Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T56915 | Target Info | |||
| Target Name | Human immunodeficiency virus Protease (HIV PR) | ||||
| Synonyms | HIV Retropepsin; HIV PR | ||||
| Target Type | Successful Target | ||||
| Gene Name | HIV PR | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Saquinavir | Ligand Info | |||||
| Structure Description | crystal structure of HIV protease model precursor/Saquinavir complex | PDB:3TL9 | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [1] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Amprenavir | Ligand Info | |||||
| Structure Description | Crystal Structure of HIV-1 Protease Mutant I84V with Antiviral Drug Amprenavir | PDB:3NU9 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNVIGRNLL90 TQIGATLNF
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| Ligand Name: Formamide | Ligand Info | |||||
| Structure Description | New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline | PDB:3K4V | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | Yes | [3] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ARF or .ARF2 or .ARF3 or :3ARF;style chemicals stick;color identity;select .A:1 or .A:2; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Mozenavir | Ligand Info | |||||
| Structure Description | HIV-1 MUTANT (I84V) PROTEASE COMPLEXED WITH DMP450 | PDB:1MER | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
PQVTLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DMQ or .DMQ2 or .DMQ3 or :3DMQ;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:80 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: XM-323 | Ligand Info | |||||
| Structure Description | HIV-1 MUTANT (V82F) PROTEASE COMPLEXED WITH DMP323 | PDB:1MET | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [4] |
| PDB Sequence |
PQVTLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PFNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DMP or .DMP2 or .DMP3 or :3DMP;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:80 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution | PDB:1ZSF | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [5] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEIGHKA71 IGTVLVGPTP81 VNIIGRNLLT91 QIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:1 or .A:11 or .A:12 or .A:13 or .A:65 or .A:66 or .A:68 or .A:69; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2R,3R,4R,5R)-2,5-Bis[(2,4-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]hexanediamide | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | PDB:1W5W | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BE4 or .BE42 or .BE43 or :3BE4;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:80 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-[2,5-O-DI-3-Fluoro-benzyl-glucaryl]-DI-[1-amino-indan-2-OL] | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | PDB:1W5V | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BE3 or .BE32 or .BE33 or :3BE3;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2R,3R,4R,5R)-2,5-Bis[(2,3-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]hexanediamide | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | PDB:1W5X | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [6] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BE5 or .BE52 or .BE53 or :3BE5;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2R,3R,4R,5R)-2,5-Bis[(2,5-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-YL]hexanediamide | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | PDB:1W5Y | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [6] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BE6 or .BE62 or .BE63 or :3BE6;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of A17 HIV-1 Protease in Complex with Inhibitor KNI-1657 | PDB:5YOJ | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [7] |
| PDB Sequence |
PQITLWKRPF
10 VTIKIGGQLK20 EALLDTGADD30 TIIEEMSLPG40 RWKPKIVGGI50 GGFIKVREYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNVIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Z0 or .8Z02 or .8Z03 or :38Z0;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-[(2-Fluoroprop-2-En-1-Yl)oxy]hexahydrofuro[2,3-B]furan-3-Yl {(2s,3r)-3-Hydroxy-4-[{[2-(Methylamino)-1,3-Benzoxazol-6-Yl]sulfonyl}(2-Methylpropyl)amino]-1-Phenylbutan-2-Yl}carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AGZ | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QHA or .QHA2 or .QHA3 or :3QHA;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-(3,3,3-Trifluoropropoxy)hexahydrofuro[2,3-B]furan-3-Yl {(2s,3r)-3-Hydroxy-4-[{[2-(Methylamino)-1,3-Benzoxazol-6-Yl]sulfonyl}(2-Methylpropyl)amino]-1-Phenylbutan-2-Yl}carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AH8 | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7W or .C7W2 or .C7W3 or :3C7W;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,3br,6as,7as)-Octahydrodifuro[2,3-B:3',2'-D]furan-3-Yl [(1s,2r)-1-Benzyl-2-Hydroxy-3-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}propyl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A | PDB:3OK9 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [9] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G52 or .G522 or .G523 or :3G52;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N1-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-(hydroxymethyl)phenyl]sulfonyl-isobutyl-amino]propyl]-N3-methyl-N3-[(4-methyloxazol-2-yl)methyl]benzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group | PDB:5UPZ | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [10] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8HD or .8HD2 or .8HD3 or :38HD;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-(Methylamino)hexahydrofuro[2,3-B]furan-3-Yl [(2s,3r)-4-{[(4-Aminophenyl)sulfonyl](2-Methylpropyl)amino}-3-Hydroxy-1-Phenylbutan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | PDB:5BS4 | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [11] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4UX or .4UX2 or .4UX3 or :34UX;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,6as)-4,4-Difluorohexahydrofuro[2,3-B]furan-3-Yl [(2s,3r)-4-{[(4-Aminophenyl)sulfonyl](2-Methylpropyl)amino}-3-Hydroxy-1-Phenylbutan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | PDB:4U8W | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G10 or .G102 or .G103 or :3G10;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-3-[(2R)-2-(4-methylthiazol-2-yl)pyrrolidine-1-carbonyl]benzamide | Ligand Info | |||||
| Structure Description | HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group | PDB:5UOV | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [10] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8FP or .8FP2 or .8FP3 or :38FP;style chemicals stick;color identity;select .A:8 or .A:10 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-(2-Methoxyethoxy)hexahydrofuro[2,3-B]furan-3-Yl {(2s,3r)-3-Hydroxy-4-[{[(2z)-2-(Methylimino)-2,3-Dihydro-1,3-Benzoxazol-6-Yl]sulfonyl}(2-Methylpropyl)amino]-1-Phenylbutan-2-Yl}carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AHA | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZLP or .ZLP2 or .ZLP3 or :3ZLP;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:47 or .A:48 or .A:49 or .A:50 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-Methoxyhexahydrofuro[2,3-B]furan-3-Yl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | HIV-1 wild type protease with a substituted bis-Tetrahydrofuran inhibitor, GRL-044-10A | PDB:3QAA | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [13] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G04 or .G042 or .G043 or :3G04;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-(2-Methoxyethoxy)hexahydrofuro[2,3-B]furan-3-Yl [(2s,3r)-4-{[(4-Aminophenyl)sulfonyl](2-Methylpropyl)amino}-3-Hydroxy-1-Phenylbutan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AH9 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7L or .C7L2 or .C7L3 or :3C7L;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-[2-(Methylamino)-2-Oxoethoxy]hexahydrofuro[2,3-B]furan-3-Yl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AHC | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VXL or .VXL2 or .VXL3 or :3VXL;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,3as,4r,6ar)-4-[2-(Methylamino)-2-Oxoethoxy]hexahydrofuro[2,3-B]furan-3-Yl {(2s,3r)-3-Hydroxy-4-[{[(2z)-2-(Methylimino)-2,3-Dihydro-1,3-Benzoxazol-6-Yl]sulfonyl}(2-Methylpropyl)amino]-1-Phenylbutan-2-Yl}carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AHB | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5L or .J5L2 or .J5L3 or :3J5L;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate | Ligand Info | |||||
| Structure Description | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | PDB:5AH6 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [8] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C7U or .C7U2 or .C7U3 or :3C7U;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-Tetrahydrofuran-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-YL)-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-YL)-3-hydroxy-1-phenylbutan-2-ylcarbamate | Ligand Info | |||||
| Structure Description | Structure of HIV1 protease and hh1_173_3a complex. | PDB:2BBB | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [14] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HH1 or .HH12 or .HH13 or :3HH1;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | PDB:4CPW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [15] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V78 or .V782 or .V783 or :3V78;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl [(1s)-1-({2-[(4r)-4-Benzyl-4-Hydroxy-5-{[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]amino}-5-Oxopentyl]-2-(4-Bromobenzyl)hydrazino}carbonyl)-2,2-Dimethylpropyl]carbamate | Ligand Info | |||||
| Structure Description | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | PDB:2UXZ | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [16] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HI1 or .HI12 or .HI13 or :3HI1;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-[2,5-O-DI-2-Fluoro-benzyl-glucaryl]-DI-[1-amino-indan-2-OL] | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with the inhibitor bea403 | PDB:1EC0 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [6] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BED or .BED2 or .BED3 or :3BED;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:80 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl N-[(2S)-1-[2-[(4R)-4-hydroxy-5-[[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]amino]-5-oxo-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | PDB:4CPR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [15] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .378 or .3782 or .3783 or :3378;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl [(2s)-1-(2-{(4r)-4-Hydroxy-5-{[(2s)-3-Methyl-1-Oxo-1-(Prop-2-En-1-Ylamino)butan-2-Yl]amino}-5-Oxo-4-[4-(Prop-2-En-1-Yl)benzyl]pentyl}-2-[4-(Pyridin-4-Yl)benzyl]hydrazinyl)-3,3-Dimethyl-1-Oxobutan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | PDB:4CP7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [15] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MW or .9MW2 or .9MW3 or :39MW;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N,N-[2,5-O-Dibenzyl-glucaryl]-DI-[valinyl-aminomethanyl-pyridine] | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with the inhibitor MSA367 | PDB:1EC3 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MS3 or .MS32 or .MS33 or :3MS3;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:80 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{1-Benzyl-(2S,3S)-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide | Ligand Info | |||||
| Structure Description | INFLUENCE OF STEREOCHEMISTRY ON ACTIVITY AND BINDING MODES FOR C2 SYMMETRY-BASED DIOL INHIBITORS OF HIV-1 PROTEASE | PDB:1HVK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [18] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A79 or .A792 or .A793 or :3A79;style chemicals stick;color identity;select .A:8 or .A:10 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:80 or .A:81 or .A:82 or .A:84 or .A:87; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,5-Dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-YL)-amide] | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with the inhibitor BEA425 | PDB:1D4I | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [17] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEG or .BEG2 or .BEG3 or :3BEG;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N-[2,5-O-[Dibenzyl]-glucaryl]-DI-[isoleucyl-amido-methane] | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with the inhibitor BEA322 | PDB:1EBW | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [17] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEI or .BEI2 or .BEI3 or :3BEI;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl N-[(2S)-1-[2-[3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | PDB:4CPX | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [15] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3W or .J3W2 or .J3W3 or :3J3W;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-Tetrahydro-3-furanyl {(2S,3S)-4-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate | Ligand Info | |||||
| Structure Description | crystal structure of HIV-1 protease-hup | PDB:1NPA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3NH or .3NH2 or .3NH3 or :33NH;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one | Ligand Info | |||||
| Structure Description | HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC UREA INHIBITOR AHA001 | PDB:1AJX | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AH1 or .AH12 or .AH13 or :3AH1;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,7-Dibenzyl-1,1-dioxo-3,6-bis-phenoxymethyl-[1,2,7]thiadiazepane-4,5-diol | Ligand Info | |||||
| Structure Description | HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006 | PDB:1AJV | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NMB or .NMB2 or .NMB3 or :3NMB;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(Benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid 3-[(1H-benzimidazol-2-ylmethylcarbamoyl)-1-benzyl-2-hydroxypropyl]-amide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE | PDB:1HTG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [21] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G37 or .G372 or .G373 or :3G37;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:76 or .A:80 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzyl [(1s,4s,7s,8r,9r,10s,13s,16s)-7,10-Dibenzyl-8,9-Dihydroxy-1,16-Dimethyl-4,13-Bis(1-Methylethyl)-2,5,12,15,18-Pentaoxo-20-Phenyl-19-Oxa-3,6,11,14,17-Pentaazaicos-1-Yl]carbamate | Ligand Info | |||||
| Structure Description | STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR | PDB:3TLH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [22] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TL or .3TL2 or .3TL3 or :33TL;style chemicals stick;color identity;select .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[[1-[N-Acetamidyl]-[1-cyclohexylmethyl-2-hydroxy-4-isopropyl]-but-4-YL]-carbonyl]-glutaminyl-arginyl-amide | Ligand Info | |||||
| Structure Description | ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT | PDB:1AXA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [23] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGSDD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U0E or .U0E2 or .U0E3 or :3U0E;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:52 or .A:53 or .A:76 or .A:80 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1S,2R)-2-carbamoyloxy-2,3-dihydro-1H-inden-1-yl]-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of HIV protease complexed with LGZ479 | PDB:1NPW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [24] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGZ or .LGZ2 or .LGZ3 or :3LGZ;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {1-Benzyl-3-[2-benzyl-3-oxo-4-(1-oxo-1,2,3,4-tetrahydro-isoquinolin-4-YL)-2,3-dihydro-1H-pyrrol-2-YL]-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-YL ester | Ligand Info | |||||
| Structure Description | Crystal structure of HIV-1 protease complexed with LDC271 | PDB:1NPV | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [24] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L27 or .L272 or .L273 or :3L27;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Tert-butyl 4-[({[1-((1S,2R)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl)-1H-1,2,3-triazol-4-YL]methyl}amino)carbonyl]benzylcarbamate | Ligand Info | |||||
| Structure Description | HIV Protease with Scripps AB-3 Inhibitor | PDB:1ZPA | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [25] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A83 or .A832 or .A833 or :3A83;style chemicals stick;color identity;select .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{(2s,3s)-3-[(Tert-Butoxycarbonyl)amino]-2-Hydroxy-4-Phenylbutyl}-L-Phenylalanyl-L-Alpha-Glutamyl-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 | PDB:1ZSR | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [5] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEIGHKA71 IGTVLVGPTP81 VNIIGRNLLT91 QIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ZT or .0ZT2 or .0ZT3 or :30ZT;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N,N'-(Iminodiethane-2,1-Diyl)bis[4-Amino-N-(2-Methylpropyl)benzenesulfonamide] | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with an isobutyl decorated oligoamine (symmetric binding mode) | PDB:3PSU | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [26] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LJG or .LJG2 or .LJG3 or :3LJG;style chemicals stick;color identity;select .A:25 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Inhibitor bea409 | Ligand Info | |||||
| Structure Description | HIV-1 protease in complex with the inhibitor BEA409 | PDB:1EC1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [17] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEE or .BEE2 or .BEE3 or :3BEE;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:53 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(Benzylcarbamoyl-phenylacetylamino-methyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid (hydroxymethyl-2-phenylethyl)amide | Ligand Info | |||||
| Structure Description | X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE | PDB:1HTF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [21] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G26 or .G262 or .G263 or :3G26;style chemicals stick;color identity;select .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl N-{(4s,5s)-5-[(L-Alanyl-L-Alanyl)amino]-4-Hydroxy-6-Phenylhexanoyl}-L-Valyl-L-Valinate | Ligand Info | |||||
| Structure Description | The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations | PDB:1HEG | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [27] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEENSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PSI or .PSI2 or .PSI3 or :3PSI;style chemicals stick;color identity;select .E:8 or .E:25 or .E:27 or .E:28 or .E:29 or .E:30 or .E:32 or .E:47 or .E:48 or .E:49 or .E:50 or .E:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2-Phenyl-1-carbobenzyl-oxyvalyl-amino)-ethyl-phosphinic acid | Ligand Info | |||||
| Structure Description | INHIBITION OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE BY A C2-SYMMETRIC PHOSPHINATE SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS | PDB:1HOS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [28] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PHP or .PHP2 or .PHP3 or :3PHP;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:80 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2r,4s,5s,1's)-2-Phenylmethyl-4-hydroxy-5-(tert-butoxycarbonyl)amino-6-phenyl hexanoyl-n-(1'-imidazo-2-yl)-2'-methylpropanamide | Ligand Info | |||||
| Structure Description | AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS | PDB:1SBG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [29] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMNLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IM1 or .IM12 or .IM13 or :3IM1;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[3-Benzyl-5-(1-alanyl-aminoethyl)-2,3,6,7-tetrahydro-1H-azepin-1-YL]-1-oxopropyl-valinyl-valine-methylester | Ligand Info | |||||
| Structure Description | A CHECK ON RATIONAL DRUG DESIGN. CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A NOVEL GAMMA-TURN MIMETIC | PDB:1HBV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [30] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GAN or .GAN2 or .GAN3 or :3GAN;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl {(2s)-1-[2-(Biphenyl-4-Ylmethyl)-2-{(4r)-4-Hydroxy-5-{[(2s)-3-Methyl-1-Oxo-1-(Prop-2-En-1-Ylamino)butan-2-Yl]amino}-5-Oxo-4-[4-(Prop-2-En-1-Yl)benzyl]pentyl}hydrazinyl]-3,3-Dimethyl-1-Oxobutan-2-Yl}carbamate | Ligand Info | |||||
| Structure Description | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | PDB:4COE | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [15] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIPIEICGHK70 AIGTVLVGPT80 PTNVIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M17 or .M172 or .M173 or :3M17;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:81 or .A:82 or .A:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2r,4s)-2-[(r)-Benzylcarbamoyl-phenylacetyl-methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid | Ligand Info | |||||
| Structure Description | X-RAY CRYSTALLOGRAPHIC STUDIES OF A SERIES OF PENICILLIN-DERIVED ASYMMETRIC INHIBITORS OF HIV-1 PROTEASE | PDB:1HTE | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [21] |
| PDB Sequence |
> Chain A
PQITLWQRPL 10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF> Chain C LQES |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G23 or .G232 or .G233 or :3G23;style chemicals stick;color identity;select .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:84 or .C:202; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site | PDB:5W5W | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [31] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMNLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HV9 or .HV92 or .HV93 or :3HV9;style chemicals stick;color identity;select .A:1 or .A:2 or .A:3 or .A:10 or .A:11 or .A:12 or .A:67; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Oximinoarylsulfonamide | Ligand Info | |||||
| Structure Description | HIV Protease with oximinoarylsulfonamide bound | PDB:1YT9 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [32] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OIS or .OIS2 or .OIS3 or :3OIS;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:45 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate | Ligand Info | |||||
| Structure Description | HIV Protease, pseudo-symmetric inhibitors | PDB:3GGV | ||||
| Method | X-ray diffraction | Resolution | 3.09 Å | Mutation | No | [33] |
| PDB Sequence |
PQITLWQRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVLEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QILIEICGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGCTLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GGV or .GGV2 or .GGV3 or :3GGV;style chemicals stick;color identity;select .B:8 or .B:23 or .B:25 or .B:27 or .B:28 or .B:29 or .B:30 or .B:32 or .B:47 or .B:48 or .B:49 or .B:50 or .B:81 or .B:82 or .B:84; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron | Ligand Info | |||||
| Structure Description | Wild-type HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir | PDB:6C8X | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [34] |
| PDB Sequence |
PQITLWKRPL
10 VTIKIGGQLK20 EALLDTGADD30 TVIEEMSLPG40 RWKPKMIGGI50 GGFIKVRQYD 60 QIIIEIAGHK70 AIGTVLVGPT80 PVNIIGRNLL90 TQIGATLNF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVR or .BVR2 or .BVR3 or :3BVR;style chemicals stick;color identity;select .A:8 or .A:23 or .A:25 or .A:27 or .A:28 or .A:29 or .A:30 or .A:32 or .A:45 or .A:47 or .A:48 or .A:49 or .A:50 or .A:76 or .A:81 or .A:82 or .A:84; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry. 2012 Feb 7;51(5):1041-50. | ||||
| REF 2 | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. FEBS J. 2010 Sep;277(18):3699-714. | ||||
| REF 3 | Carbamylation of N-terminal proline. ACS Med Chem Lett. 2010 Jun 2;1(6):254-7. | ||||
| REF 4 | Molecular basis of HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with cyclic urea inhibitors. Biochemistry. 1997 Feb 18;36(7):1573-80. | ||||
| REF 5 | On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution. Acta Crystallogr D Biol Crystallogr. 2006 May;62(Pt 5):489-97. | ||||
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