Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T47081 | Target Info | |||
| Target Name | Rotamase A (PPIA) | ||||
| Synonyms | PPIA; Cyclophilin A; CyPA | ||||
| Target Type | Successful Target | ||||
| Gene Name | PPIA | ||||
| Biochemical Class | Cis-trans-isomerases | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Amifampridine | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with pyridine-3,4-diamine | PDB:5NOW | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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| Ligand Name: L-alanine | Ligand Info | |||||
| Structure Description | CYCLOPHILIN A COMPLEXED WITH DIPEPTIDE ALA-PRO | PDB:2CYH | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [2] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQLE
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| Ligand Name: 1313212-89-3 | Ligand Info | |||||
| Structure Description | Cyclophilin A single mutant D66A in complex with an inhibitor. | PDB:6GS6 | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | Yes | [3] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGAFTGG75 KSIYGEKFED85 ENFILKHTGP95 GILSMANAGP105 NTNGSQFFIC 115 TAKTEWLDGK125 HVVFGKVKEG135 MNIVEAMERF145 GSRNGKTSKK155 ITIADCGQLE 165
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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 .EA4 or .EA42 or .EA43 or :3EA4;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:74 or .A:82 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; 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: Sanglifehrin A | Ligand Info | |||||
| Structure Description | Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6A resolution | PDB:1YND | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQLE
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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 .SFA or .SFA2 or .SFA3 or :3SFA;style chemicals stick;color identity;select .A:55 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:63 or .A:69 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:125 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG55
3.198
ILE57
3.748
PRO58
4.600
GLY59
3.506
PHE60
3.602
MET61
3.572
GLN63
3.026
ARG69
4.118
GLY72
3.979
THR73
3.407
GLY74
4.903
MET100
4.969
ALA101
3.302
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| Ligand Name: Ethyl Oxo(Piperidin-1-Yl)Acetate | Ligand Info | |||||
| Structure Description | Enzymatic and Structural Characterisation of Non Peptide Ligand Cyclophilin Complexes | PDB:1W8M | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [5] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .E1P or .E1P2 or .E1P3 or :3E1P;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SACCHARIN | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with Saccharin. | PDB:4N1O | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [6] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .LSA or .LSA2 or .LSA3 or :3LSA;style chemicals stick;color identity;select .A:30 or .A:31 or .A:34 or .A:44 or .A:45 or .A:46 or .A:60 or .A:61 or .A:63 or .A:67 or .A:68 or .A:76 or .A:78 or .A:79 or .A:86 or .A:95 or .A:96 or .A:100 or .A:101 or .A:102 or .A:113 or .A:122 or .A:126 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO30
3.478
LYS31
3.577
GLU34
3.616
LYS44
4.925
GLY45
3.104
PHE46
3.433
PHE60
3.611
MET61
3.995
GLN63
3.144
PHE67
3.841
THR68
3.905
LYS76
3.385
ILE78
4.215
TYR79
3.378
GLU86
4.767
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| Ligand Name: (3r)-1-acetyl-3-methylpiperidine | Ligand Info | |||||
| Structure Description | Enzymatic and structural characterization of non peptide ligand cyclophilin complexes | PDB:1W8L | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [5] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .1P3 or .1P32 or .1P33 or :31P3;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:100 or .A:101 or .A:102 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Alpha-Aminobutyric Acid | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
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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 .ABA or .ABA2 or .ABA3 or :3ABA;style chemicals stick;color identity;select .A:65 or .A:74 or .A:75 or .A:103 or .A:104 or .A:105 or .A:113; 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-Methylleucine | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
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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 .MLE or .MLE2 or .MLE3 or :3MLE;style chemicals stick;color identity;select .A:57 or .A:59 or .A:62 or .A:105 or .A:123 or .A:124; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sarcosine | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
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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 .SAR or .SAR2 or .SAR3 or :3SAR;style chemicals stick;color identity;select .A:74 or .A:75; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-serine | Ligand Info | |||||
| Structure Description | CYCLOPHILIN A COMPLEXED WITH DIPEPTIDE SER-PRO | PDB:3CYH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQLE
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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 .SER or .SER2 or .SER3 or :3SER;style chemicals stick;color identity;select .A:63 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:113 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [3H]histidine | Ligand Info | |||||
| Structure Description | CYCLOPHILIN A COMPLEXED WITH DIPEPTIDE HIS-PRO | PDB:4CYH | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQLE
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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 .HIS or .HIS2 or .HIS3 or :3HIS;style chemicals stick;color identity;select .A:55 or .A:63 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with tri-vector ligand 10. | PDB:6GJL | ||||
| Method | X-ray diffraction | Resolution | 1.16 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .F1Q or .F1Q2 or .F1Q3 or :3F1Q;style chemicals stick;color identity;select .A:54 or .A:55 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; 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-Diaminopyridine | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with 2,3-Diaminopyridine | PDB:5LUD | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [9] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .76X or .76X2 or .76X3 or :376X;style chemicals stick;color identity;select .A:63 or .A:72 or .A:73 or .A:74 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynylcarbamoyl]amino]acetate | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with tri-vector ligand 5. | PDB:6GJY | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .F1Z or .F1Z2 or .F1Z3 or :3F1Z;style chemicals stick;color identity;select .A:54 or .A:55 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS54
4.880
ARG55
3.220
PHE60
3.947
MET61
4.199
GLN63
2.878
ASN71
4.676
GLY72
2.836
THR73
4.637
GLY74
4.391
MET100
4.981
ALA101
3.244
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| Ligand Name: Tetrahydro-2(1H)-pyrimidinone | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with hexahydropyrimidin-2-one | PDB:5NOU | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .L60 or .L602 or .L603 or :3L60;style chemicals stick;color identity;select .A:25 or .A:30 or .A:31 or .A:34 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:79 or .A:89 or .A:90 or .A:91 or .A:93 or .A:97 or .A:113 or .A:122 or .A:126 or .A:128 or .A:131; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-amino-3H-pyridin-6-one | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 3-amino-1H-pyridin-2-one | PDB:5NOS | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .92Z or .92Z2 or .92Z3 or :392Z;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with tri-vector ligand 4. | PDB:6GJM | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .L36 or .L362 or .L363 or :3L36;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; 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: 3,4-Diaminobenzamide | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 3,4-diaminobenzamide | PDB:5NOY | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .93K or .93K2 or .93K3 or :393K;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:82 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Amino-4-chloropyrimidine | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 4-chloropyrimidin-5-amine | PDB:5NOT | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .938 or .9382 or .9383 or :3938;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:82 or .A:83 or .A:84 or .A:101 or .A:102 or .A:103 or .A:106 or .A:107 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzohydrazide | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with benzohydrazide. | PDB:4N1S | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [10] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
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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 .WM4 or .WM42 or .WM43 or :3WM4;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:100 or .A:101 or .A:102 or .A:103 or .A:104 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Amino-2-chloropyridine | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 2-chloropyridin-3-amine | PDB:5NOX | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
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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 .L97 or .L972 or .L973 or :3L97;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:101 or .A:102 or .A:103 or .A:107 or .A:109 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzamide | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with Benzamide. | PDB:4N1N | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [11] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UNU or .UNU2 or .UNU3 or :3UNU;style chemicals stick;color identity;select .A:60 or .A:61 or .A:63 or .A:101 or .A:102 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-3-chloropyridine | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 3-chloropyridin-2-amine | PDB:5NOQ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93E or .93E2 or .93E3 or :393E;style chemicals stick;color identity;select .A:63 or .A:72 or .A:73 or .A:74 or .A:82 or .A:83 or .A:84 or .A:101 or .A:102 or .A:103 or .A:106 or .A:107 or .A:109 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with the tri-vector ligand 8. | PDB:6GJI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1E or .F1E2 or .F1E3 or :3F1E;style chemicals stick;color identity;select .A:54 or .A:55 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS54
2.985
ARG55
3.372
PHE60
3.997
MET61
4.332
GLN63
2.817
ASN71
4.280
GLY72
3.089
THR73
4.821
GLY74
4.288
MET100
4.799
ALA101
3.127
|
|||||
| Ligand Name: 3,4-Diaminobenzhydrazide | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 3,4-diaminobenzohydrazide | PDB:5NOZ | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
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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 .L99 or .L992 or .L993 or :3L99;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with cyclohexanecarboxamide. | PDB:4N1Q | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [12] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WM2 or .WM22 or .WM23 or :3WM2;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:100 or .A:101 or .A:102 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with tri-vector ligand 9. | PDB:6GJR | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F0W or .F0W2 or .F0W3 or :3F0W;style chemicals stick;color identity;select .A:54 or .A:55 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with tri-vector ligand 15. | PDB:6GJN | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F0Q or .F0Q2 or .F0Q3 or :3F0Q;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:125 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS54
2.865
ARG55
2.722
ILE57
4.277
PHE60
3.957
MET61
3.734
GLN63
2.848
ASN71
4.106
GLY72
3.018
GLY74
4.317
MET100
4.867
ALA101
3.206
|
|||||
| Ligand Name: 2-Amino-3-methylpyridine | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with 3-methylpyridin-2-amine | PDB:5NOR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93Q or .93Q2 or .93Q3 or :393Q;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:82 or .A:83 or .A:84 or .A:101 or .A:102 or .A:103 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Benzenesulfonohydrazide | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with benzenesulfonohydrazide. | PDB:4N1R | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [13] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WM3 or .WM32 or .WM33 or :3WM3;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:100 or .A:101 or .A:102 or .A:103 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Picolinamide | Ligand Info | |||||
| Structure Description | Structure of Cyclophilin A in complex with Picolinamide. | PDB:4N1P | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [14] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WM1 or .WM12 or .WM13 or :3WM1;style chemicals stick;color identity;select .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:120 or .A:121 or .A:122 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2E)-2-Buten-1-yl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
|
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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 .BMT or .BMT2 or .BMT3 or :3BMT;style chemicals stick;color identity;select .A:57 or .A:65 or .A:74 or .A:103 or .A:104 or .A:105 or .A:106 or .A:113 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-Azanyl-4-(2-Methylpropoxy)quinoline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
|
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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 .QUJ or .QUJ2 or .QUJ3 or :3QUJ;style chemicals stick;color identity;select .A:93; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-Azanyl-4-(3-Azanylpropoxy)quinoline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
|
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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 .QUK or .QUK2 or .QUK3 or :3QUK;style chemicals stick;color identity;select .A:90 or .A:91 or .A:93 or .A:125 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-Azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
|
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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 .7IB or .7IB2 or .7IB3 or :37IB;style chemicals stick;color identity;select .A:30 or .A:90 or .A:91 or .A:93; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Methylvaline | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MVA or .MVA2 or .MVA3 or :3MVA;style chemicals stick;color identity;select .A:57 or .A:62 or .A:63 or .A:65 or .A:103 or .A:104 or .A:115 or .A:124 or .A:128; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanylpropanamide | Ligand Info | |||||
| Structure Description | X-ray structure of CypA-C52AK125C/CsA/aromatic foldamer complex | PDB:7PCJ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [7] |
| PDB Sequence |
VNPTVFFDIA
13 VDGEPLGRVS23 FELFADKVPK33 TAENFRALST43 GEKGFGYKGS53 CFHRIIPGFM 63 CQGGDFTRHN73 GTGGKSIYGE83 KFEDENFILK93 HTGPGILSMA103 NAGPNTNGSQ 113 FFICTAKTEW123 LDGCHVVFGK133 VKEGMNIVEA143 MERFGSRNGK153 TSKKITIADC 163 GQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7I7 or .7I72 or .7I73 or :37I7;style chemicals stick;color identity;select .A:125 or .A:126 or .A:127; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate | Ligand Info | |||||
| Structure Description | Cyclophilin A complexed with tri-vector ligand 7. | PDB:6GJP | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [8] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F0T or .F0T2 or .F0T3 or :3F0T;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:101 or .A:102 or .A:103 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:122 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3,4,5,6-Tetrahydro-2-pyrimidinethiol | Ligand Info | |||||
| Structure Description | Structure of cyclophilin A in complex with hexahydropyrimidine-2-thione | PDB:5NOV | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93B or .93B2 or .93B3 or :393B;style chemicals stick;color identity;select .A:55 or .A:60 or .A:61 or .A:63 or .A:101 or .A:102 or .A:113 or .A:122 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-Dihydroxy-3-(3-hydroxyben-zyl)-18-((E)-3-hydroxy-1-methylpropenyl)-6-isopropyl-11-methyl-9-(3-oxo-butyl)-19-oxa-1,4,7,25-tetraaza-bicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetraone | Ligand Info | |||||
| Structure Description | The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data | PDB:1NMK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [15] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .SFM or .SFM2 or .SFM3 or :3SFM;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:69 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:121 or .A:122 or .A:125 or .A:126 or .A:148; 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,5S,11S,14S,17R,18R,21E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone | Ligand Info | |||||
| Structure Description | Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | PDB:5TA4 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [16] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQLE
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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 .838 or .8382 or .8383 or :3838;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126 or .A:149; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(3-Hydroxyphenyl)methyl]-6-(Propan-2-Yl)-19-Oxa-1,4,7,25-Tetraazabicyclo[19.3.1]pentacosa-13,15-Diene-2,5,8,20-Tetrone | Ligand Info | |||||
| Structure Description | Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A | PDB:5T9W | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [16] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQLE
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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 .78E or .78E2 or .78E3 or :378E;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:125 or .A:126; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(3-Hydroxyphenyl)methyl]-10,12-Dimethoxy-9,11-Dimethyl-6-(Propan-2-Yl)-19-Oxa-1,4,7,25-Tetraazabicyclo[19.3.1]pentacosa-13,15-Diene-2,5,8,20-Tetrone | Ligand Info | |||||
| Structure Description | Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A | PDB:5T9U | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [16] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQL
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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 .7HG or .7HG2 or .7HG3 or :37HG;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:125 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 11-[(3-Hydroxyphenyl)methyl]-18-Methoxy-17-Methyl-14-(Propan-2-Yl)-3-Oxa-9,12,15,28-Tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-Tetraene-4,10,13,16-Tetrone | Ligand Info | |||||
| Structure Description | Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A | PDB:5T9Z | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [16] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQL
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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 .78R or .78R2 or .78R3 or :378R;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:73 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126 or .A:149; 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 [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | PDB:6X3Y | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [17] |
| PDB Sequence |
GHMVNPTVFF
8 DIAVDGEPLG18 RVSFELFADK28 VPKTAENFRA38 LSTGEKGFGY48 KGSCFHRIIP 58 GFMCQGGDFT68 RHNGTGGKSI78 YGEKFEDENF88 ILKHTGPGIL98 SMANAGPNTN 108 GSQFFICTAK118 TEWLDGKHVV128 FGKVKEGMNI138 VEAMERFGSR148 NGKTSKKITI 158 ADCGQL
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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 .UMM or .UMM2 or .UMM3 or :3UMM;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126; 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: Fatty acids, C6-12, mixed esters with C18-unsatd. fatty acid dimers and dipentaerythritol and isononanoic acid | Ligand Info | |||||
| Structure Description | Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A | PDB:5TA2 | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [16] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQL
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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 .78X or .78X2 or .78X3 or :378X;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:71 or .A:72 or .A:73 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126 or .A:149; 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,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone | Ligand Info | |||||
| Structure Description | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) | PDB:6X4P | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [17] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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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 .UOG or .UOG2 or .UOG3 or :3UOG;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126; 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,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone | Ligand Info | |||||
| Structure Description | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | PDB:6X4O | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [17] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQL
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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 .UO7 or .UO72 or .UO73 or :3UO7;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126 or .A:149; 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,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone | Ligand Info | |||||
| Structure Description | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) | PDB:6X4N | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [17] |
| PDB Sequence |
HMVNPTVFFD
9 IAVDGEPLGR19 VSFELFADKV29 PKTAENFRAL39 STGEKGFGYK49 GSCFHRIIPG 59 FMCQGGDFTR69 HNGTGGKSIY79 GEKFEDENFI89 LKHTGPGILS99 MANAGPNTNG 109 SQFFICTAKT119 EWLDGKHVVF129 GKVKEGMNIV139 EAMERFGSRN149 GKTSKKITIA 159 DCGQL
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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 .UOD or .UOD2 or .UOD3 or :3UOD;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126; 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,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone | Ligand Info | |||||
| Structure Description | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33) | PDB:6X4Q | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
HMVNPTVFFD
9 IAVDGEPLGR19 VSFELFADKV29 PKTAENFRAL39 STGEKGFGYK49 GSCFHRIIPG 59 FMCQGGDFTR69 HNGTGGKSIY79 GEKFEDENFI89 LKHTGPGILS99 MANAGPNTNG 109 SQFFICTAKT119 EWLDGKHVVF129 GKVKEGMNIV139 EAMERFGSRN149 GKTSKKITIA 159 DCGQL
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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 .UOJ or .UOJ2 or .UOJ3 or :3UOJ;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:107 or .A:111 or .A:113 or .A:122 or .A:126; 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 (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate | Ligand Info | |||||
| Structure Description | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | PDB:6X3R | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
VNPTVFFDIA
11 VDGEPLGRVS21 FELFADKVPK31 TAENFRALST41 GEKGFGYKGS51 CFHRIIPGFM 61 CQGGDFTRHN71 GTGGKSIYGE81 KFEDENFILK91 HTGPGILSMA101 NAGPNTNGSQ 111 FFICTAKTEW121 LDGKHVVFGK131 VKEGMNIVEA141 MERFGSRNGK151 TSKKITIADC 161 GQL
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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 .ZXX or .ZXX2 or .ZXX3 or :3ZXX;style chemicals stick;color identity;select .A:55 or .A:57 or .A:60 or .A:61 or .A:63 or .A:72 or .A:73 or .A:74 or .A:100 or .A:101 or .A:102 or .A:103 or .A:111 or .A:113 or .A:122 or .A:126; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J Mol Biol. 2017 Aug 4;429(16):2556-2570. | ||||
| REF 2 | Mechanistic implication of crystal structures of the cyclophilin-dipeptide complexes. Biochemistry. 1996 Jun 11;35(23):7362-8. | ||||
| REF 3 | Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A. doi:10.1039/C9SC04696H. | ||||
| REF 4 | Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6 A resolution. J Biol Chem. 2005 Jun 10;280(23):21965-71. | ||||
| REF 5 | Enzymatic and structural characterization of non-peptide ligand-cyclophilin complexes. Acta Crystallogr D Biol Crystallogr. 2004 Mar;60(Pt 3):479-85. | ||||
| REF 6 | Mapping the binding surface of Cyclophilin A. | ||||
| REF 7 | X-ray structure of a cystein mutant of Cyclophilin A tethered to an aromatic oligoamide foldamer complexed with Cyclosporin A | ||||
| REF 8 | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci. 2018 Oct 23;10(2):542-547. | ||||
| REF 9 | Thermo-kinetic analysis space expansion for cyclophilin-ligand interactions - identification of a new nonpeptide inhibitor using Biacore? T200. FEBS Open Bio. 2017 Feb 23;7(4):533-549. | ||||
| REF 10 | Mapping the binding surface of Cyclophilin A. | ||||
| REF 11 | Mapping the binding surface of Cyclophilin A. | ||||
| REF 12 | Mapping the binding surface of Cyclophilin A. | ||||
| REF 13 | Mapping the binding surface of Cyclophilin A. | ||||
| REF 14 | Mapping the binding surface of Cyclophilin A. | ||||
| REF 15 | Sanglifehrin-cyclophilin interaction: degradation work, synthetic macrocyclic analogues, X-ray crystal structure, and binding data. J Am Chem Soc. 2003 Apr 2;125(13):3849-59. | ||||
| REF 16 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J Med Chem. 2017 Feb 9;60(3):1000-1017. | ||||
| REF 17 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J Chem Inf Model. 2020 Jul 27;60(7):3489-3498. | ||||
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