Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T42881 | Target Info | |||
| Target Name | Cytomegalovirus Protease (CMV UL80) | ||||
| Synonyms | UL80; Capsid protein P40; Assemblin | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | CMV UL80 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate | Ligand Info | |||||
| Structure Description | Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor | PDB:7TCZ | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [1] |
| PDB Sequence |
QQSQAVAPVY
15 VGGFLARYDQ25 SPDEAELLLP35 RDVVEHWLHV55 ALPLNINHDD65 TAVVGHVAAM 75 QSVRDGLFAL85 GAVTSPRFLE95 IVRRASEKSE105 LVSRGPVSPL115 QPDKVVEFLS 125 GSYAGLSLSF155 KHVALCSVGR165 RRGTLAVYGR175 DPEWVTQRFP185 DLTAADRDGL 195 RAQWQRSGDP213 FRSDSYGLLG223 NSVDALYIRE233 RLPKLRYDKQ243 LVGVTERESY 253 VKA
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| Ligand Name: (2s)-2-(3,3-Dimethylbutanoylamino)-N-[(2s)-1-[[(2s,3s)-3-Hydroxy-4-[(4-Iodophenyl)methylamino]-4-Oxo-Butan-2-Yl]amino]-1,4-Dioxo-4-Pyrrol-1-Yl-Butan-2-Yl]-3,3-Dimethyl-Butanamide | Ligand Info | |||||
| Structure Description | HCMV protease inhibitor complex | PDB:2WPO | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
DEQQSQAVAP
13 VYVGGFLARY23 DQSPDEAELL33 LPRDVVEHWL43 HAQLSVALPL59 NINHDDTAVV 69 GHVAAMQSVR79 DGLFCLGCVT89 SPRFLEIVRR99 ASEKSELVSR109 GPVSPLQPDK 119 VVEFLSGSYA129 GLSLSSRRCD139 DVEQTTPFKH157 VALCSVGRRR167 GTLAVYGRDP 177 EWVMQRFPDL187 TAADRDGLRA197 QWQSGDPFRS216 DSYGLLGNSV226 DAMYIRERLP 236 KLRYDKQLVG246 VTERESYVKA256
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GLU31
3.187
LEU32
3.821
ASN62
4.346
HIS63
2.024
LEU131
4.392
SER132
1.434
LEU133
2.259
SER134
2.418
SER135
1.808
ARG136
3.484
ARG137
3.368
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| Ligand Name: N-(6-Aminohexanoyl)-3-Methyl-L-Valyl-3-Methyl-L-Valyl-N~1~-[(2s,3s)-3-Hydroxy-4-Oxo-4-{[(1r)-1-Phenylpropyl]amino}butan-2-Yl]-N~4~,N~4~-Dimethyl-L-Aspartamide | Ligand Info | |||||
| Structure Description | Complex structure of HCMV Protease and a peptidomimetic inhibitor | PDB:1NJU | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
DEQQSQAVAP
13 VYVGGFLARY23 DQSPDEAELL33 LPRDVVEHWL43 HAQLSVALPL59 NINHDDTAVV 69 GHVAAMQSVR79 DGLFCLGCVT89 SPRFLEIVRR99 ASEKSELVSR109 GPVSPLQPDK 119 VVEFLSGSYA129 GLSLSSRRCD139 DVEQTTPFKH157 VALCSVGRRR167 GTLAVYGRDP 177 EWVTQRFPDL187 TAADRDGLRA197 QWQSGDPFRS216 DSYGLLGNSV226 DALYIRERLP 236 KLRYDKQLVG246 VTERESYVKA256
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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 .0FP or .0FP2 or .0FP3 or :30FP;style chemicals stick;color identity;select .A:31 or .A:32 or .A:62 or .A:63 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:137 or .A:156 or .A:157 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:231 or .A:237; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU31
3.369
LEU32
3.712
ASN62
3.547
HIS63
2.827
LEU131
3.977
SER132
1.439
LEU133
3.064
SER134
2.730
SER135
2.737
ARG136
3.174
ARG137
2.698
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Inhibiting a dynamic viral protease by targeting a non-catalytic cysteine. Cell Chem Biol. 2022 May 19;29(5):785-798.e19. | ||||
| REF 2 | Conserved mode of peptidomimetic inhibition and substrate recognition of human cytomegalovirus protease. Nat Struct Biol. 1998 Sep;5(9):819-26. | ||||
| REF 3 | Structural and biochemical studies of inhibitor binding to human cytomegalovirus protease. Biochemistry. 2003 Feb 4;42(4):885-91. | ||||
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