Structure of PDB 4u7v Chain B Binding Site BS01

Receptor Information
>4u7v Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID3EN
InChIInChI=1S/C28H36N4O4S/c1-19(2)26(29)27(34)31-22(13-20-9-5-3-6-10-20)15-25(33)24(14-21-11-7-4-8-12-21)32-28(35)36-17-23-16-30-18-37-23/h3-12,16,18-19,22,24-26,33H,13-15,17,29H2,1-2H3,(H,31,34)(H,32,35)/t22-,24-,25-,26-/m0/s1
InChIKeyJJZMZBZVLFGIEU-GKXKVECMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](N)C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
ACDLabs 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(N)C(C)C)Cc3ccccc3
OpenEye OEToolkits 1.9.2CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)OCc3cncs3)O)N
CACTVS 3.385CC(C)[C@H](N)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
OpenEye OEToolkits 1.9.2CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc3cncs3)O)N
FormulaC28 H36 N4 O4 S
NameN-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
ChEMBL
DrugBank
ZINC
PDB chain4u7v Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u7v Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 G48 G49 I50
Annotation score1
Binding affinityMOAD: Ki=3.2uM
PDBbind-CN: -logKd/Ki=5.49,Ki=3.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4u7v, PDBe:4u7v, PDBj:4u7v
PDBsum4u7v
PubMed25751579
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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