Structure of PDB 4u7v Chain A Binding Site BS01

Receptor Information
>4u7v Chain A (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
Global viewLocal viewStructure summary

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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 G48 G49 I50 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G48 G49 I50 P81 V82 I84
Annotation score1
Binding affinityPDBbind-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
View graph for
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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