Structure of PDB 1vij Chain B Binding Site BS01

Receptor Information
>1vij 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDBAY
InChIInChI=1S/C64H82N4O10S2/c1-41(2)55(67-59(71)49(39-79(75,76)63(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)61(73)65-53(35-43-23-13-11-14-24-43)57(69)58(70)54(36-44-25-15-12-16-26-44)66-62(74)56(42(3)4)68-60(72)50(40-80(77,78)64(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-58,69-70H,35-40H2,1-10H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1
InChIKeySLMNRLLEZHMSPU-GUGFCMTPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C
ACDLabs 10.04O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C)Cc6c5ccccc5ccc6
CACTVS 3.341CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C
FormulaC64 H82 N4 O10 S2
Name
ChEMBLCHEMBL568883
DrugBank
ZINC
PDB chain1vij Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vij Structure of HOE/BAY 793 complexed to human immunodeficiency virus (HIV-1) protease in two different crystal forms--structure/function relationship and influence of crystal packing.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R8 D25 D29 I47 G49 I50 P81 V82
Binding residue
(residue number reindexed from 1)		R8 D25 D29 I47 G49 I50 P81 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.52,IC50=0.3nM
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:1vij, PDBe:1vij, PDBj:1vij
PDBsum1vij
PubMed9346283
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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