Structure of PDB 4cp7 Chain A Binding Site BS01

Receptor Information
>4cp7 Chain A (length=99) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
Ligand information
Ligand ID9MW
InChIInChI=1S/C43H58N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h9-10,13-22,25-26,30,36-37,54H,1-2,11-12,23-24,27-29H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1
InChIKeyAZJLJLJSOQLYEA-COCJHVOVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccncc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccncc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccncc3)C(C)(C)C
ACDLabs 12.01O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C/C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ccncc2)cc3)C(C)C
FormulaC43 H58 N6 O6
Name
ChEMBL
DrugBank
ZINCZINC000263620256
PDB chain4cp7 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cp7 Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I47 G48 G49 I50 P81 T82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I47 G48 G49 I50 P81 T82
Annotation score1
Binding affinityMOAD: Ki=7.8nM
PDBbind-CN: -logKd/Ki=8.11,Ki=7.8nM
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4cp7, PDBe:4cp7, PDBj:4cp7
PDBsum4cp7
PubMed25054811
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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