Structure of PDB 4cpr Chain A Binding Site BS01

Receptor Information
>4cpr 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 ID378
InChIInChI=1S/C42H57N5O6S/c1-9-13-30-15-17-31(18-16-30)27-42(52,39(50)44-35(29(3)4)37(48)43-24-10-2)23-12-25-47(46-38(49)36(41(5,6)7)45-40(51)53-8)28-32-19-21-33(22-20-32)34-14-11-26-54-34/h9-11,14-22,26,29,35-36,52H,1-2,12-13,23-25,27-28H2,3-8H3,(H,43,48)(H,44,50)(H,45,51)(H,46,49)/t35-,36+,42+/m0/s1
InChIKeyIBNVZQRVRDNWIL-FCSANXPSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2cccs2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2cccs2)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)c3sccc3)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)c3sccc3)C(C)(C)C
FormulaC42 H57 N5 O6 S
Namemethyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain4cpr 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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PDB4cpr 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 G48 G49 I50 P81 T82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 G49 I50 P81 T82
Annotation score1
Binding affinityMOAD: Ki=35nM
PDBbind-CN: -logKd/Ki=7.46,Ki=35nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4cpr, PDBe:4cpr, PDBj:4cpr
PDBsum4cpr
PubMed25054811
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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