Structure of PDB 4a6c Chain B Binding Site BS01

Receptor Information
>4a6c Chain B (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 IDQG9
InChIInChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-15-17-31(18-16-30)32-19-22-44-23-20-32)24-10-21-43(26-29-11-6-5-7-12-29)36(50)28-48(40(43)52)37-34-14-9-8-13-33(34)25-35(37)49/h5-9,11-20,22-23,35-38,49-50H,10,21,24-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1
InChIKeyZKMZXBMNTSRUBW-NPHQGNLKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
ACDLabs 12.01O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@@H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC
FormulaC43 H51 N5 O6
NameMETHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
ChEMBLCHEMBL2031101
DrugBank
ZINCZINC000084669157
PDB chain4a6c Chain B Residue 1200 [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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PDB4a6c Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L123 D125 G127 A128 D129 G148 G149 I150 F153 P181 V184
Binding residue
(residue number reindexed from 1)		L23 D25 G27 A28 D29 G48 G49 I50 F53 P81 V84
Annotation score1
Binding affinityMOAD: Ki=4.2nM
PDBbind-CN: -logKd/Ki=7.92,Ki=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4a6c, PDBe:4a6c, PDBj:4a6c
PDBsum4a6c
PubMed22376008
UniProtP35963|POL_HV1Y2 Gag-Pol polyprotein (Gene Name=gag-pol)

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