Structure of PDB 4a4q Chain A Binding Site BS01

Receptor Information
>4a4q 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 IDUX9
InChIInChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
InChIKeyUUCOHTKAVQHJKS-IQEGRXIQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)NN(CC[C@@]1([C@@H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC
CACTVS 3.370COC(=O)N[CH](C(=O)NN(CC[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)NN(CCC1(C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC
CACTVS 3.370COC(=O)N[C@H](C(=O)NN(CC[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)CCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
FormulaC42 H49 N5 O6
Namemethyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
ChEMBLCHEMBL2030954
DrugBank
ZINCZINC000084652260
PDB chain4a4q Chain A Residue 1100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a4q Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 V32 G48 G49 I50 P81 T82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 V32 G48 G49 I50 P81 T82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.40,Ki=0.4nM
Enzymatic activity
Enzyme Commision number 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:4a4q, PDBe:4a4q, PDBj:4a4q
PDBsum4a4q
PubMed22376008
UniProtQ8Q3H0

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