Structure of PDB 2f3k Chain B Binding Site BS01

Receptor Information
>2f3k 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDRO1
InChIInChI=1S/C37H53N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-30,33H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,33+/m0/s1
InChIKeyNHCWVIKQVTUOGE-HAMVXVSQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(=O)C(Cc3ccccc3)NC(=O)C(C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4
CACTVS 3.341CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(C)C(C)(C)C(NC(=O)COc1cccnc1)C(=O)NC(C(=O)CN3C(C(=O)NC(C)(C)C)CC2CCCCC2C3)Cc4ccccc4
CACTVS 3.341CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2CN1CC(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
FormulaC37 H53 N5 O7 S
Name(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000058638528
PDB chain2f3k Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f3k Substrate envelope and drug resistance: crystal structure of RO1 in complex with wild-type human immunodeficiency virus type 1 protease.
Resolution1.599 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 P81 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 P81 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
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 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:2f3k, PDBe:2f3k, PDBj:2f3k
PDBsum2f3k
PubMed16569872
UniProtO38708

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