Structure of PDB 3r0w Chain B Binding Site BS01

Receptor Information
>3r0w 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]
PQITLWQRPIVTIKIGGQLKEALLNTGADDTVLEEVNLPGRWKPKLIGGI
GGFVKVRQYDQVPIEICGHKVIGTVLVGPTPTNVIGRNLMTQIGCTLNF
Ligand information
Ligand IDRSY
InChIInChI=1S/C31H43ClN6O6/c1-18(2)14-23(28(33)41)37-30(43)24(17-32)35-26(40)16-25(39)22(15-20-10-6-5-7-11-20)36-31(44)27(19(3)4)38-29(42)21-12-8-9-13-34-21/h5-13,18-19,22-25,27,39H,14-17H2,1-4H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,23-,24-,25-,27+/m0/s1
InChIKeyAWQGEUFVOMSATO-HOMAGXEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2ccccn2)C(C)C)C(N)=O
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CCl)NC(=O)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O
ACDLabs 12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCl)C(C)C)c2ncccc2
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)N)NC(=O)C(CCl)NC(=O)CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCl)NC(=O)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)c2ccccn2)O
FormulaC31 H43 Cl N6 O6
NameN-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098209376
PDB chain3r0w Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r0w Crystal structures of multidrug-resistant HIV-1 protease in complex with two potent anti-malarial compounds.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N25 G27 G48 P81 T82 V84
Binding residue
(residue number reindexed from 1)		N25 G27 G48 P81 T82 V84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.52,IC50=30.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) N25 T26 G27
Catalytic site (residue number reindexed from 1) N25 T26 G27
Enzyme Commision number 3.1.26.13: retroviral ribonuclease H.
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:3r0w, PDBe:3r0w, PDBj:3r0w
PDBsum3r0w
PubMed22469467
UniProtQ000H7

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