Structure of PDB 3r0y Chain B Binding Site BS01

Receptor Information
>3r0y 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 IDRSZ
InChIInChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28+,29-,31-/m0/s1
InChIKeyRAZZBARIWRCYLK-MOWYSQRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CC(=O)N[C@H](Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3
ACDLabs 12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3ncccc3
CACTVS 3.370CC(C)[CH](NC(=O)c1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)N[CH](Cc3ccccc3)C(=O)NCC#C
CACTVS 3.370CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#C
OpenEye OEToolkits 1.7.2CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(=O)NC(Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3
FormulaC34 H39 N5 O5
NameN-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098209377
PDB chain3r0y 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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PDB3r0y Crystal structures of multidrug-resistant HIV-1 protease in complex with two potent anti-malarial compounds.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N25 P81 T82
Binding residue
(residue number reindexed from 1)		N25 P81 T82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.84,Kd=14.53uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3r0y, PDBe:3r0y, PDBj:3r0y
PDBsum3r0y
PubMed22469467
UniProtQ000H7

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