Structure of PDB 3r0y Chain A Binding Site BS01

Receptor Information
>3r0y Chain A (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 G27 I50 T80 P81 T82 V84
Binding residue
(residue number reindexed from 1)		N25 G27 I50 T80 P81 T82 V84
Annotation score1
Binding affinityMOAD: ic50=14.53uM
PDBbind-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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