Structure of PDB 1rq9 Chain A Binding Site BS01

Receptor Information
>1rq9 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
GGFVKVRQYDQVPIEICGHKVIGTVLVGPTPANVIGRNLMTQIGCTLNF
Ligand information
Ligand IDDMQ
InChIInChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKeyKYRSNWPSSXSNEP-ZRTHHSRSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1N(C(C(O)C(O)C(N1Cc2cccc(N)c2)Cc3ccccc3)Cc4ccccc4)Cc5cccc(N)c5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O
CACTVS 3.341Nc1cccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
CACTVS 3.341Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O
FormulaC33 H36 N4 O3
Name[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE;
DMP450(INHIBITOR OF DUPONT MERCK)
ChEMBLCHEMBL223824
DrugBankDB02102
ZINCZINC000003831996
PDB chain1rq9 Chain B Residue 111 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rq9 Crystal structures of a multidrug-resistant human immunodeficiency virus type 1 protease reveal an expanded active-site cavity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N25 G27
Binding residue
(residue number reindexed from 1)		N25 G27
Annotation score1
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 3.4.23.16: 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:1rq9, PDBe:1rq9, PDBj:1rq9
PDBsum1rq9
PubMed14990731
UniProtQ5RTL1

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