Structure of PDB 4djo Chain A Binding Site BS01

Receptor Information
>4djo 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDMK5
InChIInChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1
InChIKeyJJONTVSMJKRGJO-WDJPJFJCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC
OpenEye OEToolkits 1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2
ACDLabs 12.01O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCCNC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2
FormulaC27 H37 Cl2 N3 O7 S
Name2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL2165912
DrugBank
ZINCZINC000095553258
PDB chain4djo Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4djo Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 I47 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 I47 G48 I50
Annotation score1
Binding affinityMOAD: Ki=0.003nM
PDBbind-CN: -logKd/Ki=11.52,Ki=3pM
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 3.1.26.13: 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:4djo, PDBe:4djo, PDBj:4djo
PDBsum4djo
PubMed22708897
UniProtQ90K99

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