Structure of PDB 4djo Chain B Binding Site BS01

Receptor Information
>4djo 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]
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 A28 D30 I50 P81 V82
Binding residue
(residue number reindexed from 1)		D25 A28 D30 I50 P81 V82
Annotation score1
Binding affinityPDBbind-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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