Structure of PDB 4djp Chain B Binding Site BS01

Receptor Information
>4djp 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 IDM73
InChIInChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1
InChIKeyCVWATNIEMLNMNA-KZHJIPFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC
ACDLabs 12.01O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2
OpenEye OEToolkits 1.7.6CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2
FormulaC28 H40 N2 O8 S
Namemethyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
ChEMBL
DrugBank
ZINCZINC000083881741
PDB chain4djp Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4djp Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 I50 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 A28 D30 I50 P81 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.55,Ki=0.028nM
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:4djp, PDBe:4djp, PDBj:4djp
PDBsum4djp
PubMed22708897
UniProtQ90K99

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