Structure of PDB 1msm Chain B Binding Site BS01

Receptor Information
>1msm 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDJE2
InChIInChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
InChIKeyCUFQBQOBLVLKRF-RZDMPUFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
CACTVS 3.370Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(=O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C
ACDLabs 12.01O=C(NCc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C
FormulaC32 H37 N3 O5 S
Name(4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide;
JE-2147;
AG1776;
KNI-764
ChEMBLCHEMBL300891
DrugBankDB02668
ZINC
PDB chain1msm Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1msm A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 G49 I50 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 G49 I50 I84
Annotation score1
Binding affinityMOAD: Kd=33pM
PDBbind-CN: -logKd/Ki=10.48,Kd=33pM
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 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
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:1msm, PDBe:1msm, PDBj:1msm
PDBsum1msm
PubMed15103623
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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