Structure of PDB 1mrw Chain B Binding Site BS01

Receptor Information
>1mrw 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 IDK57
InChIInChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1
InChIKeyCGFVYUGIPISJQG-ACIOBRDBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C
ACDLabs 12.01O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C
OpenEye OEToolkits 1.7.0Cc1c(cccc1O)C(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O
OpenEye OEToolkits 1.7.0Cc1c(cccc1O)C(=O)N[C@@H](Cc2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O
CACTVS 3.370Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C
FormulaC28 H37 N3 O5 S
Name(4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide;
KNI-577
ChEMBLCHEMBL54191
DrugBank
ZINCZINC000013797470
PDB chain1mrw Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mrw 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
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 G49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Kd=0.2nM
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:1mrw, PDBe:1mrw, PDBj:1mrw
PDBsum1mrw
PubMed15103623
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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