Structure of PDB 4zls Chain B Binding Site BS01

Receptor Information
>4zls Chain B (length=99) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDG61
InChIInChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1
InChIKeyAHYAGCXJMLLYGM-AJQTZOPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C
ACDLabs 12.01O(C)c1ccc(cc1)S(=O)(=O)N(CC(C(Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(C)C)O)CC(C)C
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(c2)c3cc(OC)cc(OC)c3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)c2cc(cc(c2)OC)OC)NC(=O)OC(C)(C)C)O)S(=O)(=O)c3ccc(cc3)OC
FormulaC34 H46 N2 O8 S
Nametert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
ChEMBLCHEMBL3581673
DrugBank
ZINCZINC000263620235
PDB chain4zls Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zls Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		L23 D25 G27 A28 D30 P81 V82
Binding residue
(residue number reindexed from 1)		L23 D25 G27 A28 D30 P81 V82
Annotation score1
Binding affinityMOAD: Ki=0.82nM
PDBbind-CN: -logKd/Ki=9.09,Ki=0.82nM
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:4zls, PDBe:4zls, PDBj:4zls
PDBsum4zls
PubMed26107245
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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