Structure of PDB 6c8x Chain A Binding Site BS01

Receptor Information
>6c8x Chain A (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
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDBVR
InChIInChI=1S/C27H36BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKeyQKKZROKMILDVQY-HEXNFIEUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(=O)(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
OpenEye OEToolkits 2.0.6B(=O)(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)O
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
FormulaC27 H36 B N2 O9 S
Name
ChEMBL
DrugBank
ZINC
PDB chain6c8x 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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PDB6c8x Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid.
Resolution1.613 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 I47 G48 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 I47 G48 V82
Annotation score1
Binding affinityMOAD: Ki=0.5pM
PDBbind-CN: -logKd/Ki=12.30,Ki=0.5pM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6c8x, PDBe:6c8x, PDBj:6c8x
PDBsum6c8x
PubMed30346745
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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