Structure of PDB 6mkl Chain B Binding Site BS01

Receptor Information
>6mkl 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]
PQITLWQRPIVTIKVGGQLREALIDTGADDTIFEEINLPGRWKPKLIGGI
GGFMKVRQYDQIPIEICGHQAIGTVLVGPTPINVIGRNMLTQIGCTLNF
Ligand information
Ligand ID7OA
InChIInChI=1S/C33H40F2N4O7S2/c1-17(2)13-39(48(42,43)23-5-6-26-29(12-23)47-32(37-26)36-22-3-4-22)14-28(40)27(9-18-7-20(34)11-21(35)8-18)38-33(41)46-30-19-10-24-25(30)16-45-31(24)44-15-19/h5-8,11-12,17,19,22,24-25,27-28,30-31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,25-,27+,28-,30+,31+/m1/s1
InChIKeyARWGTMGGJGADTI-VFGYXJDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
ACDLabs 12.01c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC5C7COC6C7CC5CO6
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
FormulaC33 H40 F2 N4 O7 S2
Name
ChEMBL
DrugBank
ZINC
PDB chain6mkl Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mkl In vitro selection of highly darunavir-resistant and replication-competent HIV-1 variants by using a mixture of clinical HIV-1 isolates resistant to multiple conventional protease inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 D30 I47 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 D30 I47 G48 G49 I50
Annotation score1
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 ?
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:6mkl, PDBe:6mkl, PDBj:6mkl
PDBsum6mkl
PubMed
UniProtA0A4P8EW36

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