Structure of PDB 4inb Chain A Binding Site BS01

Receptor Information
>4inb Chain A (length=146) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQ
DLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPR
GSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS
Ligand information
Ligand ID1F6
InChIInChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,25H,10-11H2,1-2H3/b16-13-
InChIKeyZVVPSWCRCLQQOH-SSZFMOIBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2N(C(=O)/C(=C\NCCOC)/C1=O)c3ccccc3)C(F)(F)F
CACTVS 3.370COCCNC=C1C(=O)N(C)c2ccc(cc2N(C1=O)c3ccccc3)C(F)(F)F
CACTVS 3.370COCCN\C=C/1C(=O)N(C)c2ccc(cc2N(C/1=O)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2N(C(=O)C(=CNCCOC)C1=O)c3ccccc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c3ccc1c(N(C(=O)/C(C(=O)N1C)=C\NCCOC)c2ccccc2)c3
FormulaC21 H20 F3 N3 O3
Name(3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
ChEMBL
DrugBank
ZINCZINC000103521869
PDB chain4inb Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4inb Monitoring Binding of HIV-1 Capsid Assembly Inhibitors Using (19) F Ligand-and (15) N Protein-Based NMR and X-ray Crystallography: Early Hit Validation of a Benzodiazepine Series.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W23 V27 E28 A31 F32 S33 V36 F40 V59 G61 H62 A65 L138 I141 V142
Binding residue
(residue number reindexed from 1)		W23 V27 E28 A31 F32 S33 V36 F40 V59 G61 H62 A65 L138 I141 V142
Annotation score1
Binding affinityMOAD: ic50=0.89uM
PDBbind-CN: -logKd/Ki=6.05,IC50=0.89uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:4inb, PDBe:4inb, PDBj:4inb
PDBsum4inb
PubMed23401268
UniProtA9PKC6

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