Structure of PDB 5g4n Chain A Binding Site BS02

Receptor Information
>5g4n Chain A (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQL
WVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLI
RVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGG
MNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
Ligand information
Ligand IDO83
InChIInChI=1S/C16H16F2N2/c1-19-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)20(15)10-16(17)18/h2-8,16,19H,9-10H2,1H3
InChIKeyRDPWHUKZFUEICI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1ccc2n(CC(F)F)c3ccccc3c2c1
ACDLabs 12.01c12n(c3c(c1cccc2)cc(cc3)CNC)CC(F)F
OpenEye OEToolkits 1.7.6CNCc1ccc2c(c1)c3ccccc3n2CC(F)F
FormulaC16 H16 F2 N2
Name1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
ChEMBL
DrugBank
ZINCZINC000584905642
PDB chain5g4n Chain A Residue 1294 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g4n Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		L145 V147 T150 C220 E221 P222 P223 D228
Binding residue
(residue number reindexed from 1)		L50 V52 T55 C125 E126 P127 P128 D133
Annotation score1
Binding affinityMOAD: Kd=101uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006915 apoptotic process
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5g4n, PDBe:5g4n, PDBj:5g4n
PDBsum5g4n
PubMed27267810
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

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