Structure of PDB 5g4m Chain B Binding Site BS02

Receptor Information
>5g4m Chain B (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPV
QLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQH
LIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCM
GGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLR
Ligand information
Ligand IDO82
InChIInChI=1S/C16H17FN2/c1-18-11-12-6-7-16-14(10-12)13-4-2-3-5-15(13)19(16)9-8-17/h2-7,10,18H,8-9,11H2,1H3
InChIKeyQBECHPJOWHCRPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCc1ccc2c(c1)c3ccccc3n2CCF
CACTVS 3.385CNCc1ccc2n(CCF)c3ccccc3c2c1
ACDLabs 12.01c12n(c3c(c1cccc2)cc(cc3)CNC)CCF
FormulaC16 H17 F N2
Name1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
ChEMBL
DrugBank
ZINCZINC000032779360
PDB chain5g4m Chain B Residue 1294 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5g4m Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of P53 Mutant Y220C Rescue Drugs.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		L145 W146 V147 T150 P151 C220 E221 P222 P223 D228 T230
Binding residue
(residue number reindexed from 1)		L52 W53 V54 T57 P58 C127 E128 P129 P130 D135 T137
Annotation score1
Binding affinityMOAD: Kd=138uM
PDBbind-CN: -logKd/Ki=3.86,Kd=138uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5g4m, PDBe:5g4m, PDBj:5g4m
PDBsum5g4m
PubMed27267810
UniProtP04637|P53_HUMAN Cellular tumor antigen p53 (Gene Name=TP53)

[Back to BioLiP]