Structure of PDB 5w88 Chain A Binding Site BS01

Receptor Information
>5w88 Chain A (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKFKRPTLRR
VRISADAMMQALLGARAKGH
Ligand information
Ligand ID9XG
InChIInChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKeyTWPMMLHBHPYSMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		Cc1cccc(c1)Nc2ccccc2
CACTVS 3.385Cc1cccc(Nc2ccccc2)c1
FormulaC13 H13 N
Name3-methyl-N-phenylaniline
ChEMBLCHEMBL1339734
DrugBank
ZINCZINC000002039769
PDB chain5w88 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w88 Structures reveal details of small molecule binding to cardiac troponin.
ResolutionN/A
Binding residue
(original residue number in PDB)		F27 L41 M45 M60 V72 F77 M80 I148 M153
Binding residue
(residue number reindexed from 1)		F27 L41 M45 M60 V72 F77 M80 I103 M108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.52,Kd=30uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
Cellular Component
GO:0005861 troponin complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5w88, PDBe:5w88, PDBj:5w88
PDBsum5w88
PubMed27825981
UniProtP19429;
P63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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