Structure of PDB 2krd Chain C Binding Site BS03

Receptor Information
>2krd Chain C (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS
Ligand information
Ligand IDWW7
InChIInChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
InChIKeyIDEHCMNLNCJQST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN
ACDLabs 10.04O=S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN
CACTVS 3.341NCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12
FormulaC16 H21 Cl N2 O2 S
NameN-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
ChEMBLCHEMBL41631
DrugBankDB04513
ZINCZINC000001649496
PDB chain2krd Chain I Residue 91 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2krd Solution structure of the regulatory domain of human cardiac troponin C in complex with the switch region of cardiac troponin I and W7: the basis of W7 as an inhibitor of cardiac muscle contraction.
ResolutionN/A
Binding residue
(original residue number in PDB)		M60 F77
Binding residue
(residue number reindexed from 1)		M60 F77
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:2krd, PDBe:2krd, PDBj:2krd
PDBsum2krd
PubMed20116385
UniProtP63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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