Structure of PDB 2kfx Chain T Binding Site BS02

Receptor Information
>2kfx Chain T (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDS
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 chain2kfx Chain T Residue 91 [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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PDB2kfx Structure of the inhibitor W7 bound to the regulatory domain of cardiac troponin C.
ResolutionN/A
Binding residue
(original residue number in PDB)		F27 I36 L41 M45 V72 F77 M80 M81
Binding residue
(residue number reindexed from 1)		F27 I36 L41 M45 V72 F77 M80 M81
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,Kd=100uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:2kfx, PDBe:2kfx, PDBj:2kfx
PDBsum2kfx
PubMed19419198
UniProtP63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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