Structure of PDB 1ih0 Chain A Binding Site BS03

Receptor Information

>1ih0 Chain A (length=71) Species: 9606 (Homo sapiens)

GKSEEELSDLFRMFDKNADGYIDLEELKIMLQATGETITEDDIEELMKDG
DKNNDGRIDYDEFLEFMKGVE

Ligand information

• Ligand ID: EMD
• InChI: InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
• InChIKey: IZLRMTJLQCLMKF-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
  CACTVS 3.341: COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C
  CACTVS 3.341: COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
  ACDLabs 10.04: O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C
  OpenEye OEToolkits 1.5.0: C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
• Formula: C22 H23 N3 O4 S
• Name: 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
• DrugBank: DB03944
• PDB chain: 1ih0 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ih0 Structure of the C-domain of human cardiac troponin C in complex with the Ca2+ sensitizing drug EMD 57033.
• Resolution: N/A
• Binding residue (original residue number in PDB): F104 L121 T124 L136 G140 I148 F153 F156 M157 V160 E161
• Binding residue (residue number reindexed from 1): F14 L31 T34 L46 G50 I58 F63 F66 M67 V70 E71
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.00,Kd=10uM

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding

External links

• PDB: RCSB:1ih0, PDBe:1ih0, PDBj:1ih0
• PDBsum: 1ih0
• PubMed: 11320096
• UniProt: P63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)