Structure of PDB 7sup Chain A Binding Site BS01

Receptor Information

>7sup Chain A (length=129) Species: 9606 (Homo sapiens)

GDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDSKGAGAGVRISA
DAMMQALLGARAKESLDLRAHLKQVKKED

Ligand information

• Ligand ID: BQ6
• InChI: InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: PKIDWDVQYYRRMY-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1F)OC[C@H](C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
  CACTVS 3.385: Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4C3
  ACDLabs 12.01: N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1
  OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1F)OCC(C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
  CACTVS 3.385: Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4C3
• Formula: C21 H23 F N4 O4 S
• Name: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
• PDB chain: 7sup Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7sup Structural and Thermodynamic Model for the Activation of Cardiac Troponin.
• Resolution: N/A
• Binding residue (original residue number in PDB): F27 L41 M60 V64 M80 K90 V96 R97 I98 M103
• Binding residue (residue number reindexed from 1): F27 L41 M60 V64 M80 K90 V96 R97 I98 M103
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding

Cellular Component

• GO:0005861 troponin complex

External links

• PDB: RCSB:7sup, PDBe:7sup, PDBj:7sup
• PDBsum: 7sup
• PubMed: 35349258
• UniProt: P19429;
  P63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)