Structure of PDB 7swi Chain A Binding Site BS01

Receptor Information

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

GDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQ
NPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDSKGAGAGVRISA
DAMMQALLGARAKESLDLRAHLKQVKKED

Ligand information

• Ligand ID: C9W
• InChI: InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1
• InChIKey: DVBFWVCOVWFHLA-APWZRJJASA-N
• SMILES:
  CACTVS 3.385: Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4[CH]3O
  CACTVS 3.385: Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4[C@@H]3O
  ACDLabs 12.01: N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O
  OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1F)OC[C@H]([C@H]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
  OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
• Formula: C21 H23 F N4 O5 S
• Name: 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
• PDB chain: 7swi Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7swi Structural and Thermodynamic Model for the Activation of Cardiac Troponin.
• Resolution: N/A
• Binding residue (original residue number in PDB): F27 L41 E59 M60 M80 K90 G91 A94 V96 I98 M103
• Binding residue (residue number reindexed from 1): F27 L41 E59 M60 M80 K90 G91 A94 V96 I98 M103
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding

Cellular Component

• GO:0005861 troponin complex

External links

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