Structure of PDB 5d69 Chain A Binding Site BS05

Receptor Information

>5d69 Chain A (length=173) Species: 9606 (Homo sapiens)

EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQFDTDRSGTICSSELP
GAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMFRAFKS
LDKDGTGQIQVNIQEWLQLTMYS

Ligand information

• Ligand ID: 57T
• InChI: InChI=1S/C18H12I2O4S2/c19-13-5-1-11(2-6-13)9-15(17(21)22)25-26-16(18(23)24)10-12-3-7-14(20)8-4-12/h1-10H,(H,21,22)(H,23,24)/b15-9-,16-10+
• InChIKey: RLKZEUBAGNQDNM-CKOAPEAFSA-N
• SMILES:
  CACTVS 3.385: OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c2ccc(I)cc2
  CACTVS 3.385: OC(=O)C(SSC(=Cc1ccc(I)cc1)C(O)=O)=Cc2ccc(I)cc2
  ACDLabs 12.01: c1c(ccc(c1)I)[C@H]=C(C(O)=O)SSC(C(O)=O)=[C@H]c2ccc(cc2)I
  OpenEye OEToolkits 1.9.2: c1cc(ccc1/C=C(\C(=O)O)/SS/C(=C\c2ccc(cc2)I)/C(=O)O)I
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C=C(C(=O)O)SSC(=Cc2ccc(cc2)I)C(=O)O)I
• Formula: C18 H12 I2 O4 S2
• Name: (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
• ZINC: ZINC000263620974
• PDB chain: 5d69 Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5d69 Conformationally restricted calpain inhibitors.
• Resolution: 1.97 Å
• Binding residue (original residue number in PDB): I123 L124 V127 R130 K172 Q175
• Binding residue (residue number reindexed from 1): I28 L29 V32 R35 K77 Q80
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F164 G187 I189
• Catalytic site (residue number reindexed from 1): F69 G92 I94

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding

External links

• PDB: RCSB:5d69, PDBe:5d69, PDBj:5d69
• PDBsum: 5d69
• PubMed: 28757975
• UniProt: P04632|CPNS1_HUMAN Calpain small subunit 1 (Gene Name=CAPNS1)