Structure of PDB 1alw Chain A Binding Site BS05

Receptor Information

>1alw Chain A (length=173) Species: 9823 (Sus scrofa)

EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKKWQAIYKQFDVDRSGTIGSSELP
GAFEAAGFHLNEHLYSMIIRRYSDEGGNMDFDNFISCLVRLDAMFRAFKS
LDKDGTGQIQVNIQEWLQLTMYS

Ligand information

• Ligand ID: ISA
• InChI: InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
• InChIKey: MXQYDIIKDPMYMF-QMMMGPOBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@@H](C(=O)O)S)I
  CACTVS 3.341: OC(=O)[C@@H](S)Cc1ccc(I)cc1
  ACDLabs 10.04: Ic1ccc(cc1)CC(S)C(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC(C(=O)O)S)I
  CACTVS 3.341: OC(=O)[CH](S)Cc1ccc(I)cc1
• Formula: C9 H9 I O2 S
• Name: 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID;
  PD150606
• DrugBank: DB02570
• ZINC: ZINC000003873623
• PDB chain: 1alw Chain A Residue 11

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1alw Crystal structure of calcium bound domain VI of calpain at 1.9 A resolution and its role in enzyme assembly, regulation, and inhibitor binding.
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): H129 Q173
• Binding residue (residue number reindexed from 1): H36 Q80
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.3uM
  PDBbind-CN: -logKd/Ki=6.52,Ki=0.3uM

Enzymatic activity

• Catalytic site (original residue number in PDB): F162 G185 I187
• Catalytic site (residue number reindexed from 1): F69 G92 I94

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding

External links

• PDB: RCSB:1alw, PDBe:1alw, PDBj:1alw
• PDBsum: 1alw
• PubMed: 9228946
• UniProt: P04574|CPNS1_PIG Calpain small subunit 1 (Gene Name=CAPNS1)