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BioLiP

Structure of PDB 1alw Chain B Binding Site BS05

Receptor Information
>1alw Chain B (length=173) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCR
SMVAVMDSDTTGKLGFEEFKYLWNNIKKWQAIYKQFDVDRSGTIGSSELP
GAFEAAGFHLNEHLYSMIIRRYSDEGGNMDFDNFISCLVRLDAMFRAFKS
LDKDGTGQIQVNIQEWLQLTMYS
Ligand information
Ligand IDISA
InChIInChI=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
InChIKeyMXQYDIIKDPMYMF-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)S)I
CACTVS 3.341OC(=O)[C@@H](S)Cc1ccc(I)cc1
ACDLabs 10.04Ic1ccc(cc1)CC(S)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)S)I
CACTVS 3.341OC(=O)[CH](S)Cc1ccc(I)cc1
FormulaC9 H9 I O2 S
Name3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID;
PD150606
ChEMBL
DrugBankDB02570
ZINCZINC000003873623
PDB chain1alw Chain B Residue 12 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1alw Crystal structure of calcium bound domain VI of calpain at 1.9 A resolution and its role in enzyme assembly, regulation, and inhibitor binding.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		V125 H129 Q173 F224
Binding residue
(residue number reindexed from 1)		V32 H36 Q80 F131
Annotation score1
Binding affinityMOAD: 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
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:1alw, PDBe:1alw, PDBj:1alw
PDBsum1alw
PubMed9228946
UniProtP04574|CPNS1_PIG Calpain small subunit 1 (Gene Name=CAPNS1)

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