Structure of PDB 1alw Chain B Binding Site BS05
Receptor Information
>1alw Chain B (length=173) Species:
9823
(Sus scrofa) [
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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
Software
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
ChEMBL
DrugBank
DB02570
ZINC
ZINC000003873623
PDB chain
1alw Chain B Residue 12 [
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Receptor-Ligand Complex Structure
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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)
V125 H129 Q173 F224
Binding residue
(residue number reindexed from 1)
V32 H36 Q80 F131
Annotation score
1
Binding affinity
MOAD
: 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
PDBsum
1alw
PubMed
9228946
UniProt
P04574
|CPNS1_PIG Calpain small subunit 1 (Gene Name=CAPNS1)
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