Structure of PDB 1chm Chain B Binding Site BS01

Receptor Information
>1chm Chain B (length=401) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMPKTLRIRNGDKVRSTFSAQEYANRQARLRAHLAAENIDAAIFTSYHNI
NYYSDFLYCSFGRPYALVVTEDDVISISANIDGGQPWRRTVGTDNIVYTD
WQRDNYFAAIQQALPKARRIGIEHDHLNLQNRDKLAARYPDAELVDVAAA
CMRMRMIKSAEEHVMIRHGARIADIGGAAVVEALGDQVPEYEVALHATQA
MVRAIADTFEDVELMDTWTWFQSGINTDGAHNPVTTRKVNKGDILSLNCF
PMIAGYYTALERTLFLDHCSDDHLRLWQVNVEVHEAGLKLIKPGARCSDI
ARELNEIFLKHDVLQYRTFGYGHSFGTLSHYYGREAGLELREDIDTVLEP
GMVVSMEPMIMLPEGLPGAGGYREHDILIVNENGAENITKFPYGPEKNII
R
Ligand information
Ligand IDCMS
InChIInChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
InChIKeySREKYKXYSQMOIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CC(=O)O)C(=O)N
CACTVS 3.341CN(CC(O)=O)C(N)=O
ACDLabs 10.04O=C(O)CN(C(=O)N)C
FormulaC4 H8 N2 O3
NameCARBAMOYL SARCOSINE
ChEMBL
DrugBank
ZINCZINC000040165548
PDB chain1chm Chain A Residue 404 [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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PDB1chm Enzymatic mechanism of creatine amidinohydrolase as deduced from crystal structures.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F62 R64 I82
Binding residue
(residue number reindexed from 1)		F61 R63 I81
Annotation score2
Binding affinityMOAD: Ki=0.22mM
Enzymatic activity
Catalytic site (original residue number in PDB) H232 E262 E358
Catalytic site (residue number reindexed from 1) H231 E261 E357
Enzyme Commision number 3.5.3.3: creatinase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016980 creatinase activity

View graph for
Molecular Function
External links
PDB RCSB:1chm, PDBe:1chm, PDBj:1chm
PDBsum1chm
PubMed1696320
UniProtP38488|CREA_PSEPU Creatinase

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