Structure of PDB 3a6j Chain E Binding Site BS02

Receptor Information
>3a6j Chain E (length=255) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSVFVGELTWKEYEARVAACVLMLPVGALEQHGHHMCMNVDVLLPTAVCK
RVAERIGALVMPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQDIIR
ELARHGARRLVLMNGHYQNSMFIVEGIDLALRELRYAGIQDFKVVVLSYW
DFVKDPAVIQQLYPEGFLGWDIEHGGVFETSLMLALYPDLVDLDRVVDHP
PATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIADAIR
EEFPP
Ligand information
Ligand IDCRN
InChIInChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChIKeyCVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(CC(O)=O)C(N)=N
OpenEye OEToolkits 1.5.0CN(CC(=O)O)C(=N)N
ACDLabs 10.04O=C(O)CN(C(=[N@H])N)C
FormulaC4 H9 N3 O2
NameN-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE;
CREATINE
ChEMBLCHEMBL283800
DrugBankDB00148
ZINCZINC000003861770
PDB chain3a6j Chain E Residue 306 [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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PDB3a6j Substitution of Glu122 by glutamine revealed the function of the second water molecule as a proton donor in the binuclear metal enzyme creatininase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D45 S78 H120 Y121 W154 W174 D175 H178 E183
Binding residue
(residue number reindexed from 1)		D41 S74 H116 Y117 W150 W170 D171 H174 E179
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E34 H36 D45 H120 Q122 H178 E183
Catalytic site (residue number reindexed from 1) E30 H32 D41 H116 Q118 H174 E179
Enzyme Commision number 3.5.2.10: creatininase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0047789 creatininase activity
Biological Process
GO:0006601 creatine biosynthetic process
GO:0006602 creatinine catabolic process
GO:0009231 riboflavin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a6j, PDBe:3a6j, PDBj:3a6j
PDBsum3a6j
PubMed20043918
UniProtP83772|CRNA_PSEPU Creatinine amidohydrolase (Gene Name=crnA)

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