Structure of PDB 1j2u Chain C Binding Site BS01

Receptor Information
>1j2u Chain C (length=257) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSVFVGELTWKEYEARVAAGDCVLMLPVGALEQHGHHMCMNVDVLLPTAV
CKRVAERIGALVMPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQDI
IRELARHGARRLVLMNGHYENSMFIVEGIDLALRELRYAGIQDFKVVVLS
YWDFVKDPAVIQQLYPEGFLGWDIEHGGVFETSLMLALYPDLVDLDRVVD
HPPATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIADA
IREEFPP
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain1j2u Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j2u Crystal structures of creatininase reveal the substrate binding site and provide an insight into the catalytic mechanism
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H36 D45 E183
Binding residue
(residue number reindexed from 1)		H34 D43 E181
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E34 H36 D45 H120 E122 H178 E183
Catalytic site (residue number reindexed from 1) E32 H34 D43 H118 E120 H176 E181
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:1j2u, PDBe:1j2u, PDBj:1j2u
PDBsum1j2u
PubMed15003455
UniProtP83772|CRNA_PSEPU Creatinine amidohydrolase (Gene Name=crnA)

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