Structure of PDB 1q3k Chain E Binding Site BS01

Receptor Information
>1q3k Chain E (length=259) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKSVFVGELTWKEYEARVAAGDCVLMLPVGALEQHGHHMCMNVDVLLPTA
VCQRVAERIGALVLPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQD
IIRELARHGVRRLVLMNGHYENSMFIVEGIDLALRELRYAGIHDFKVVVL
SYWDFVKDPAVIQRLYPEGFLGWDIEHGGVFETSLMLALYPDLVDLERVV
DHPPATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIAD
AIGQEFPPT
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 chain1q3k Chain E Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q3k Crystal structure of creatininase from Pseudomonas putida: A novel fold and a case of convergent evolution
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E34 D45 H120
Binding residue
(residue number reindexed from 1)		E33 D44 H119
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) E33 H35 D44 H119 E121 H177 E182
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:1q3k, PDBe:1q3k, PDBj:1q3k
PDBsum1q3k
PubMed12946365
UniProtP83772|CRNA_PSEPU Creatinine amidohydrolase (Gene Name=crnA)

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