Structure of PDB 3a6f Chain F Binding Site BS01

Receptor Information
>3a6f Chain F (length=256) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVFVGELTWKEYEARVAAGDCVLMLPVGALEQHGHHMCMNVDVLLPTAVC
KRVAERIGALVMPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQDII
RELARHGARRLVLMNGHYENSMFIVEGIDLALRELRYAGIQDFKVVVLSY
WDFVKDPAVIQQLYPEGFLGFDIEHGGVFETSLMLALYPDLVDLDRVVDH
PPATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIADAI
REEFPP
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3a6f Chain F Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a6f Substitution of Glu122 by glutamine revealed the function of the second water molecule as a proton donor in the binuclear metal enzyme creatininase
Resolution1.78 Å
Binding residue
(original residue number in PDB)		E34 D45 H120
Binding residue
(residue number reindexed from 1)		E31 D42 H117
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) E31 H33 D42 H117 E119 H175 E180
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:3a6f, PDBe:3a6f, PDBj:3a6f
PDBsum3a6f
PubMed20043918
UniProtP83772|CRNA_PSEPU Creatinine amidohydrolase (Gene Name=crnA)

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