Structure of PDB 1b74 Chain A Binding Site BS01

Receptor Information
>1b74 Chain A (length=252) Species: 2714 (Aquifex pyrophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRY
SLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEA
LKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFAPLAEEGL
LEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDAEVVDS
SEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEG
VF
Ligand information
Ligand IDDGN
InChIInChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
InChIKeyZDXPYRJPNDTMRX-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N)C(C(=O)O)N
ACDLabs 10.04O=C(N)CCC(N)C(=O)O
OpenEye OEToolkits 1.5.0C(CC(=O)N)[C@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(N)=O)C(O)=O
CACTVS 3.341N[C@H](CCC(N)=O)C(O)=O
FormulaC5 H10 N2 O3
NameD-GLUTAMINE
ChEMBLCHEMBL1232207
DrugBankDB02174
ZINCZINC000001532609
PDB chain1b74 Chain A Residue 538 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b74 Structure and mechanism of glutamate racemase from Aquifex pyrophilus.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C70 N71 G177 C178
Binding residue
(residue number reindexed from 1)		C70 N71 G177 C178
Annotation score2
Binding affinityMOAD: Ki=50mM
PDBbind-CN: -logKd/Ki=1.30,Ki=50mM
Enzymatic activity
Catalytic site (original residue number in PDB) D7 S8 C70 T72 T114 E147 C178 H180
Catalytic site (residue number reindexed from 1) D7 S8 C70 T72 T114 E147 C178 H180
Enzyme Commision number 5.1.1.3: glutamate racemase.
Gene Ontology
Molecular Function
GO:0008881 glutamate racemase activity
GO:0016853 isomerase activity
GO:0016855 racemase and epimerase activity, acting on amino acids and derivatives
GO:0036361 racemase activity, acting on amino acids and derivatives
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1b74, PDBe:1b74, PDBj:1b74
PDBsum1b74
PubMed10331867
UniProtP56868|MURI_AQUPY Glutamate racemase (Gene Name=murI)

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