Structure of PDB 5ijw Chain B Binding Site BS01

Receptor Information
>5ijw Chain B (length=276) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMSDRLAPIGIFDSGVGGLTVARAIIDQLPDEDIVYVGDTGNGPYGPLT
IPQIRAHSLAIGDDLVSRGVKALVIACNTASSACLRDARERYSPVPVVEV
ILPAVRRAVAATRNGRIGVIGTQATIASGAYQDAFAAARDTEVFTVACPR
FVDFVERGVTSGRQVLGLAEGYLEPLQLAEVDTLVLGCTHYPMLSGLIQL
AMGDNVTLVSSAEETAKDLLRVLTELDLLRPHPDDPSVTAVRRFEATGDP
EAFTALAARFLGPTLDPVRRHAGAGR
Ligand information
Ligand IDDGL
InChIInChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
InChIKeyWHUUTDBJXJRKMK-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CC(=O)O)[C@H](C(=O)O)N
ACDLabs 12.01O=C(O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0C(CC(=O)O)C(C(=O)O)N
CACTVS 3.370N[C@H](CCC(O)=O)C(O)=O
CACTVS 3.370N[CH](CCC(O)=O)C(O)=O
FormulaC5 H9 N O4
NameD-GLUTAMIC ACID
ChEMBLCHEMBL76232
DrugBankDB02517
ZINCZINC000000895124
PDB chain5ijw Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ijw Exploring the structure of glutamate racemase from Mycobacterium tuberculosis as a template for anti-mycobacterial drug discovery.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		S13 P43 Y44 G45 C75 N76 T77 C186 T187 H188
Binding residue
(residue number reindexed from 1)		S15 P45 Y46 G47 C77 N78 T79 C188 T189 H190
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D12 S13 C75 E154 C186 H188
Catalytic site (residue number reindexed from 1) D14 S15 C77 E156 C188 H190
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:5ijw, PDBe:5ijw, PDBj:5ijw
PDBsum5ijw
PubMed26964898
UniProtA0R1X0|MURI_MYCS2 Glutamate racemase (Gene Name=murI)

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