Structure of PDB 5elm Chain D Binding Site BS01

Receptor Information

>5elm Chain D (length=235) Species: 562 (Escherichia coli)

MKTIGLLGGMSWESTIPYYRLINEGIKQRLGGLHSAQVLLHSVDFHEIEE
CQRRGEWDKTGDILAEAALGLQRAGAEGIVLCTNTMHKVADAIESRCTLP
FLHIADATGRAITGAGMTRVALLGTRYTMEQDFYRGRLTEQFSINCLIPE
ADERAKINQIIFEELCLGQFTEASRAYYAQVIARLAEQGAQGVIFGSTEI
GLLVPEERSVLPVFDTAAIHAEDAVAFMLSLEHHH

Ligand information

• Ligand ID: GLU
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
• InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(N)CCC(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)C(C(=O)O)N
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[C@@H](CCC(O)=O)C(O)=O
  CACTVS 3.370: N[CH](CCC(O)=O)C(O)=O
• Formula: C5 H9 N O4
• Name: GLUTAMIC ACID
• ChEMBL: CHEMBL575060
• DrugBank: DB00142
• ZINC: ZINC000001482113
• PDB chain: 5elm Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5elm Structural basis for an atypical active site of an l-aspartate/glutamate-specific racemase from Escherichia coli
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): M10 F45 Q52 T83 N84 T85 M86 F162 S197 T198 E199
• Binding residue (residue number reindexed from 1): M10 F45 Q52 T83 N84 T85 M86 F162 S197 T198 E199
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): S14 I48 T83 T85 T125 C166 S197
• Catalytic site (residue number reindexed from 1): S14 I48 T83 T85 T125 C166 S197
• Enzyme Commision number: 5.1.1.-
  5.1.1.10: amino-acid racemase.
  5.1.1.13: aspartate racemase.

Gene Ontology

Molecular Function

• 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
• GO:0047661 amino-acid racemase activity

External links

• PDB: RCSB:5elm, PDBe:5elm, PDBj:5elm
• PDBsum: 5elm
• PubMed: 26555188
• UniProt: C3SWD2