Structure of PDB 3tte Chain A Binding Site BS01

Receptor Information

>3tte Chain A (length=361) Species: 114615 (Bradyrhizobium sp. ORS 278)

MMTTAAITGVTARAVITPMKRPLRNAFGVIDSGPLVLIDVTTDQGVTGHS
YLFAYTRLALKPLVHLVEDIGRELAGKALVPVDLMKAMDAKFRLLGWQGL
VGMAVSGLDMAFWDALGQLAGKPVVELLGGSARPIPAYDSYGVLDARDDE
RTLRTACDEHGFRAIKSKGGHGDLATDEAMIKGLRALLGPDIALMLDFNQ
SLDPAEATRRIARLADYDLTWIEEPVPQENLSGHAAVRERSEIPIQAGEN
WWFPRGFAEAIAAGASDFIMPDLMKVGGITGWLNVAGQADAASIPMSSHI
LPEASAHVLPVTPTAHFLEVLDFAGAILTEPLRVIDGKVTAKGPGLGLAW
NESAVAKYQVT

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3tte Chain A Residue 361

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tte Crystal Structure of Mandelate Racemase from Bradyrhizobium Sp. Ors278
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D196 E222 E248
• Binding residue (residue number reindexed from 1): D197 E223 E249
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): L22 A53 R56 Q97 S139 K165 K167 D196 N198 E222 G247 E248 N249 M269 D271 I293 H298 I299 L300 H315 E318
• Catalytic site (residue number reindexed from 1): L23 A54 R57 Q98 S140 K166 K168 D197 N199 E223 G248 E249 N250 M270 D272 I294 H299 I300 L301 H316 E319
• Enzyme Commision number: 5.1.2.2: mandelate racemase.
  5.5.1.1: muconate cycloisomerase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016836 hydro-lyase activity
• GO:0016853 isomerase activity
• GO:0018838 mandelate racemase activity
• GO:0018849 muconate cycloisomerase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009063 amino acid catabolic process
• GO:0016052 carbohydrate catabolic process

External links

• PDB: RCSB:3tte, PDBe:3tte, PDBj:3tte
• PDBsum: 3tte
• UniProt: A4YVM8