Structure of PDB 4gfi Chain C Binding Site BS01

Receptor Information

>4gfi Chain C (length=327) Species: 176299 (Agrobacterium fabrum str. C58)

MPRYLQATTERFAVAGSFTISRGTRTHADVVTCTIRDGSFTGIGECVPYP
RYGESIEGVTADIEAMADRVAAGLTRQELQQVMKPGAARNAVDCALWDLE
AKMSGKRAAEQVLGQPAQPLVTAYTISLADPDTMAAKTAENAGRPLLKIK
TGTADDEARLRAVRAAAPEARIIIDANEGWNDDNIEYYLKLAAELKISLI
EQPLPAGKDAMLARIEHPVLICADESVHSTEDLAGLRDRYDAINIKLDKT
GGLTEALVMKAEAERLGFTIMVGCMLGTSLGMAPAVLVAQGTAFADLDGP
LLLAEDRDPGLVYEGSLVYPARPELWG

Ligand information

• Ligand ID: ALA
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)N
  CACTVS 3.341: C[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C
  CACTVS 3.341: C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)O)N
• Formula: C3 H7 N O2
• Name: ALANINE
• ChEMBL: CHEMBL279597
• DrugBank: DB00160
• ZINC: ZINC000004658553
• PDB chain: 4gfi Chain C Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gfi Crystal structure of EFI-502318, an enolase family member from Agrobacterium tumefaciens with homology to dipeptide epimerases (bound sodium, l-ala-l-glu with ordered loop)
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K150 C274 D296 D298
• Binding residue (residue number reindexed from 1): K150 C274 D296 D298
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): F18 T125 K148 K150 D175 L199 E201 C222 D224 K246 C274 D296
• Catalytic site (residue number reindexed from 1): F18 T125 K148 K150 D175 L199 E201 C222 D224 K246 C274 D296
• Enzyme Commision number: 5.1.1.-

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0016854 racemase and epimerase activity
• GO:0016855 racemase and epimerase activity, acting on amino acids and derivatives
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4gfi, PDBe:4gfi, PDBj:4gfi
• PDBsum: 4gfi
• UniProt: A9CIT6