Structure of PDB 4r2n Chain C Binding Site BS01

Receptor Information

>4r2n Chain C (length=353) Species: 83332 (Mycobacterium tuberculosis H37Rv)

VTARLRPELAGLPVYVPGKTVPGAIKLASNETVFGPLPSVRAAIDRATDT
VNRYPDNGCVQLKAALARHLGPDFAPEHVAVGCGSVSLCQQLVQVTASVG
DEVVFGWRSFELYPPQVRVAGAIPIQVPLTDHTFDLYAMLATVTDRTRLI
FVCNPNNPTSTVVGPDALARFVEAVPAHILIAIDEAYVEYIRDGMRPDSL
GLVRAHNNVVVLRTFSKAYGLAGLRIGYAIGHPDVITALDKVYVPFTVSS
IGQAAAIASLDAADELLARTDTVVAERARVSAELRAAGFTLPPSQANFVW
LPLGSRTQDFVEQAADARIVVRPYGTDGVRVTVAAPEENDAFLRFARRWR
SDQ

Ligand information

• Ligand ID: PHE
• InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.341: N[CH](Cc1ccccc1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1ccccc1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C[C@@H](C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)Cc1ccccc1
• Formula: C9 H11 N O2
• Name: PHENYLALANINE
• ChEMBL: CHEMBL301523
• DrugBank: DB00120
• ZINC: ZINC000000105196
• PDB chain: 4r2n Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r2n Crystal structures of Mycobacterium tuberculosis HspAT and ArAT reveal structural basis of their distinct substrate specificities
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): Y54 F246
• Binding residue (residue number reindexed from 1): Y54 F246
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.6.1.-

Gene Ontology

Molecular Function

• GO:0004400 histidinol-phosphate transaminase activity
• GO:0008483 transaminase activity
• GO:0016740 transferase activity
• GO:0030170 pyridoxal phosphate binding

Biological Process

• GO:0000105 L-histidine biosynthetic process
• GO:0009058 biosynthetic process

External links

• PDB: RCSB:4r2n, PDBe:4r2n, PDBj:4r2n
• PDBsum: 4r2n
• PubMed: 26738801
• UniProt: P9WML5|PATR_MYCTU Putative phenylalanine aminotransferase (Gene Name=pat)