Structure of PDB 2yky Chain B Binding Site BS04

Receptor Information

>2yky Chain B (length=429) Species: 398267 (Mesorhizobium sp. LUK)

TAEKAQAIAAARNTFARDNPVSAGHHERARRSMPGGNTRSILFHRPFPLV
IAQGTGSRFQDVDGHAYVNFLGEYTAGLFGHSHPVIRAAVERALAVGLNL
STQTENEALFAEAVCDRFPSIDLVRFTNSGTEANLMALATATAITGRKTV
LAFDGGYHGGLLNFASGHAPTNAPYHVVLGVYNDVEGTADLLKRHGHDCA
AILVEPMLGAGGCVPAERAFLDLLRAEASRCGALLIFDEVMTSRLSGGGA
QEMLGISADLTTLGKYIGGGMSFGAFGGRRDLMERFDPARDGAFAHAGTF
NNNILTMSAGHAALTQIYTRQAASDLSASGDRFRANLNRIAVENQAPLQF
TGLGSLGTIHFSRAPIRSAGDVRAADQQLKELFFFHMLRKGIYLAPRGMY
ALSLEIADAGRDAFAEALADFIGEQRALL

Ligand information

• Ligand ID: SFE
• InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: UJOYFRCOTPUKAK-QMMMGPOBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: c1ccc(cc1)C(CC(=O)O)N
  ACDLabs 12.01: O=C(O)CC(N)c1ccccc1
  CACTVS 3.370: N[CH](CC(O)=O)c1ccccc1
  CACTVS 3.370: N[C@@H](CC(O)=O)c1ccccc1
• Formula: C9 H11 N O2
• Name: (3S)-3-amino-3-phenylpropanoic acid;
  S-BETA-PHENYLALANINE
• ZINC: ZINC000000054291
• PDB chain: 2yky Chain B Residue 1548

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2yky Structural Determinants of the Beta-Selectivity of a Bacterial Aminotransferase.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): R54 I56 Y89 Y172 A225 K280 R412
• Binding residue (residue number reindexed from 1): R39 I41 Y74 Y157 A210 K265 R397
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N52 Y172 E220 D253 M256 K280 A416
• Catalytic site (residue number reindexed from 1): N37 Y157 E205 D238 M241 K265 A401

Gene Ontology

Molecular Function

• GO:0008483 transaminase activity
• GO:0030170 pyridoxal phosphate binding

External links

• PDB: RCSB:2yky, PDBe:2yky, PDBj:2yky
• PDBsum: 2yky
• PubMed: 22745123
• UniProt: A3EYF7