Structure of PDB 4ao4 Chain B Binding Site BS02

Receptor Information

>4ao4 Chain B (length=429) Species: 398267 (Mesorhizobium sp. LUK)

TAEKAQAIAAARNTFARDNPVSAGHHERARRSMPGGNTRSILFHRPFPLV
IAQGTGSRFQDVDGHAYVNFLGEYTAGLFGHSHPVIRAAVERALAVGLNL
STQTENEALFAEAVCDRFPSIDLVRFTNSGTEANLMALATATAITGRKTV
LAFDGGYHGGLLNFASGHAPTNAPYHVVLGVYNDVEGTADLLKRHGHDCA
AILVEPMLGAGGCVPAERAFLDLLRAEASRCGALLIFDEVMTSRLSGGGA
QEMLGISADLTTLGKYIGGGMSFGAFGGRRDLMERFDPARDGAFAHAGTF
NNNILTMSAGHAALTQIYTRQAASDLSASGDRFRANLNRIAVENQAPLQF
TGLGSLGTIHFSRAPIRSAGDVRAADQQLKELFFFHMLRKGIYLAPRGMY
ALSLEIADAGRDAFAEALADFIGEQRALL

Ligand information

• Ligand ID: PLK
• InChI: InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1
• InChIKey: YMKBKDGGJWGJOL-GFCCVEGCSA-N
• SMILES:
  CACTVS 3.370: CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
  OpenEye OEToolkits 1.7.2: Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
  ACDLabs 12.01: O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
  CACTVS 3.370: CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
  OpenEye OEToolkits 1.7.2: Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O
• Formula: C15 H25 N2 O7 P
• Name: (3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID;
  R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate
• ZINC: ZINC000098209308
• PDB chain: 4ao4 Chain B Residue 1445

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ao4 Structural determinants of the beta-selectivity of a bacterial aminotransferase.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): R54 I56 Y89 G145 T146 Y172 H173 E220 A225 D253 V255 M256 K280
• Binding residue (residue number reindexed from 1): R39 I41 Y74 G130 T131 Y157 H158 E205 A210 D238 V240 M241 K265
• 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:4ao4, PDBe:4ao4, PDBj:4ao4
• PDBsum: 4ao4
• PubMed: 22745123
• UniProt: A3EYF7