Structure of PDB 5fr9 Chain K Binding Site BS01

Receptor Information

>5fr9 Chain K (length=319) Species: 1667 (Arthrobacter sp.)

YTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEARISIFDQGFY
TSDATYTTFHVWNGNAFRLGDHIERLFSNAESIRLIPPLTQDEVKEIALE
LVAKTELREAMVTVTITRGYSSTPFERDITKHRPQVYMSACPYQWIVPFD
RIRDGVHLMVAQSVRRTPRSSIDPQVKNFQWGDLIRAIQETHDRGFELPL
LLDCDNLLAEGPGFNVVVIKDGVVRSPGRAALPGITRKTVLEIAESLGHE
AILADITPAELYDADEVLGCSTGGGVWPFVSVDGNSISDGVPGPVTQSII
RRYWELNVEPSSLLTPVQY

Ligand information

• Ligand ID: 9HC
• InChI: InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2
• InChIKey: LURUZQWETZCIOP-UHFFFAOYSA-L
• SMILES:
  CACTVS 3.385: Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
  OpenEye OEToolkits 1.7.6: Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O
• Formula: C16 H15 Br N O6 P
• Name: [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
• PDB chain: 5fr9 Chain K Residue 1331

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fr9 Catalytic Promiscuity of Transaminases: Preparation of Enantioenriched Beta-Fluoroamines by Formal Tandem Hydrodefluorination/Deamination.
• Resolution: 2.81 Å
• Binding residue (original residue number in PDB): R86 K188 E221 G224 F225 L243 G245 I246 T247 S282 T283
• Binding residue (residue number reindexed from 1): R75 K177 E210 G213 F214 L232 G234 I235 T236 S271 T272
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y67 K188 E221 L243
• Catalytic site (residue number reindexed from 1): Y56 K177 E210 L232
• Enzyme Commision number: 2.6.1.18: beta-alanine--pyruvate transaminase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

Biological Process

• GO:0019752 carboxylic acid metabolic process
• GO:0046394 carboxylic acid biosynthetic process

External links

• PDB: RCSB:5fr9, PDBe:5fr9, PDBj:5fr9
• PDBsum: 5fr9
• PubMed: 26836037
• UniProt: F7J696