Structure of PDB 1c0l Chain A Binding Site BS01

Receptor Information

>1c0l Chain A (length=363) Species: 5286 (Rhodotorula toruloides)

LMMHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFAS
PWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQ
NEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLAR
ELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIR
GQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVN
PETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAER
IVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDV
AQLVDEAFQRYHG

Ligand information

• Ligand ID: FLA
• InChI: InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1
• InChIKey: HMJQKIDUCWWIBW-SFOWXEAESA-N
• SMILES:
  ACDLabs 10.04: FC(F)(F)C(N)C(=O)O
  CACTVS 3.341: N[C@@H](C(O)=O)C(F)(F)F
  OpenEye OEToolkits 1.5.0: C(C(=O)O)(C(F)(F)F)N
  CACTVS 3.341: N[CH](C(O)=O)C(F)(F)F
  OpenEye OEToolkits 1.5.0: [C@H](C(=O)O)(C(F)(F)F)N
• Formula: C3 H4 F3 N O2
• Name: TRIFLUOROALANINE
• DrugBank: DB03794
• ZINC: ZINC000002047325
• PDB chain: 1c0l Chain A Residue 1364

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1c0l The x-ray structure of D-amino acid oxidase at very high resolution identifies the chemical mechanism of flavin-dependent substrate dehydrogenation.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): F1058 M1213 Y1223 Y1238 R1285 S1335
• Binding residue (residue number reindexed from 1): F60 M215 Y225 Y240 R287 S337
• Annotation score: 1
• Binding affinity: MOAD: Kd=6.2mM

Enzymatic activity

• Catalytic site (original residue number in PDB): N1054 S1335 Q1339
• Catalytic site (residue number reindexed from 1): N56 S337 Q341
• Enzyme Commision number: 1.4.3.3: D-amino-acid oxidase.

Gene Ontology

Molecular Function

• GO:0003884 D-amino-acid oxidase activity
• GO:0071949 FAD binding

Biological Process

• GO:0046416 D-amino acid metabolic process

External links

• PDB: RCSB:1c0l, PDBe:1c0l, PDBj:1c0l
• PDBsum: 1c0l
• PubMed: 11070076
• UniProt: P80324|OXDA_RHOTO D-amino-acid oxidase (Gene Name=DAO1)