Structure of PDB 6cmz Chain A Binding Site BS03

Receptor Information

>6cmz Chain A (length=462) Species: 216591 (Burkholderia cenocepacia J2315)

KNEHTTLLVIGGGPGGYVAAIRAGQLGIPTVLVERDRLGGTCLNIGCIPS
KALIHVADAFEQACGHAGEGALGIRVRAPEIDIAKSVAWKDGIVDRLTRG
VGALLKKSGVRVLHGEARVIDGKTVEVVSAGHAVRIGCEHLLLATGSEPV
ELPSMPFGGHVVSSTDALSPATLPKRLVVVGAGYIGLELGIVYRKLGVDV
SVVEAAERVLPAYDAELVRPVADSLARLGVRLWLGHKVLGLDKHGAVRVQ
AADGAEQTLPADRVLVAVGRRPRVDGFGLETLMLDRNGRALRIDDTCRTS
MRNVWAIGDVAGEPMLAHRAMAQGEMVAELIAGRRRQFMPAAIPAVCFTD
PEIVTAGWSPDDAHAAGVDCLSASFPFAANGRAMTLQATDGFVRVVARRD
NHLIVGWQAVGRGVSELAAAFSQSLEMGARLEDIGGTIHAHPTLGEALQE
AALRALGHALHV

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 6cmz Chain A Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6cmz 2.3 Angstrom Resolution Crystal Structure of Dihydrolipoamide Dehydrogenase from Burkholderia cenocepacia in Complex with FAD and NAD.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L153 P154
• Binding residue (residue number reindexed from 1): L152 P153
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C43 C48 S51 Y185 E189 H442 E447
• Catalytic site (residue number reindexed from 1): C42 C47 S50 Y184 E188 H441 E446
• Enzyme Commision number: 1.8.1.4: dihydrolipoyl dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004148 dihydrolipoyl dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
• GO:0050660 flavin adenine dinucleotide binding

External links

• PDB: RCSB:6cmz, PDBe:6cmz, PDBj:6cmz
• PDBsum: 6cmz
• UniProt: B4EEF2