Structure of PDB 6m74 Chain A Binding Site BS01

Receptor Information

>6m74 Chain A (length=364) Species: 768486 (Enterococcus hirae ATCC 9790)

VYQAGTHEGMIDFINMEDLELAATQVIPSGGYGYISSGAGDLFTYRENQK
AFNHQLVIPHVLKDVELPDTTTYFSDETLAAPIIMAPVAAHGLAHEQAEK
ASAKGVSEFGTIYTASSYASCTLEEIRAAGGPEAPQWFQFYMSKDDGINL
DILEMAKRNGAKAVVLTADATVGGNRETDRRNGFTFPLPMPIVQAYQSGV
GQTLDAVYKSSKQKLSPKDIEFITTHSELPVYVKGVQSEDDVYRSLDAGA
QGIWVSNHGGRQLDGGPASFDSLRYVAEAVDKRVPIVFDSGVRRGQHIFK
AIASGADLVAIGRPAIYGLSLGGSTGIKQVFDFFKTELEMVMQLAGTQTV
EDIKNAKLRENRFM

Ligand information

• Ligand ID: FNR
• InChI: InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
• InChIKey: YTNIXZGTHTVJBW-SCRDCRAPSA-N
• SMILES:
  CACTVS 3.385: Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  CACTVS 3.385: Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  ACDLabs 12.01: c23N(C=1NC(=O)NC(=O)C=1Nc2cc(C)c(C)c3)CC(O)C(O)C(O)COP(O)(=O)O
• Formula: C17 H23 N4 O9 P
• Name: 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL;
  TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE
• PDB chain: 6m74 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6m74 Structure of lactate oxidase from Enterococcus hirae revealed new aspects of active site loop function: Product-inhibition mechanism and oxygen gatekeeper
• Resolution: 1.52 Å
• Binding residue (original residue number in PDB): P90 V91 A92 S119 Q142 Y144 T170 K237 H261 R264 D292 S293 R296 G315 R316
• Binding residue (residue number reindexed from 1): P87 V88 A89 S116 Q139 Y141 T167 K234 H258 R261 D289 S290 R293 G312 R313
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y144 D172 H261
• Catalytic site (residue number reindexed from 1): Y141 D169 H258
• Enzyme Commision number: 1.1.3.15: (S)-2-hydroxy-acid oxidase.

Gene Ontology

Molecular Function

• GO:0004459 L-lactate dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6m74, PDBe:6m74, PDBj:6m74
• PDBsum: 6m74
• UniProt: I6SYK8