Structure of PDB 1qcw Chain A Binding Site BS01

Receptor Information

>1qcw Chain A (length=385) Species: 4932 (Saccharomyces cerevisiae)

TKEDIARKEQLKSLLPPLDNIINLYDFEYLASQTLTKQAWAYYSSGANDE
VTHRENHNAYHRIFFKPKILVDVRKVDISTDMLGSHVDVPFYVSATALCK
LGNPLEGEKDVARGCGQGVTKVPQMISTLASCSPEEIIEAAPSDKQIQWY
QLYVNSDRKITDDLVKNVEKLGVKALFVTVDAPSLGQKEKDMKLKFSKFI
DPSLTWKDIEELKKKTKLPIVIKGVQRTEDVIKAAEIGVSGVVLSNHGGR
QLDFSRAPIEVLAETMPILEQRNLKDKLEVFVDGGVRRGTDVLKALCLGA
KGVGLGRPFLYANSCYGRNGVEKAIEILRDEIEMSMRLLGVTSIAELKPD
LLDLSTLKARTVGVPNDVLYNEVYEGPTLTEFEDA

Ligand information

• Ligand ID: FNS
• InChI: InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1
• InChIKey: ZLPUGFBBLGQWBS-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)S(=O)(=O)[O-]
  CACTVS 3.385: Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)S(=O)(=O)[O-]
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=[N+](S([O-])(=O)=O)c1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O
• Formula: C17 H21 N4 O12 P S
• Name: N-SULFO-FLAVIN MONONUCLEOTIDE
• DrugBank: DB02164
• PDB chain: 1qcw Chain A Residue 570

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qcw Kinetic and crystallographic studies on the active site Arg289Lys mutant of flavocytochrome b2 (yeast L-lactate dehydrogenase)
• Resolution: 2.75 Å
• Binding residue (original residue number in PDB): Y143 S195 A196 T197 A198 S228 Q252 Y254 T280 K349 H373 G374 R376 D409 G410 R413 G432 R433
• Binding residue (residue number reindexed from 1): Y42 S94 A95 T96 A97 S127 Q151 Y153 T179 K223 H247 G248 R250 D283 G284 R287 G306 R307
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S228 Y254 T280 D282 K349 H373
• Catalytic site (residue number reindexed from 1): S127 Y153 T179 D181 K223 H247
• Enzyme Commision number: 1.1.2.3: L-lactate dehydrogenase (cytochrome).

Gene Ontology

Molecular Function

• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1qcw, PDBe:1qcw, PDBj:1qcw
• PDBsum: 1qcw
• PubMed: 10727218
• UniProt: P00175|CYB2_YEAST L-lactate dehydrogenase (cytochrome) (Gene Name=CYB2)