Structure of PDB 1szg Chain A Binding Site BS01

Receptor Information

>1szg Chain A (length=391) Species: 4932 (Saccharomyces cerevisiae)

GETKEDIARKEQLKSLLPPLDNIINLYDFEYLASQTLTKQAWAYYSSGAN
DEVTHRENHNAYHRIFFKPKILVDVRKVDISTDMLGSHVDVPFYVSATGL
CKLGNPLEGEKDVARGCGQGVTKVPQMISTAASCSPEEIIEAAPSDKQIQ
WYQLYVNSDRKITDDLVKNVEKLGVKALFVTVDAPSLGQREKDMKLKFSN
ALSKFIDPSLTWKDIEELKKKTKLPIVIKGVQRTEDVIKAAEIGVSGVVL
SNHGGRQLDFSRAPIEVLAETMPILEQRNLKDKLEVFVDGGVRRGTDVLK
ALCLGAKGVGLGRPFLYANSCYGRNGVEKAIEILRDEIEMSMRLLGVTSI
AELKPDLLDLSTLKARTVGVPNDVLYNEVYEGPTLTEFEDA

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: 1szg Chain A Residue 5570

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1szg Altered Substrate Specificity in Flavocytochrome b(2): Structural Insights into the Mechanism of l-Lactate Dehydrogenation
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): Y143 Y144 S195 A196 Q252 Y254 T280 K349 H373 R376 D409 G410 R413 L431 G432 R433
• Binding residue (residue number reindexed from 1): Y44 Y45 S96 A97 Q153 Y155 T181 K229 H253 R256 D289 G290 R293 L311 G312 R313
• 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): S129 Y155 T181 D183 K229 H253
• Enzyme Commision number: 1.1.2.3: L-lactate dehydrogenase (cytochrome).

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0020037 heme binding

External links

• PDB: RCSB:1szg, PDBe:1szg, PDBj:1szg
• PDBsum: 1szg
• PubMed: 15260495
• UniProt: P00175|CYB2_YEAST L-lactate dehydrogenase (cytochrome) (Gene Name=CYB2)