Structure of PDB 3kap Chain A Binding Site BS01

Receptor Information

>3kap Chain A (length=147) Species: 525146 (Desulfovibrio desulfuricans ATCC 27774)

SKVLILFGSSTGNTESIAQKLEELVAAGGHEVTLLNAAEASADNLADGYD
AVLMGCSAWGMEDLELQDDFAPLFDEMENMGLKGKKLAAFASGDMEYEHY
CGAVPAIEEKARGLGAEVICEGLKIEGDASSDPDAVSAFAEDVLKKL

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: 3kap Chain A Residue 150

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kap Crystal structure of flavodoxin from Desulfovibrio desulfuricans ATCC 27774 in two oxidation states.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): S10 S11 T12 N14 T15 S58 A59 W60 M62 S93 D95 Y98 E99 H100 Y101
• Binding residue (residue number reindexed from 1): S9 S10 T11 N13 T14 S57 A58 W59 M61 S92 D94 Y97 E98 H99 Y100
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.1nM

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0010181 FMN binding

External links

• PDB: RCSB:3kap, PDBe:3kap, PDBj:3kap
• PDBsum: 3kap
• PubMed: 8706707
• UniProt: P80312|FLAW_DESDA Flavodoxin (Gene Name=Ddes_1951)