Structure of PDB 2bsa Chain A Binding Site BS02

Receptor Information

>2bsa Chain A (length=295) Species: 1167 (Anabaena sp.)

DVPVNLYRPNAPFIGKVISNEPLVKEGGIGIVQHIKFDLTGGNLKYIEGQ
SIGIIPPGVDKNGKPEKLRLYSIASTRHGDDVDDKTISLCVRQLEYKHPE
SGATVYGVCSTYLTHIEPGSEVKITGPVGKEMLLPDDPEANVIMLATGTG
IAPMRTYLWRMFKDAERAANPEYQFKGFSWLVFGVPTTPNILYKEELEEI
QQKYPDNFRLTYAISREQKNPQGGRMYIQDRVAEHADQLWQLIKNQKTHT
YICGLRGMEEGIDAALSAAAAKEGVTWSDYQKDLKKAGRWHVETS

Ligand information

• Ligand ID: NAP
• InChI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: XJLXINKUBYWONI-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
• Formula: C21 H28 N7 O17 P3
• Name: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
  2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
• ChEMBL: CHEMBL295069
• DrugBank: DB03461
• PDB chain: 2bsa Chain A Residue 1305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bsa C-Terminal Tyrosine of Ferredoxin-Nadp(+) Reductase in Hydride Transfer Processes with Nad(P)(+)/H.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): S80 R100 G156 T157 P194 S223 Y235 Q237 C261 G262 L263 G265 M266 E301 T302 S303
• Binding residue (residue number reindexed from 1): S72 R92 G148 T149 P186 S215 Y227 Q229 C253 G254 L255 G257 M258 E293 T294 S295
• Annotation score: 4
• Binding affinity: MOAD: Kd<0.01uM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y79 S80 C261 E301 S303
• Catalytic site (residue number reindexed from 1): Y71 S72 C253 E293 S295
• Enzyme Commision number: 1.18.1.2: ferredoxin--NADP(+) reductase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:2bsa, PDBe:2bsa, PDBj:2bsa
• PDBsum: 2bsa
• PubMed: 16216071
• UniProt: P21890|FENR_NOSSO Ferredoxin--NADP reductase (Gene Name=petH)