Structure of PDB 4dql Chain A Binding Site BS02

Receptor Information

>4dql Chain A (length=378) Species: 1404 (Priestia megaterium)

GAFSTNVVASKELQQPGSARSTRHLEIELPKEASYQEGDHLGVIPRNYEG
IVNRVTARFGLDASQQIRLEAKTVSVEELLQYVELQDPVTRTQLRAMAAK
TVCPPHKVELEALLEKQAYKEQVLAKRLTMLELLEKYPACEMKFSEFIAL
LPSIRPRYYSISSSPRVDEKQASITVSVVSGEAWSGYGEYKGIASNYLAE
LQEGDTITCFISTPQSEFTLPKDPETPLIMVGPGTGVAPFRGFVQARKQL
KEQGQSLGEAHLYFGCRSPHEDYLYQEELENAQSEGIITLHTAFSRMPNQ
PKTYVQHVMEQDGKKLIELLDQGAHFYICGDGSQMAPAVEATLMKSYADV
HQVSEADARLWLQQLEEKGRYAKDVWAG

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: 4dql Chain A Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dql The crystal structure of the FAD/NADPH-binding domain of flavocytochrome P450 BM3.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): R680 S848 V850 G905 T906 C937 S966 R967 Y975 Q977 M1006
• Binding residue (residue number reindexed from 1): R20 S177 V179 G234 T235 C266 S295 R296 Y304 Q306 M335
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y830 S831 C1000 D1045 W1047
• Catalytic site (residue number reindexed from 1): Y159 S160 C329 D374 W376
• Enzyme Commision number: 1.14.14.1: unspecific monooxygenase.
  1.6.2.4: NADPH--hemoprotein reductase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4dql, PDBe:4dql, PDBj:4dql
• PDBsum: 4dql
• PubMed: 22356131
• UniProt: P14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)