Structure of PDB 6y48 Chain B Binding Site BS02

Receptor Information

>6y48 Chain B (length=538) Species: 332952 (Aspergillus flavus NRRL3357)

GNYADELDVDVLIVGAGFGGIYSLYEMRKLGLKAVIYEAGNDIGGTWRWN
CYPGAGVDSEVPEYQLSIPETWKDWTWSTNYPNYEDLRKYFDHVDKVLDI
KKDCAFNSVVVGAHFHTVEGRWHIRTADGRTARAKYFIIAAGFAAKRYIP
EWPGIEKFKGIVHHSSFWPDEKIDVRGKRCAIIGTGASGVQVTQAWGPEA
GELKVFQRTPNLAVPMRKRSLTVEEQEGAKAFYPELFRYREKCFAGFLYT
WCERGVFEDSEEEREQFLEKLWSDGGFRYWVANYKDYLYDAKANRVVYDF
WRKKVRERINDPKDQELLAPSEPPHPWGVKRPCLEYDYYEQFNRPNVDLV
DIKDNSIVDFTEKGIKLQDGTEYEFDVVCIATGFDITTGGMTSMGLHSIH
GDSLKEEWKSGAFTYLGMTVSGYPNMFHLYGPHGPTLLSNGPTTVEIQGR
WIADAIKQMERQGIKYINPTAKAAKEWKAKINELSDKTLFPTTKSTYMGG
SMPGKVFEQVNYAGGEYPYSKEIRAVLPNFNGFDIVKR

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: 6y48 Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6y48 Natural Variation in the ‘Control Loop’ of BVMOAFL210 and Its Influence on Regioselectivity and Sulfoxidation
• Resolution: 2.087 Å
• Binding residue (original residue number in PDB): Y69 D75 F160 P167 T202 G203 A204 S205 Q208 R225 T226 K347 R348 A398 T399 G400 F401 S518
• Binding residue (residue number reindexed from 1): Y52 D58 F143 P150 T185 G186 A187 S188 Q191 R208 T209 K330 R331 A381 T382 G383 F384 S501
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004497 monooxygenase activity
• GO:0004499 N,N-dimethylaniline monooxygenase activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0050661 NADP binding

External links

• PDB: RCSB:6y48, PDBe:6y48, PDBj:6y48
• PDBsum: 6y48
• UniProt: A0A7G5K3Z4