Structure of PDB 6y48 Chain B Binding Site BS01

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: FAD
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 6y48 Chain B Residue 601

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): V31 G32 G34 G36 Y54 E55 A56 G62 T63 W64 W66 Y69 V74 D75 S76 Y81 V127 A157 A158 F160 M411 Y447 N457 G458
• Binding residue (residue number reindexed from 1): V14 G15 G17 G19 Y37 E38 A39 G45 T46 W47 W49 Y52 V57 D58 S59 Y64 V110 A140 A141 F143 M394 Y430 N440 G441
• Annotation score: 2

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