Structure of PDB 6f73 Chain B Binding Site BS01

Receptor Information
>6f73 Chain B (length=548) Species: 573729 (Thermothelomyces thermophilus ATCC 42464) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCRVLPGDAAWPSSRDWAKLNKTLNGHLIATVPQASVCHKSPFGQYDAQA
CEELKSSWDISTITHVNAPGDVLSQNFQNYSCVPFTDPSQPCQLGNYPSY
VVNVTGAADVQAALKFAQKHNVRIVIKNTGHDYLGKSTGKGALSLWMHNL
KSTKFIKNYKAPYYKGPAAKLGAGVEGFEAYAMANSTGHRIVGGTCPTVG
IVGGYTQGGGHSILSSSYGVAADNVLEWEVVTADGRHLVATPTRNSDLYW
ALSGGGGGTFAVVLSMTARLHRDGIVGGTLLGFNDSAVGNEVYWEAVAAF
HALLPDFLDGGNSFTYSVGNNSLTAYGTMPGADRDAVDRLLRPFLDDLAS
RGITPVVQPRVSTNYYDHFFTYLGPAPYGNAAYFPFTNSRIIPRSLVTDP
KSNAVVTDLFRNISQVPAFSPFYCDSFSVADKPHPANSLHPAWRTGMLLC
APAGSWDWDASPEEMAARDRYAAETLQPMMDAATPGGSVYLNEANHLYAN
WKESFYGDNYARLLRVKKKYDPDSVFYVKTGVGSEVWDVDATGRLCRA
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6f73 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6f73 Characterization of Two VAO-Type Flavoprotein Oxidases from Myceliophthora thermophila.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		I152 N154 T155 G156 H157 D158 Y159 K162 S163 T221 C222 V225 G226 G229 G230 Y231 H237 G284 V289 Y409 Y516 N518
Binding residue
(residue number reindexed from 1)		I126 N128 T129 G130 H131 D132 Y133 K136 S137 T195 C196 V199 G200 G203 G204 Y205 H211 G258 V263 Y383 Y490 N492
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6f73, PDBe:6f73, PDBj:6f73
PDBsum6f73
PubMed29303991
UniProtG2QDQ9|VAO15_THET4 VAO-type flavoprotein oxidase VAO615 (Gene Name=MYCTH_2305637)

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