Structure of PDB 7qva Chain A Binding Site BS01

Receptor Information
>7qva Chain A (length=457) Species: 861266 (Pseudarthrobacter siccitolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYPAAVDVAIVGSGPTASAYARILSEEAPGATIAMFEVGPTVSNPPGAHV
KNIEDPDSRSLAQRASEGPRRARPGTYLLQDGYAFPGEDGMPVAAMSSNV
GGMAAHWTAACPRPGGKERIPFLPDLEELLNDADRLLGVTTHAFDGAPFS
DLVRERLAAVVDQGRTPAFRVQPMPLAVHLVWSGSDVVMGEATRDNPQFE
LFDESLVTRVLVEDGTAAGVEVQDRRSGDTYQVAARYVVVGADALRTPQL
LWASGIRPDALGRYLNDQAQVVFASRLRDVQGVAWVPYTDEAPFHGQIMQ
LDASPVPGSIVGLGLFCAKDLQREDRVAFDDDTRDSYGLPAMRIHYRLTE
RDHVVLDRARQEIVRLGKAVGEPLDERPFVLPPGASLHYQGTTRMGETDD
GESVCSPDSQVWQVPGLFVAGNGVIPTATACNPTLTSVALAVRGARKIAE
EITSSLL
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 chain7qva Chain A Residue 1201 [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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PDB7qva Crystal structure of a bacterial pyranose 2-oxidase in complex with mangiferin
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V15 G16 G18 P19 T20 F40 E41 V42 S118 G123 M124 H127 W128 T129 A131 L233 V234 G268 A269 D270 R273 L439 H440 N484 T486
Binding residue
(residue number reindexed from 1)		V11 G12 G14 P15 T16 F36 E37 V38 S97 G102 M103 H106 W107 T108 A110 L206 V207 G241 A242 D243 R246 L387 H388 N432 T434
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:7qva, PDBe:7qva, PDBj:7qva
PDBsum7qva
PubMed37963862
UniProtA0A024H8G7

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