Structure of PDB 7cyx Chain B Binding Site BS01

Receptor Information
>7cyx Chain B (length=357) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVW
DAYNPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKE
RILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAP
ELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVI
AGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPK
RGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAG
LRPQSNHEAPYMGEHEEIKGLYACTGHYRNGILLSPISGQYMADLIEGKQ
ENHLLDS
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 chain7cyx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cyx Structural basis for stereospecificity to d-amino acid of glycine oxidase from Bacillus cereus ATCC 14579.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		G13 V14 I15 V33 E34 K35 E41 A42 S43 A46 A47 G48 L49 V179 G208 G209 W211 G306 R308 Y334 R335 N336 G337 I338
Binding residue
(residue number reindexed from 1)		G10 V11 I12 V30 E31 K32 E38 A39 S40 A43 A44 G45 L46 V173 G202 G203 W205 G300 R302 Y328 R329 N330 G331 I332
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.3.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009229 thiamine diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7cyx, PDBe:7cyx, PDBj:7cyx
PDBsum7cyx
PubMed32993959
UniProtQ81HQ7

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