Structure of PDB 5z8t Chain C Binding Site BS01

Receptor Information
>5z8t Chain C (length=395) Species: 521098 (Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMYDIYGEAALPADVRERLRITRDLAQAFHERAPEHDRAGDFPFENIEDL
KASGYVRWTVPVEYGGLGLSLEEMLMHQEVLAKGDGSTALAIGWHVGILL
HLRETGAFPDELFRMVCESVVKEGALINSCATEPATGSPSRGGKPETTAV
KVPGGYRITGRKTFSTLSPALTWIMVTATVADEDVVGQFLVRKEDVEIVE
TWDTLGMRATGSHDIVLKDVFVPEERVIVIQRPGVQAERRPDGSGWLLHI
PACYLGIALAARDFALEYAATYRPNTLPHPIAEVPHVEQKLGEMELKLLA
ARTLLYDLARRFDAASPEERVKLQPQFGAVKTLATNAANQVVDLAMRVVG
GRSLSRALPLERYYRDVRAGLHNPPMDDVVYRNLAKAALARRAAG
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 chain5z8t Chain B Residue 401 [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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PDB5z8t Crystal structure of putative Flavin-dependent monooxgenase
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Y271 T275 I280 H285 V347 G349 G350
Binding residue
(residue number reindexed from 1)		Y272 T276 I281 H286 V348 G350 G351
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A130 T131 E237 K385
Catalytic site (residue number reindexed from 1) A131 T132 E238 K386
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5z8t, PDBe:5z8t, PDBj:5z8t
PDBsum5z8t
PubMed
UniProtC8WV06

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