Structure of PDB 4irn Chain B Binding Site BS01

Receptor Information
>4irn Chain B (length=378) Species: 272129 (Kamptonema sp. PCC 6506) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWNSQQIQFRKKVIQFAQQSLISDLIKNDKEEIFNRDAWQKCSEFGVHGW
PIPARYGGQELDILTTAYALQGLGYGCKDNGLIFAMNAHIWACEMPLLTF
GTEEQKEKYLPLLCRGGWIASHAATEPQAGSDIYSLKTTAQKDGDKYILN
GYKHYVTNGTIADLFIIFATIDPSLGKEGLTTFMIEKDTPGLILSKPISK
MGMRTAEVPELRLENCEVSAANRLGEEGTGLAIFNHSMEWERGFILAAAV
GTMERLLEQSIRYARSHKQFGQAIGKFQLVANKLVEMKLRLENAKAYLYK
VAWMKENKQMALLEASMANLYISEAWVQSCLEAIEIHGAYGYLTNTELER
ELRDAIASKFYSGTSEIQRVVIAKFLGL
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 chain4irn Chain A Residue 400 [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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PDB4irn Structure of the prolyl-acyl carrier protein oxidase involved in the biosynthesis of the cyanotoxin anatoxin-a.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H270 F273 I277 F280 V283 E338 G341 A342
Binding residue
(residue number reindexed from 1)		H267 F270 I274 F277 V280 E335 G338 A339
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A127 T128 E244 S365 K377
Catalytic site (residue number reindexed from 1) A124 T125 E241 S362 K374
Enzyme Commision number 1.3.99.-
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:4irn, PDBe:4irn, PDBj:4irn
PDBsum4irn
PubMed24311576
UniProtC4NCB7

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