Structure of PDB 8bxl Chain A Binding Site BS01

Receptor Information
>8bxl Chain A (length=590) Species: 27334 (Penicillium expansum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGSSFGIPKNQTFDYLVIGGGTAGLTIATRLAEQGVGSVAVIEAGGFYE
LNNGNLSQIPAQDAFYVGTDLDDWQPGIDWGFHTTPQAGAYDRVSHYARG
KCLGGSSARNYMAYQRGTKAAHQRWADTVGDSSYTWEQFLPFFEKSLHFT
PANDALRGANASVVSDPSVLGNGDGPLSVTYPHYAQAFATWAKHAFIEIG
LQIRSGFQSGALLGQSYGLYTINATTMHRESSETSFLRKGLADPNLTVFQ
SALAKRIRFQDKRAVGVDVETMGRAYTLSARKEIVLSAGAFQSPQLLMVS
GVGPAATLKAHNIPLVADRPGVGQNMQDHIIYAPSYRVNVITQSALLNEE
FEAQANRDYNERAAGIYANPTSDILAWEKIPEPKRSAWFSNHTRQVLAEY
PDDWPEVEFLTMGGYFGYQRNYIRDNPSDGYNYASLAVSLCTPRSRGNVT
ITSPDAGVPPVINPNWLTDPVDVELAVAAFKRTRDFFNTTAIKPILIGPE
YFPGSQVATDAEILDHVRKSFDTIFHASCTCAMGLANDTQAVVDSKARVI
GVEALRVVDASALPFLPPGHPQSTLYALAEKIACEISGNC
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 chain8bxl Chain A 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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PDB8bxl Patulin Synthase from Penicillium expansum
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G20 G22 T23 A24 E44 A45 W80 G100 G105 S106 R109 N110 Y111 A113 L253 A254 A288 Q292 F525 A560 H570 P571 Q572 L575
Binding residue
(residue number reindexed from 1)		G20 G22 T23 A24 E44 A45 W80 G100 G105 S106 R109 N110 Y111 A113 L253 A254 A288 Q292 F525 A560 H570 P571 Q572 L575
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.-.-
Gene Ontology
Molecular Function
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:8bxl, PDBe:8bxl, PDBj:8bxl
PDBsum8bxl
PubMed37366079
UniProtA0A075TRK9|PATE_PENEN Patulin synthase (Gene Name=patE)

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