Structure of PDB 5dbj Chain A Binding Site BS01

Receptor Information
>5dbj Chain A (length=435) Species: 220664 (Pseudomonas protegens Pf-5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDHDYDVVIIGGGPAGSTMASYLAKAGVKCAVFEKELFEREHVGESLVPA
TTPVLLEIGVMEKIEKANFPKKFGAAWTSADSGPEDKMGFQGLDHDFRSA
EILFNERKQEGVDRDFTFHVDRGKFDRILLEHAGSLGAKVFQGVEIADVE
FLSPGNVIVNAKLGKRSVEIKAKMVVDASGRNVLLGRRLGLREKDPVFNQ
FAIHSWFDNFDRKSATQSPDKVDYIFIHFLPMTNTWVWQIPITETITSVG
VVTQKQNYTNSDLTYEEFFWEAVKTRENLHDALKASEQVRPFKKEADYSY
GMKEVCGDSFVLIGDAARFVDPIFSSGVSVALNSARIASGDIIEAVKNND
FSKSSFTHYEGMIRNGIKNWYEFITLYYRLNILFTAFVQDPRYRLDILQL
LQGDVYSGLEVLDKMREIIAAVESDPEHLWHKYLG
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 chain5dbj Chain A Residue 501 [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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PDB5dbj Crystal structure of halogenase PltA from the pyoluteorin biosynthetic pathway.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G12 P15 A16 E35 K36 R41 H43 V44 G45 S47 R123 E146 I147 S180 G181 N183 G315 D316 F320 P323 S326 G328 V329
Binding residue
(residue number reindexed from 1)		G11 P14 A15 E34 K35 R40 H42 V43 G44 S46 R122 E145 I146 S179 G180 N182 G314 D315 F319 P322 S325 G327 V328
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.19.56: 1H-pyrrole-2-carbonyl-[peptidyl-carrier protein] chlorinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0047651 alkylhalidase activity
GO:0071949 FAD binding
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dbj, PDBe:5dbj, PDBj:5dbj
PDBsum5dbj
PubMed26416533
UniProtQ4KCZ0|PLTA_PSEF5 1H-pyrrole-2-carbonyl-[peptidyl-carrier protein] chlorinase (Gene Name=pltA)

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