Structure of PDB 1p3y Chain 1 Binding Site BS01

Receptor Information
>1p3y Chain 1 (length=171) Species: 69002 (Bacillus sp. HIL-Y85/54728) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISILKDKKLLIGICGSISSVGISSYLLYFKSFFKEIRVVMTKTAEDLIPA
HTVSYFCDHVYSEHGENGKRHSHVEIGRWADIYCIIPATANILGQTANGV
AMNLVATTVLAHPHNTIFFPNMNDLMWNKTVVSRNIEQLRKDGHIVIEPV
EIMRGLITPDKALLAIEKGFK
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 chain1p3y Chain 1 Residue 259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p3y Structure of MrsD, an FAD-binding protein of the HFCD family.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		G17 S18 T43 K44 T45 T91 A92 N93 N123 M124 M128
Binding residue
(residue number reindexed from 1)		G15 S16 T41 K42 T43 T89 A90 N91 N121 M122 M126
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016829 lyase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0017000 antibiotic biosynthetic process
Cellular Component
GO:0005575 cellular_component
GO:0071513 phosphopantothenoylcysteine decarboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1p3y, PDBe:1p3y, PDBj:1p3y
PDBsum1p3y
PubMed12876343
UniProtQ9RC23|MRSD_BACSY Mersacidin decarboxylase (Gene Name=mrsD)

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