Structure of PDB 3hrd Chain C Binding Site BS01

Receptor Information
>3hrd Chain C (length=291) Species: 1528 (Eubacterium barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDFEFFAPKTLEEAKGLLHQYKDVPPAIIAGGTDLVIEINDRWEKPDVV
IDIKKLKELEYIRVEENTIHIGALSTFTQIENHPFIRSHVRALYKAASQV
GSPQIRNLGTIGGNLSTSSVAGDGVSAMTTLDATVVLESVRGTRQMKLTD
FFDGEGFKRRNALEADEIMTEVIIDRPDAHSASAFYKLAKRKSLAISVIG
GGMAVKVDDAGVCTWASMRGGCIGRYPLHFKQAEEMLVGAPLTMETMEAT
LPILHDTVYDMARARPSVLYKKESVQGVFKKLFVDILDQLE
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 chain3hrd Chain C Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hrd The Mo-Se active site of nicotinate dehydrogenase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I29 A31 G32 G33 T34 D35 F77 V100 G101 I105 T110 G113 N114 S116 T117 G122 D123 R160 L163 I168 M169
Binding residue
(residue number reindexed from 1)		I29 A31 G32 G33 T34 D35 F77 V100 G101 I105 T110 G113 N114 S116 T117 G122 D123 R160 L163 I168 M169
Annotation score2
Enzymatic activity
Enzyme Commision number 1.17.1.5: nicotinate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050138 nicotinate dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:1901848 nicotinate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3hrd, PDBe:3hrd, PDBj:3hrd
PDBsum3hrd
PubMed19549881
UniProtQ0QLF4|NDFS_EUBBA Nicotinate dehydrogenase FAD-subunit (Gene Name=ndhF)

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