Structure of PDB 3o0h Chain A Binding Site BS01

Receptor Information
>3o0h Chain A (length=455) Species: 283166 (Bartonella henselae str. Houston-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFDFDLFVIGSGSGGVRAARLAGALGKRVAIAEEYRIGGTCVIRGCVPKK
LYFYASQYAQEFSKSIGFGWKYADPIFNWEKLVAAKNKEISRLEGLYREG
LQNSNVHIYESRAVFVDEHTLELSVTGERISAEKILIATGAKIVSNIKGS
DLCLTSNEIFDLEKLPKSIVIVGGGYIGVEFANIFHGLGVKTTLLHRGDL
ILRNFDYDLRQLLNDAMVAKGISIIYEATVSQVQSTENCYNVVLTNGQTI
CADRVMLATGRVPNTTGLGLERAGVKVNEFGAVVVDEKMTTNVSHIWAVG
DVTGHIQLTPVAIHDAMCFVKNAFETTPDYDLITTAVFSQPEIGTVGLSE
EDALHRYKRVEIYRTVFRPMRNVLSGSPEKMFMKLVVDGESRIVVGAHVL
GENAGEIAQLIGISLKGKLTKDIFDKTMAVHPTMSEELVTMYKPSYVYEN
GEKLD
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 chain3o0h Chain A Residue 500 [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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PDB3o0h Crystal structure of glutathione reductase from Bartonella henselae
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I11 G12 G14 S15 G16 A34 E35 E36 T42 C43 G47 C48 K51 R114 A115 T141 G142 Y180 R265 G304 D305 L312 T313
Binding residue
(residue number reindexed from 1)		I9 G10 G12 S13 G14 A32 E33 E34 T40 C41 G45 C46 K49 R112 A113 T139 G140 Y176 R261 G300 D301 L308 T309
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S15 I39 C43 C48 K51 D76 P77 Y180 E184 I317 A436 H438 E443 D462
Catalytic site (residue number reindexed from 1) S13 I37 C41 C46 K49 D74 P75 Y176 E180 I313 A429 H431 E436 D455
Enzyme Commision number 1.8.1.7: glutathione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o0h, PDBe:3o0h, PDBj:3o0h
PDBsum3o0h
PubMed
UniProtA0A0H3LWY9

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