Structure of PDB 2rab Chain B Binding Site BS01

Receptor Information
>2rab Chain B (length=452) Species: 1048 (Marichromatium gracile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQHFDLIAIGGGSGGLAVAEKAAAFGKRVALIESKALGGTCVNVGCVPKK
VMWYASHLAEAVRDAPGFGVQASTLDWPRLVAGRDRYIGAINSFWDGYVE
RLGITRVDGHARFVDAHTIEVEGQRLSADHIVIATGGRPIVPRLPGAELG
ITSDGFFALQQQPKRVAIIGAGYIGIELAGLLRSFGSEVTVVALEDRLLF
QFDPLLSATLAENMHAQGIETHLEFAVAALERDAQGTTLVAQDGTRLGFD
SVIWAVGRAPNTRDLGLEAAGIEVQSNGMVPTDAYQNTNVPGVYALGDIT
GRDQLTPVAIAAGRRLAERLFDGQSERKLDYDNIPTVVFAHPPLSKVGLS
EPEARERLGDVLTVYETSFTPMRYALNEHGPKTAMKLVCAGPEQRVVGVH
VIGDGADEMLQGFAVAVKMGATKADFDNTVAIHPGSAEELVTLKEPVRRP
GD
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 chain2rab Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2rab Understanding nicotinamide dinucleotide cofactor and substrate specificity in class I flavoprotein disulfide oxidoreductases: crystallographic analysis of a glutathione amide reductase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G11 G13 S14 G15 E34 S35 T41 G46 C47 K50 H113 A114 T138 G139 R262 G301 D302 Q308 L309 T310
Binding residue
(residue number reindexed from 1)		G10 G12 S13 G14 E33 S34 T40 G45 C46 K49 H110 A111 T135 G136 R258 G297 D298 Q304 L305 T306
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S14 L38 C42 C47 K50 Y176 E180 I314 A435 H437 E442
Catalytic site (residue number reindexed from 1) S13 L37 C41 C46 K49 Y173 E177 I310 A431 H433 E438
Enzyme Commision number 1.8.1.16: glutathione amide 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:0046872 metal ion binding
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2rab, PDBe:2rab, PDBj:2rab
PDBsum2rab
PubMed17977556
UniProtD0VWY5|GASHR_MARGR Glutathione amide reductase (Gene Name=garB)

[Back to BioLiP]