Structure of PDB 1z82 Chain A Binding Site BS01

Receptor Information
>1z82 Chain A (length=312) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMRFFVLGAGSWGTVFAQMLHENGEEVILWARRKEIVDLINVSHTSPYVE
ESKITVRATNDLEEIKKEDILVIAIPVQYIREHLLRLPVKPSMVLNLSKG
IEIKTGKRVSEIVEEILGCPYAVLSGPSHAEEVAKKLPTAVTLAGENSKE
LQKRISTEYFRVYTCEDVVGVEIAGALKNVIAIAAGILDGFGGWDNAKAA
LETRGIYEIARFGMFFGADQKTFMGLAGIGDLMVTCNSRYSRNRRFGELI
ARGFNPLKLLESSNQVVEGAFTVKAVMKIAKENKIDMPISEEVYRVVYEG
KPPLQSMRDLMR
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1z82 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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PDB1z82 Crystal structure of glycerol-3-phosphate dehydrogenase (TM0378) from Thermotoga maritima at 2.00 A resolution
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G11 S12 W13 R33 R34 Y49 P77 Y80 S99 K100 S129 H130 A131 R243 Q266 E269
Binding residue
(residue number reindexed from 1)		G10 S11 W12 R32 R33 Y48 P76 Y79 S98 K99 S128 H129 A130 R242 Q265 E268
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K179 T236
Catalytic site (residue number reindexed from 1) K178 T235
Enzyme Commision number 1.1.1.94: glycerol-3-phosphate dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047952 glycerol-3-phosphate dehydrogenase [NAD(P)+] activity
GO:0051287 NAD binding
GO:0141153 glycerol-3-phosphate dehydrogenase (NADP+) activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006650 glycerophospholipid metabolic process
GO:0008654 phospholipid biosynthetic process
GO:0046167 glycerol-3-phosphate biosynthetic process
GO:0046168 glycerol-3-phosphate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:1z82, PDBe:1z82, PDBj:1z82
PDBsum1z82
PubMed
UniProtA0A0F6AK91|GPDA_THESQ Glycerol-3-phosphate dehydrogenase [NAD(P)+] (Gene Name=gpsA)

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