Structure of PDB 1pgo Chain A Binding Site BS01
Receptor Information
>1pgo Chain A (length=473) Species:
9940
(Ovis aries) [
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AQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTK
VLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDG
GNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWP
HIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEA
YHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLL
PKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQAS
KKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGW
TLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVEN
CQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFG
AHTYELLAKPGQFIHTNWTGHGG
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
1pgo Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1pgo
Crystallographic study of coenzyme, coenzyme analogue and substrate binding in 6-phosphogluconate dehydrogenase: implications for NADP specificity and the enzyme mechanism.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
G9 M13 N32 R33 T34 V74 K75 A79 F83 N102 S128 G129 K183 H186 N187 I366
Binding residue
(residue number reindexed from 1)
G9 M13 N32 R33 T34 V74 K75 A79 F83 N102 S128 G129 K183 H186 N187 I366
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
S128 K183 H186 N187 E190
Catalytic site (residue number reindexed from 1)
S128 K183 H186 N187 E190
Enzyme Commision number
1.1.1.44
: phosphogluconate dehydrogenase (NADP(+)-dependent, decarboxylating).
Gene Ontology
Molecular Function
GO:0004616
phosphogluconate dehydrogenase (decarboxylating) activity
GO:0016491
oxidoreductase activity
GO:0050661
NADP binding
Biological Process
GO:0006098
pentose-phosphate shunt
GO:0009051
pentose-phosphate shunt, oxidative branch
GO:0019521
D-gluconate metabolic process
GO:0046177
D-gluconate catabolic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1pgo
,
PDBe:1pgo
,
PDBj:1pgo
PDBsum
1pgo
PubMed
7922042
UniProt
P00349
|6PGD_SHEEP 6-phosphogluconate dehydrogenase, decarboxylating (Gene Name=PGD)
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