Structure of PDB 1uxv Chain A Binding Site BS01

Receptor Information
>1uxv Chain A (length=499) Species: 2271 (Thermoproteus tenax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGLLEGVIKEKGGVPVYPSYLAGEWGGSGQEIEVKSPIDLATIAKVISPS
REEVERTLDVLFKRGRWSARDMPGTERLAVLRKAADIIERNLDVFAEVLV
MNAGKPKSAAVGEVKAAVDRLRLAELDLKKIGGDYIPGDWTYDTLETEGL
VRREPLGVVAAITPFNYPLFDAVNKITYSFIYGNAVVVKPSISDPLPAAM
AVKALLDAGFPPDAIALLNLPGKEAEKIVADDRVAAVSFTGSTEVGERVV
KVGGVKQYVMELGGGDPAIVLEDADLDLAADKIARGIYSYAGQRCDAIKL
VLAERPVYGKLVEEVAKRLSSLRVGDPRDPTVDVGPLISPSAVDEMMAAI
EDAVEKGGRVLAGGRRLGPTYVQPTLVEAPADRVKDMVLYKREVFAPVAL
AVEVKDLDQAIELANGRPYGLDAAVFGRDVVKIRRAVRLLEVGAIYINDM
PRHGIGYYPFGGRKKSGVFREGIGYAVEAVTAYKTIVFNYKGKGVWKYE
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1uxv Chain A Residue 1502 [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]
PDB1uxv Structural Basis of Allosteric Regulation and Substrate Specificity of the Non-Phosphorylating Glyceraldehyde 3-Phosphate Dehydrogenase from Thermoproteus Tenax
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I164 T165 F167 N168 K191 S193 I194 P223 G224 E228 T242 G243 S244 V247 E263 L264 G265 C297 E395 F397
Binding residue
(residue number reindexed from 1)		I162 T163 F165 N166 K189 S191 I192 P221 G222 E226 T240 G241 S242 V245 E261 L262 G263 C295 E393 F395
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N168 K191 E263 C297 E395 E473
Catalytic site (residue number reindexed from 1) N166 K189 E261 C295 E393 E471
Enzyme Commision number 1.2.1.90: glyceraldehyde-3-phosphate dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008886 glyceraldehyde-3-phosphate dehydrogenase (NADP+) (non-phosphorylating) activity
GO:0008911 lactaldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0043878 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (non-phosphorylating) activity
GO:0050661 NADP binding
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:1uxv, PDBe:1uxv, PDBj:1uxv
PDBsum1uxv
PubMed15288789
UniProtO57693|GAPN_THETE NAD(P)-dependent glyceraldehyde-3-phosphate dehydrogenase (Gene Name=gapN)

[Back to BioLiP]