Structure of PDB 2czc Chain C Binding Site BS01

Receptor Information
>2czc Chain C (length=333) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVKVGVNGYGTIGKRVAYAVTKQDDMELIGITKTKPDFEAYRAKELGIPV
YAASEEFIPRFEKEGFEVAGTLNDLLEKVDIIVDATPGGIGAKNKPLYEK
AGVKAIFQGGEKADVAEVSFVAQANYEAALGKNYVRVVSCNTTGLVRTLS
AIREYADYVYAVMIRRAADPNDTKRGPINAIKPTVEVPSHHGPDVQTVIP
INIETMAFVVPTTLMHVHSVMVELKKPLTKDDVIDIFENTTRVLLFEKEK
GFDSTAQIIEFARDLHREWNNLYEIAVWKESINIKGNRLFYIQAVHQESD
VIPENIDAIRAMFELADKWDSIKKTNKSLGILK
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain2czc Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2czc Crystal structure of glyceraldehyde-3-phosphate dehydrogenase from Pyrococcus horikoshii OT3
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N8 G9 Y10 G11 T12 I13 T35 A86 T87 Q109 G111 C141 D170 Q298
Binding residue
(residue number reindexed from 1)		N7 G8 Y9 G10 T11 I12 T34 A85 T86 Q108 G110 C140 D169 Q297
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C141 H217
Catalytic site (residue number reindexed from 1) C140 H216
Enzyme Commision number 1.2.1.59: glyceraldehyde-3-phosphate dehydrogenase (NAD(P)(+)) (phosphorylating).
Gene Ontology
Molecular Function
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0008839 4-hydroxy-tetrahydrodipicolinate reductase
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0043891 glyceraldehyde-3-phosphate dehydrogenase [NAD(P)+] (phosphorylating) activity
GO:0047100 glyceraldehyde-3-phosphate dehydrogenase (NADP+) (phosphorylating) activity
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006096 glycolytic process
GO:0009089 lysine biosynthetic process via diaminopimelate
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2czc, PDBe:2czc, PDBj:2czc
PDBsum2czc
PubMed
UniProtO59494|G3P_PYRHO Glyceraldehyde-3-phosphate dehydrogenase (Gene Name=gap)

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