Structure of PDB 1ihx Chain D Binding Site BS01

Receptor Information
>1ihx Chain D (length=333) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKIGINGFGRIGRLVLRTALEMGAQVVAVNDPFIALEYMVYMFKYDSTHG
MFKGEVKVEDGALVVDGKKITVFNEMKPENIPWSKAGAEYIVESTGVFTT
IEKASAHFKGGAKKVIISAPSADAPMFVCGVNLEKYSKDMKVVSNASCTT
NCLAPVAKVLHENFEIVEGLMTTVHAVTATQKTVDGPSAKDWRGGRGAAQ
NIIPSSTGAAKAVGKVIPELDGKLTGMAFRVPTPNVSVVDLTVRLGKECS
YDDIKAAMKTASEGPLQGVLGYTEDDVVSCDFTGDNRSSIFDAKAGIQLS
KTFVKVVSWYDNEFGYSQRVIDLIKHMQKVDSA
Ligand information
Ligand IDSND
InChIInChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyUQYPZLRUJKCREN-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=S)N
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=S)N
CACTVS 3.385NC(=S)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
CACTVS 3.385NC(=S)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
FormulaC21 H27 N7 O13 P2 S
NameTHIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
DrugBankDB03893
ZINC
PDB chain1ihx Chain D Residue 338 [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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PDB1ihx Structures of D-glyceraldehyde-3-phosphate dehydrogenase complexed with coenzyme analogues.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G9 R10 I11 D32 P33 T96 S119 C149 N313
Binding residue
(residue number reindexed from 1)		G9 R10 I11 D31 P32 T95 S118 C148 N312
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ihx, PDBe:1ihx, PDBj:1ihx
PDBsum1ihx
PubMed12136140
UniProtP56649|G3P_PANVR Glyceraldehyde-3-phosphate dehydrogenase

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