Structure of PDB 2dte Chain A Binding Site BS01

Receptor Information
>2dte Chain A (length=255) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFSDLRDKVVIVTGASMGIGRAIAERFVDEGSKVIDLSIHDPGEAKYDHI
ECDVTNPDQVKASIDHIFKEYGSISVLVNNAGIESYGKIESMSMGEWRRI
IDVNLFGYYYASKFAIPYMIRSRDPSIVNISSVQASIITKNASAYVTSKH
AVIGLTKSIALDYAPLLRCNAVCPATIDTPLVRKAAELEVGSDPMRIEKK
ISEWGHEHPMQRIGKPQEVASAVAFLASREASFITGTCLYVDGGLSIRAP
ISTPE
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)O)N
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain2dte Chain A Residue 271 [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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PDB2dte Structural Insights into Unique Substrate Selectivity of Thermoplasma acidophilumd-Aldohexose Dehydrogenase
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G14 S16 M17 G18 I19 S38 I39 C52 D53 V54 N80 A81 I130 S132 Y145 K149 P174 A175 T176 I177 T179 P180 L181 V182
Binding residue
(residue number reindexed from 1)		G14 S16 M17 G18 I19 S38 I39 C52 D53 V54 N80 A81 I130 S132 Y145 K149 P174 A175 T176 I177 T179 P180 L181 V182
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S132 Y145 S148 K149
Catalytic site (residue number reindexed from 1) G18 S132 Y145 S148 K149
Enzyme Commision number 1.1.1.118: glucose 1-dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2dte, PDBe:2dte, PDBj:2dte
PDBsum2dte
PubMed17300803
UniProtQ9HK51

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