Structure of PDB 6t8z Chain DDD Binding Site BS01

Receptor Information
>6t8z Chain DDD (length=374) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TARLQMVKVLAVLYDGGEHAKQVPGLLGTTENELGLRKWLEDQGHTLVTT
SDKDREGSTFDRELEDAEIIITTPFHPGYLTAERLARAKKLKLAVTAGIG
SDHVDLDAANKTNGGITVAEVTGSNVVSVAEHVVMTILVLVRNFVPAHEQ
IEAGRWDVAEVAKDEYDLEGKVVGTVGVGRIGERVLRRLKGFDCKELLYY
DYQPLSPEKEKEIGCRRVENLEEMLAQCDVVTINCPLHESTRGLFNKDLI
SKMKRGSWLVNTARGAIVVKEDVAEALRTGHLRGYGGDVWFPQPAPADHV
LRTAKNPFGGGNAMVPHMSGTSLDAQKRYAEGVKRILDSYLSGRFDYRPE
DLIVHQGKYATRAYGQREDVKIPG
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 chain6t8z Chain DDD Residue 405 [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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PDB6t8z Structural insights into the NAD + -dependent formate dehydrogenase mechanism revealed from the NADH complex and the formate NAD + ternary complex of the Chaetomium thermophilum enzyme.
Resolution1.21 Å
Binding residue
(original residue number in PDB)		I94 N120 V124 G172 G174 R175 I176 Y195 D196 Y197 Q198 C230 P231 H233 T257 A258 R259 D283 H312 S314 G315 A358
Binding residue
(residue number reindexed from 1)		I99 N125 V129 G177 G179 R180 I181 Y200 D201 Y202 Q203 C235 P236 H238 T262 A263 R264 D288 H317 S319 G320 A363
Annotation score4
Enzymatic activity
Enzyme Commision number 1.17.1.9: formate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008863 formate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
Biological Process
GO:0042183 formate catabolic 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:6t8z, PDBe:6t8z, PDBj:6t8z
PDBsum6t8z
PubMed33148525
UniProtG0SGU4|FDH_CHATD Formate dehydrogenase (Gene Name=FDH)

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