Structure of PDB 6t94 Chain DDD Binding Site BS01

Receptor Information
>6t94 Chain DDD (length=367) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TARLQMVKVLAVLYDGGEHAKQVPGLLGTTENELGLRKWLEDQGHTLVTT
SDKDREGSTFDRELEDAEIIITTPFHPGYLTAERLARAKKLKLAVTAGIG
SDHVDLDAANKTNGGITVAEVTGSCVVSVAEHVVMTILVLVRNFVPAHEQ
IEAGRWDVAEVAKDEYDLEGKVVGTVGVGRIGERVLRRLKGFDCKELLYY
DYQPLSPEKEKEIGCRRVENLEEMLAQCDVVTINCPLHESTRGLFNKDLI
SKMKRGSWLVNTARGAIVVKEDVAEALRTGHLRGYGGDVWFPQPAPADHV
LRTAKNPFGGGNAMVPHMSGTSLDAQKRYAEGVKRILDSYLSGRFDYRPE
DLIVHQGKYATRAYGQR
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 chain6t94 Chain DDD Residue 403 [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]
PDB6t94 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.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		I94 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 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6t94, PDBe:6t94, PDBj:6t94
PDBsum6t94
PubMed33148525
UniProtG0SGU4|FDH_CHATD Formate dehydrogenase (Gene Name=FDH)

[Back to BioLiP]