Structure of PDB 8uy1 Chain B Binding Site BS01

Receptor Information
>8uy1 Chain B (length=575) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHIRDMLAEAERTGEPSFSFQYFPPKTAQGVQNLYDRMERMYNYGPKFID
ITWGAGVAELTCEMVVQAQAYLGLETCMHLTCTDMGVERINDALRKAYKA
GCTNILKEKWEAAKDGFRYAKDLVAHIRKEYGDHFDIGVADEDLLLDHLK
EKVDMGAGFIVTQMFYDVDNFLRWVKKVRERGISVPIVPGIMPIATYASF
LRRANHMKCKIPEEWMAKLEPVKNDDVAVREIGKTLVADMCRKILDAGIR
HLHFYTMNLAQATRMVLEELNWLPSPDRPLKHALPWKQSLGFGRRGEDVR
PIFWRNRNKSYVARTQDWDEFPNGRWGDSRSPAFGELDAYGVGLTGSNEQ
NRERWGEPKCIRDIANLFIRYMRKEIDYLPWSEAPVADEADLIKDELIDL
NRRGLITVNSQPAVNGAKSNHPVHGWGPSNGYVYQKAYLEFFVSPELYPE
IKRRIESHPDLTYHAVTKSGNLETNAQSDGPNAVTWGVFPGKEIFQPTIV
ERISFLAWKDEAYHLGMEWARCYDAGSPSRVLLEEMMNTWWLVNIVNNDF
HQGNTLFEILKGLEVTDLDKVPETQ
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain8uy1 Chain B Residue 701 [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]
PDB8uy1 Structural basis of S-adenosylmethionine-dependent allosteric transition from active to inactive states in methylenetetrahydrofolate reductase.
Resolution3.49 Å
Binding residue
(original residue number in PDB)		T52 W53 H81 T83 Y130 A131 K132 H169 K173 Q184
Binding residue
(residue number reindexed from 1)		T52 W53 H79 T81 Y119 A120 K121 H148 K152 Q163
Annotation score4
Gene Ontology
Molecular Function
GO:0004489 methylenetetrahydrofolate reductase (NAD(P)H) activity
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0009086 methionine biosynthetic process
GO:0035999 tetrahydrofolate interconversion
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8uy1, PDBe:8uy1, PDBj:8uy1
PDBsum8uy1
PubMed38886362
UniProtG0S5U9

[Back to BioLiP]