Structure of PDB 8uy2 Chain D Binding Site BS02

Receptor Information
>8uy2 Chain D (length=557) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMHIRDMLAEAERTGEPSFSFEYFPPKTAQGVQNLYDRMERMYNYGPK
FIDITWGAGGRVAELTCEMVVQAQAYLGLETCMHLTCTDMGVERINDALR
KAYKAGCTNILALRGDPPRDKEKWEAAKDGFRYAKDLVAHIRKEYGDHFD
IGVAGYPEGCDDNKDEDLLLDHLKEKVDMGAGFIVTQMFYDVDNFLRWVK
KVRERGISVPIVPGIMPIATYASFLRRANHMKCKIPEEWMAKLEPVKNDD
VAVREIGKTLVADMCRKILDAGIRHLHFYTMNLAQATRMVLEELNWLPTQ
DWDEFPNGRWGDSRSPAFGELDAYGVGLTGSNEQNRERWGEPKCIRDIAN
LFIRYLRKEIDYLPWSEAPVADEADLIKDELIDLNRRGLITVNSQPAVNG
AKSNHPVHGWGPSNGYVYQKAYLEFFVSPELYPEIKRRIESHPDLTYHAV
TKSGNLETNAQSDGPNAVTWGVFPGKEIVQPTIVERISFLAWKDEAYHLG
MEWARCYDAGSPSRVLLEEMMNTWWLVNIVNNDFHQGNTLFEILKGLEVT
DLDKVPE
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain8uy2 Chain D Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uy2 Structural basis of S-adenosylmethionine-dependent allosteric transition from active to inactive states in methylenetetrahydrofolate reductase.
Resolution2.83 Å
Binding residue
(original residue number in PDB)		N245 D247 F342 P343 N344 G446 V516
Binding residue
(residue number reindexed from 1)		N248 D250 F305 P306 N307 G409 V479
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8uy2, PDBe:8uy2, PDBj:8uy2
PDBsum8uy2
PubMed38886362
UniProtG0S5U9

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