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Structure of PDB 8uy2 Chain B Binding Site BS02

Receptor Information >8uy2 Chain B (length=555) 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 VAVREIGKTLVADMCRKILDAGIRHLHFYTMNLAQATRMVLEELNWLPQD WDEFPNGRWGDSRSPAFGELDAYGVGLTGSNEQNRERWGEPKCIRDIANL FIRYLRKEIDYLPWSEAPVADEADLIKDELIDLNRRGLITVNSQPAVNGA KSNHPVHGWGPSNGYVYQKAYLEFFVSPELYPEIKRRIESHPDLTYHAVT KSGNLETNAQSDGPNAVTWGVFPGKEIVQPTIVERISFLAWKDEAYHLGM EWARCYDAGSPSRVLLEEMMNTWWLVNIVNNDFHQGNTLFEILKGLEVTD LDKVP

Ligand information Ligand ID SAM InChI InChI=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 InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-N SMILES Software SMILES CACTVS 3.341 C[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 1.5.0 C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O CACTVS 3.341 C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 OpenEye OEToolkits 1.5.0 C[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 Formula C15 H22 N6 O5 S Name S-ADENOSYLMETHIONINE ChEMBL CHEMBL1235831 DrugBank ZINC PDB chain 8uy2 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 8uy2 Structural basis of S-adenosylmethionine-dependent allosteric transition from active to inactive states in methylenetetrahydrofolate reductase. Resolution 2.83 Å Binding residue (original residue number in PDB) N245 D247 F342 P343 N344 E410 W447 P518 Binding residue (residue number reindexed from 1) N248 D250 F304 P305 N306 E372 W409 P480 Annotation score 4

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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