Structure of PDB 8uy2 Chain C Binding Site BS02

Receptor Information
>8uy2 Chain C (length=553) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMHIRDMLAEAERTGEPSFSFEYFPPKTAQGVQNLYDRMERMYNYGPKFI
DITWGAGGRVAELTCEMVVQAQAYLGLETCMHLTCTDMGVERINDALRKA
YKAGCTNILALRGDPPRDKEKWEAAKDGFRYAKDLVAHIRKEYGDHFDIG
VAGYPEGCDDNKDEDLLLDHLKEKVDMGAGFIVTQMFYDVDNFLRWVKKV
RERGISVPIVPGIMPIATYASFLRRANHMKCKIPEEWMAKLEPVKNDDVA
VREIGKTLVADMCRKILDAGIRHLHFYTMNLAQATRMVLEELNWLPQDWD
EFPNGRWGDSRSPAFGELDAYGVGLTGSNEQNRERWGEPKCIRDIANLFI
RYLRKEIDYLPWSEAPVADEADLIKDELIDLNRRGLITVNSQPAVNGAKS
NHPVHGWGPSNGYVYQKAYLEFFVSPELYPEIKRRIESHPDLTYHAVTKS
GNLETNAQSDGPNAVTWGVFPGKEIVQPTIVERISFLAWKDEAYHLGMEW
ARCYDAGSPSRVLLEEMMNTWWLVNIVNNDFHQGNTLFEILKGLEVTDLD
KVP
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 C Residue 702 [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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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)		N344 Y392 A408 E410 T428 V429 N430 S431 Q432 Y459 T506 T519
Binding residue
(residue number reindexed from 1)		N304 Y352 A368 E370 T388 V389 N390 S391 Q392 Y419 T466 T479
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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