Structure of PDB 8uy2 Chain D Binding Site BS01

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 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 chain8uy2 Chain D Residue 701 [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)		T52 W53 H81 T83 L110 R111 G112 D113 Y130 A131 A151 Y153 D158 H169 K173 V182 Q184 Y361
Binding residue
(residue number reindexed from 1)		T55 W56 H84 T86 L113 R114 G115 D116 Y133 A134 A154 Y156 D161 H172 K176 V185 Q187 Y324
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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