Structure of PDB 8uy1 Chain D Binding Site BS01

Receptor Information
>8uy1 Chain D (length=592) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMHIRDMLAEAERTGEPSFSFQYFPPKTAQGVQNLYDRMERMYNYGPKF
IDITWGAGGRVAELTCEMVVQAQAYLGLETCMHLTCTDMGVERINDALRK
AYKAGCTNILALRGDPPEAAKDGFRYAKDLVAHIRKEYGDHFDIGVAGYP
EGCDDNKDEDLLLDHLKEKVDMGAGFIVTQMFYDVDNFLRWVKKVRERGI
SVPIVPGIMPIATYASFLRRANHMKCKIPEEWMAKLEPVKNDDVAVREIG
KTLVADMCRKILDAGIRHLHFYTMNLAQATRMVLEELNWLPSPDRPLKHA
LPWKQSLGFGRRGEDVRPIFWRNRNKSYVARTQDWDEFPNGRWGDSRSPA
FGELDAYGVGLTGSNEQNRERWGEPKCIRDIANLFIRYMRKEIDYLPWSE
APVADEADLIKDELIDLNRRGLITVNSQPAVNGAKSNHPVHGWGPSNGYV
YQKAYLEFFVSPELYPEIKRRIESHPDLTYHAVTKSGNLETNAQSDGPNA
VTWGVFPGKEIFQPTIVERISFLAWKDEAYHLGMEWARCYDAGSPSRVLL
EEMMNTWWLVNIVNNDFHQGNTLFEILKGLEVTDLDKVPETQ
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 D Residue 701 [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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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 L110 R111 G112 D113 Y130 A131 A151 Y153 N160 H169 K173
Binding residue
(residue number reindexed from 1)		T54 W55 H83 T85 L112 R113 G114 D115 Y126 A127 A147 Y149 N156 H165 K169
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:8uy1, PDBe:8uy1, PDBj:8uy1
PDBsum8uy1
PubMed38886362
UniProtG0S5U9

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