Structure of PDB 6fnu Chain A Binding Site BS01

Receptor Information
>6fnu Chain A (length=296) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMSIRDLYHARASPFISLEFFPPKTELGTRNLMERMHRMTALDPL
FITVTWGAGGTTAEKTLTLASLAQQTLNIPVCMHLTCTNTEKAIIDDALD
RCYNAGIRNILALRGDPPIGEDWLDSPFKYAVDLVRYIKQSYGDKFCVGV
AAYPEGHCEGQDPLKDLVYLKEKVEAGADFVITQLFYDVEKFLTFEMLFR
ERISQDLPLFPGLMPINSYLLFHRAAKLSHASIPPAILSRFPPEIQSDDN
AVKSIGVDILIELIQEIYQRTSGRIKGFHFYTLNLEKAIAQIVSQS
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 chain6fnu Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB6fnu Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		T49 W50 H78 L107 R108 G109 Y129 A130 A150 Y152 H156 D171 Y174 E177 K178 I187
Binding residue
(residue number reindexed from 1)		T55 W56 H84 L113 R114 G115 Y130 A131 A151 Y153 H157 D166 Y169 E172 K173 I182
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S16 E18 D110 A230 H284
Catalytic site (residue number reindexed from 1) S22 E24 D116 A225 H279
Enzyme Commision number 1.5.1.20: methylenetetrahydrofolate reductase [NAD(P)H].
Gene Ontology
Molecular Function
GO:0004489 methylenetetrahydrofolate reductase (NAD(P)H) activity
Biological Process
GO:0006555 methionine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6fnu, PDBe:6fnu, PDBj:6fnu
PDBsum6fnu
PubMed29891918
UniProtP46151|MTHR1_YEAST Methylenetetrahydrofolate reductase 1 (Gene Name=MET12)

[Back to BioLiP]