Structure of PDB 6ecq Chain A Binding Site BS02

Receptor Information
>6ecq Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAEILNGKEISAQIRARLKNQVTQLKEQVPGFTPRLAILQVGNRDDSNL
YINVKLKAAEEIGIKATHIKLPRTTTESEVMKYITSLNEDSTVHGFLVQL
PLDSENSINTEEVINAIAPEKDVDGLTSINAGRLARGDLNDCFIPCTPKG
CLELIKETGVPIAGRHAVVVGRSKIVGAPMHDLLLWNNATVTTCHSKTAH
LDEEVNKGDILVVATGQPEMVKGEWIKPGAIVIDCGINYVPKVVGDVAYD
EAKERASFITPVPGGVGPMTVAMLMQSTVESAKRFLE
Ligand information
Ligand IDLUD
InChIInChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1
InChIKeyJSNFRYBHBVDHSG-NEPJUHHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C(N3C2=O)C(=O)NC(=N4)N
CACTVS 3.385NC1=NC2=C(N3[CH](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1
CACTVS 3.385NC1=NC2=C(N3[C@H](CN2)CN(C3=O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1
ACDLabs 12.01N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2=O)C(=O)NC(=N4)N
FormulaC20 H21 N7 O7
NameN-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
ChEMBLCHEMBL1233930
DrugBank
ZINC
PDB chain6ecq Chain A Residue 401 [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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PDB6ecq An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase-ligand complexes following further refinement.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y52 K56 Q100 L101 D125 I238 P272 G273 G276 P277
Binding residue
(residue number reindexed from 1)		Y51 K55 Q99 L100 D124 I237 P263 G264 G267 P268
Annotation score3
Enzymatic activity
Enzyme Commision number 1.5.1.5: methylenetetrahydrofolate dehydrogenase (NADP(+)).
3.5.4.9: methenyltetrahydrofolate cyclohydrolase.
6.3.4.3: formate--tetrahydrofolate ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004488 methylenetetrahydrofolate dehydrogenase (NADP+) activity

View graph for
Molecular Function
External links
PDB RCSB:6ecq, PDBe:6ecq, PDBj:6ecq
PDBsum6ecq
PubMed30839287
UniProtP11586|C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (Gene Name=MTHFD1)

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