Structure of PDB 6ecp Chain A Binding Site BS02

Receptor Information
>6ecp 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 ID21V
InChIInChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1
InChIKeyZUQBAQVRAURMCL-WFASDCNBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C(NC=2NC3)N)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1
OpenEye OEToolkits 1.7.6c1cc(ccc1CC[C@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1
FormulaC21 H25 N5 O6
NameN-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid;
5,10-dideazatetrahydrofolic acid
ChEMBL
DrugBankDB04322
ZINCZINC000001637602
PDB chain6ecp 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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PDB6ecp An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase-ligand complexes following further refinement.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y52 K56 P272 G273 G276 P277 V280
Binding residue
(residue number reindexed from 1)		Y51 K55 P263 G264 G267 P268 V271
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S49 K56 Q100 D125
Catalytic site (residue number reindexed from 1) S48 K55 Q99 D124
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:6ecp, PDBe:6ecp, PDBj:6ecp
PDBsum6ecp
PubMed30839287
UniProtP11586|C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (Gene Name=MTHFD1)

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