Structure of PDB 7qei Chain A Binding Site BS01

Receptor Information
>7qei Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAIIISGTEMAKHIQKEIQRGVESWVSLGNRRPHLSIILVGDNPASHTY
VRNKIRAASAVGICSELILKPKDVSQEELLDVTDQLNMDPRVSGILVQLP
LPDHVDERTICNGIAPEKDVDGFHIINIGRLCLDQHSLIPATASAVWEII
KRTGIQTFGKNVVVAGRSKNVGMPIAMLLHTDGEHERPGGDATVTIAHRY
TPKEQLKIHTQLADIIIVAAGIPKLITSDMVKEGAAVIDVGINYVKLVGD
VDFEAVKKKAGFITPVPGGVGPMTVAMLLKNTLLAAKKIIY
Ligand information
Ligand ID9L9
InChIInChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1
InChIKeyWBQDVZMETQWVQD-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
FormulaC17 H19 N7 O7
Name(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
ChEMBLCHEMBL3622702
DrugBank
ZINCZINC000095920734
PDB chain7qei 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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PDB7qei The First Structure of Human MTHFD2L and Its Implications for the Development of Isoform-Selective Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y98 K102 V145 Q146 L147 D169 Y292 L303 P323 G324 G327 P328
Binding residue
(residue number reindexed from 1)		Y50 K54 V97 Q98 L99 D121 Y244 L247 P267 G268 G271 P272
Annotation score2
Enzymatic activity
Enzyme Commision number 1.5.1.15: methylenetetrahydrofolate dehydrogenase (NAD(+)).
1.5.1.5: methylenetetrahydrofolate dehydrogenase (NADP(+)).
3.5.4.9: methenyltetrahydrofolate cyclohydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004488 methylenetetrahydrofolate dehydrogenase (NADP+) activity

View graph for
Molecular Function
External links
PDB RCSB:7qei, PDBe:7qei, PDBj:7qei
PDBsum7qei
PubMed35712863
UniProtQ9H903|MTD2L_HUMAN Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase 2, mitochondrial (Gene Name=MTHFD2L)

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