Structure of PDB 7qei Chain A Binding Site BS02

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 IDATR
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyYPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
FormulaC10 H16 N5 O13 P3
Name2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB02363
ZINCZINC000013523101
PDB chain7qei Chain A Residue 402 [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)		G214 R215 S216 H246 R247 A267 A268 I270
Binding residue
(residue number reindexed from 1)		G166 R167 S168 H198 R199 A219 A220 I222
Annotation score3
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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