Structure of PDB 8swa Chain A Binding Site BS01

Receptor Information
>8swa Chain A (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVFMFTSESVGEGHPDKICDQISDAVLDAHLKQDPNAKVACETVCKTGMV
LLCGEITSMAMVDYQRVVRDTIKHIGYDDSAKGFDFKTCNVLVALEQQSP
DIAQCVHLDRNEEDVGAGDQGLMFGYATDETEECMPLTIILAHKLNARMA
DLRRSGLLPWLRPDSKTQVTVQYMQDNGAVIPVRIHTIVISVQHNEDITL
EEMRRALKEQVIRAVVPAKYLDEDTVYHLQPSGRFVIGGPQGDAGVTGRK
IIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKAGLCRRVL
VQVSYAIGVAEPLSISIFTYGTSQKTERELLDVVHKNFDLRPGVIVRDLD
LKKPIYQKTACYGHFGRSEFPWEVPRKLVF
Ligand information
Ligand IDPPK
InChIInChI=1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)
InChIKeyPELPUMGXMYVGSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OP(=O)(O)O)(O)NP(=O)(O)O
OpenEye OEToolkits 1.5.0N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0N(P(=O)(O)O)[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)N[P@@](O)(=O)O[P](O)(O)=O
FormulaH6 N O9 P3
Name(DIPHOSPHONO)AMINOPHOSPHONIC ACID
ChEMBL
DrugBankDB03075
ZINC
PDB chain8swa Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8swa Formaldehyde regulates S -adenosylmethionine biosynthesis and one-carbon metabolism.
Resolution1.999 Å
Binding residue
(original residue number in PDB)		H29 D31 K181 R264 K265
Binding residue
(residue number reindexed from 1)		H14 D16 K166 R249 K250
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
Gene Ontology
Molecular Function
GO:0004478 methionine adenosyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009087 methionine catabolic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0005829 cytosol
GO:0048269 methionine adenosyltransferase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8swa, PDBe:8swa, PDBj:8swa
PDBsum8swa
PubMed37917677
UniProtQ00266|METK1_HUMAN S-adenosylmethionine synthase isoform type-1 (Gene Name=MAT1A)

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