Structure of PDB 1mxc Chain A Binding Site BS02

Receptor Information
>1mxc Chain A (length=377) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMV
LVGGEITTSAWVDIEEITRNTVREIGYVHSDMGFDANSCAVLSAIGKQSP
DRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGT
LPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEEIDQKSLQEAVMEEI
IKPILPAEWLTSATKFFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMAR
HGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAE
PTSIMVETFGTEKVPSEQLTLLVREFFDLRPYGLIQMLDLLHPIYKETAA
YGHFGREHFPWEKTDKAQLLRDAAGLK
Ligand information
Ligand IDABP
InChIInChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKeyKVVVTFSHHQCHNZ-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O
FormulaC10 H14 Br N5 O10 P2
Name8-BROMOADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL1230795
DrugBankDB04554
ZINCZINC000013548110
PDB chain1mxc Chain A Residue 385 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mxc Structure and function of S-adenosylmethionine synthetase: crystal structures of S-adenosylmethionine synthetase with ADP, BrADP, and PPi at 28 angstroms resolution.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A40 E55 Q98 D118 K265 K269
Binding residue
(residue number reindexed from 1)		A40 E55 Q98 D112 K259 K263
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H14 D16 K17 E42 E55 K165 F230 D238 C239 R244 K245 K265 K269 D271
Catalytic site (residue number reindexed from 1) H14 D16 K17 E42 E55 K159 F224 D232 C233 R238 K239 K259 K263 D265
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004478 methionine adenosyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0030955 potassium ion binding
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:0033353 S-adenosylmethionine cycle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mxc, PDBe:1mxc, PDBj:1mxc
PDBsum1mxc
PubMed8611562
UniProtP0A817|METK_ECOLI S-adenosylmethionine synthase (Gene Name=metK)

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