Structure of PDB 6s83 Chain F Binding Site BS04

Receptor Information
>6s83 Chain F (length=400) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARNIVVEEIVRTPVEMQQVELVERKGIGHPDSIADGIAEAVSRALCREYI
RRYGVILHHNTDQVEVVGGRAYPRFGGGEVVKPIYILLSGRAVELVDQEL
FPVHEVAIKAAKNYLKNAIRHLDVENHVIIDSRIGQGSVDLVSVFNKARE
NPIPLANDTSFGVGYAPLSETERLVLETEKLLNSEKFKKEYPAVGEDIKV
MGLRRGNEIDLTIAAAIVDSEVATPKEYLEVKDKIKEAVEELAKEITSRK
VNIYVNTADDPERGIYYITVTGTSAEAGDDGSVGRGNRVNGLITPNRHMS
MEAAAGKNPVSHVGKIYNILAMLIAEDIAKTLPVEEVYVRILSQIGKPID
QPLVASIQVIPKPGHSVKEFEKDAYSIADEWLANITKVQKMILEDKISVF
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)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)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain6s83 Chain F Residue 504 [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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PDB6s83 Structures of catalytic cycle intermediates of the Pyrococcus furiosus methionine adenosyltransferase demonstrate negative cooperativity in the archaeal orthologues.
Resolution2.336 Å
Binding residue
(original residue number in PDB)		K26 H30 D198 K200 A215 Y268 S275 D280
Binding residue
(residue number reindexed from 1)		K25 H29 D197 K199 A214 Y267 S274 D279
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004478 methionine adenosyltransferase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6s83, PDBe:6s83, PDBj:6s83
PDBsum6s83
PubMed31962159
UniProtQ8TZW1|METK_PYRFU S-adenosylmethionine synthase (Gene Name=mat)

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