Structure of PDB 6cx6 Chain B Binding Site BS01

Receptor Information
>6cx6 Chain B (length=333) Species: 610260 (Cyanidioschyzon sp. 5508) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKTSACKLAAAVPESHRKILADIADEVLEKFYGCGSTLPADGSLEGATVL
DLGCGTGRDVYLASKLVGEHGKVIGVDMLDNQLEVARKYVEYHAEKFFGS
PSRSNVRFLKGFIENLATAEPEGVPDSSVDIVISNCVCNLSTNKLALFKE
IHRVLRDGGELYFSDVYADRRLSEAAQQDPILYGECLGGALYLEDFRRLV
AEAGFRDVRLVSVGPVDVSDPQLRKLVPDVQFYSCTFRCFKVATLEATRE
DYGQSATYLGGIGEEFKLDRFFTFPREKPVRVDRNTAEIIRHSRLHQWFS
VSAEQQHMGLFKANDSYALLHAPLSMQVEQLVS
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6cx6 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cx6 The Structure of an As(III) S-Adenosylmethionine Methyltransferase with 3-Coordinately Bound As(III) Depicts the First Step in Catalysis.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		F69 Y70 G71 G91 D115 M116 L117 Q120 I151 E152 N173 L178
Binding residue
(residue number reindexed from 1)		F31 Y32 G33 G53 D77 M78 L79 Q82 I113 E114 N135 L140
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.137: arsenite methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6cx6, PDBe:6cx6, PDBj:6cx6
PDBsum6cx6
PubMed29894638
UniProtC0JV69

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