Structure of PDB 3cbg Chain A Binding Site BS02

Receptor Information
>3cbg Chain A (length=218) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGITGFDPSLYSYLQSISADDSFYLAQLRRETAHLPGAPMQISPEQAQFL
GLLISLTGAKQVLEIGVFRGYSALAMALQLPPDGQIIACDQDPNATAIAK
KYWQKAGVAEKISLRLGPALATLEQLTQGKPLPEFDLIFIDADKRNYPRY
YEIGLNLLRRGGLMVIDNVLWHGKVTEVDPQEAQTQVLQQFNRDLAQDER
VRISVIPLGDGMTLALKK
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 chain3cbg Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cbg Functional and Structural Characterization of a Cation-dependent O-Methyltransferase from the Cyanobacterium Synechocystis sp. Strain PCC 6803
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M42 Q43 I44 G68 V69 F70 S74 D92 Q93 P120 A121 D143 A144 D145
Binding residue
(residue number reindexed from 1)		M40 Q41 I42 G66 V67 F68 S72 D90 Q91 P118 A119 D141 A142 D143
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 K146 D169 N170
Catalytic site (residue number reindexed from 1) D141 K144 D167 N168
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3cbg, PDBe:3cbg, PDBj:3cbg
PDBsum3cbg
PubMed18502765
UniProtQ55813

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