Structure of PDB 3lst Chain A Binding Site BS01

Receptor Information
>3lst Chain A (length=333) Species: 1877 (Micromonospora echinospora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMDRLQSALALYEEAMGYTYAAALRAAAAVGVADHLVDGPRTPAELAAAT
GTDADALRRVLRLLAVRDVVRESDGRFALTDKGAALRSDSPVPARAGILM
FTDTMFWTMSHRVASALGPERPAFADIFGSSLDAYFDGDAEVEALYYEGM
ETVSAAEHLILARAGDFPATGTVADVGGGRGGFLLTVLREHPGLQGVLLD
RAEVVARHRLDAPDVAGRWKVVEGDFLREVPHADVHVLKRILHNWGDEDS
VRILTNCRRVMPAHGRVLVIDAVVPEGNDAHQSKEMDFMMLAARTGQERT
AAELEPLFTAAGLRLDRVVGTSSVMSIAVGVPA
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 chain3lst Chain A Residue 346 [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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PDB3lst Structural characterization of CalO1: a putative orsellinic acid methyltransferase in the calicheamicin-biosynthetic pathway.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S166 G189 D212 R213 D237 F238 K251 R252 I253
Binding residue
(residue number reindexed from 1)		S154 G177 D200 R201 D225 F226 K239 R240 I241
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H255 N256 D283 E310
Catalytic site (residue number reindexed from 1) H243 N244 D271 E298
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3lst, PDBe:3lst, PDBj:3lst
PDBsum3lst
PubMed21358050
UniProtQ8KNE5

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