Structure of PDB 4e2w Chain A Binding Site BS02

Receptor Information
>4e2w Chain A (length=404) Species: 1874 (Micromonospora chalcea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TACRVCGGGVQEFLDLGRQPLSDRFRKPDELDDEFTYRLAVGRCDSCEMV
QLTEEVPRDLMFHEVYPYHSSGSSVMREHFAMLARDFLATELTGPDPFIV
EIGCNDGIMLRTIQEAGVRHLGFEPSSGVAAKAREKGIRVRTDFFEKATA
DDVRRTEGPANVIYAANTLCNIPYVQSVLEGVDALLAPDGVFVFEDPYLG
DIVAKTSFDQIYDEHFFLFSATSVQGMAQRCGFELVDVQRLPVHGGEVRY
TLARQGSRTPSAAVAQLLAAEREQELSDMATLRAFAGNVVKIRDELTALL
HRLRAEGRSVVGYGATAKSATVTNFCGIGPDLVHSVYDTTPDKQNRLTPG
AHIPVRPASAFSDPYPDYALLFAWNHAEEIMAKEQEFHQAGGRWILYVPE
VHIR
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 chain4e2w Chain A Residue 505 [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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PDB4e2w Probing the catalytic mechanism of a C-3'-methyltransferase involved in the biosynthesis of D-tetronitrose.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F72 Y76 S80 I112 G113 N115 F133 E134 P135 S136 F154 F155 A176 N177 T178 I182
Binding residue
(residue number reindexed from 1)		F62 Y66 S70 I102 G103 N105 F123 E124 P125 S126 F144 F145 A166 N167 T168 I172
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4e2w, PDBe:4e2w, PDBj:4e2w
PDBsum4e2w
PubMed22495991
UniProtB5L6K6

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