Structure of PDB 4e2x Chain A Binding Site BS02

Receptor Information
>4e2x Chain A (length=405) Species: 1874 (Micromonospora chalcea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTACRVCGGGVQEFLDLGRQPLSDRFRKPDELDDEFTYRLAVGRCDSCEM
VQLTEEVPRDLMFHEVYPYHSSGSSVMREHFAMLARDFLATELTGPDPFI
VEIGCNDGIMLRTIQEAGVRHLGFEPSSGVAAKAREKGIRVRTDFFEKAT
ADDVRRTEGPANVIYAANTLCHIPYVQSVLEGVDALLAPDGVFVFEDPYL
GDIVAKTSFDQIFDEHFFLFSATSVQGMAQRCGFELVDVQRLPVHGGEVR
YTLARQGSRTPSAAVAQLLAAEREQELSDMATLRAFAGNVVKIRDELTAL
LHRLRAEGRSVVGYGATAKSATVTNFCGIGPDLVHSVYDTTPDKQNRLTP
GAHIPVRPASAFSDPYPDYALLFAWNHAEEIMAKEQEFHQAGGRWILYVP
EVHIR
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 chain4e2x Chain A Residue 506 [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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PDB4e2x Probing the catalytic mechanism of a C-3'-methyltransferase involved in the biosynthesis of D-tetronitrose.
Resolution1.4 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)		F63 Y67 S71 I103 G104 N106 F124 E125 P126 S127 F145 F146 A167 N168 T169 I173
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:4e2x, PDBe:4e2x, PDBj:4e2x
PDBsum4e2x
PubMed22495991
UniProtB5L6K6

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