Structure of PDB 4rg1 Chain B Binding Site BS01
Receptor Information
>4rg1 Chain B (length=282) Species:
9606
(Homo sapiens) [
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RGRPYTLSVALPGSILDNAQSPELRTYLAGQIARACAIFCVDEIVVFDEE
GGQACVQLARILQYLECPQYLRKAFFPKHQDLQFAGLLNPLDSPHHMRQD
EESEFREGIVVDRPTRPGHGSFVNCGMKKEVKIDKNLEPGLRVTVRLNQY
HGKVVSSQDPRTKAGLYWGYTVRLASCLSAVFAEAPFQDGYDLTIGTSER
GSDVASAQLPNFRHALVVFGGLQGLEAGADADPNLEVAEPSVLFDLYVNT
CPGQGSRTIRTEEAILISLAALQPGLTQAGAR
Ligand information
Ligand ID
SAH
InChI
InChI=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
InChIKey
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
Software
SMILES
CACTVS 3.341
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04
O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
Formula
C14 H20 N6 O5 S
Name
S-ADENOSYL-L-HOMOCYSTEINE
ChEMBL
CHEMBL418052
DrugBank
DB01752
ZINC
ZINC000004228232
PDB chain
4rg1 Chain B Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
4rg1
The Crystal Structure of Human C9orf114 in complex with S-adenosyl-homocysteine
Resolution
1.86 Å
Binding residue
(original residue number in PDB)
T289 S290 E291 R292 F311 G312 G313 L314 G316 N341 T342 I351 A356
Binding residue
(residue number reindexed from 1)
T197 S198 E199 R200 F219 G220 G221 L222 G224 N249 T250 I259 A264
Annotation score
4
Enzymatic activity
Enzyme Commision number
2.1.1.-
External links
PDB
RCSB:4rg1
,
PDBe:4rg1
,
PDBj:4rg1
PDBsum
4rg1
PubMed
UniProt
Q5T280
|CI114_HUMAN Putative methyltransferase C9orf114 (Gene Name=SPOUT1)
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