Structure of PDB 4pwy Chain A Binding Site BS01

Receptor Information
>4pwy Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVRRFESFNLFSVTEGAWVQYTSIFCPEYSISLRHSLNVEDVLTSFDNT
GNVCIWPSEEVLAYYCLKHNNIFRALAVCELGGGMTCLAGLMVAISADVK
EVLLTDGNEKAIRNVQDIITRNQKAGVFKTQKISSCFLRWDNETDVSQLE
GHFDIVMCADCLFLDQYRASLVDAIKRLLQPRGKAMVFAPRRGNTLNQFC
NLAEKAGFCIQRHENYDEHISNFHSKLKKENPDIYEENLHYPLLLILTKH
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 chain4pwy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pwy Crystal structure of a Calmodulin-lysine N-methyltransferase fragment
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W128 E131 G154 G156 D178 G179 R211 W212 A231 Y239
Binding residue
(residue number reindexed from 1)		W56 E59 G82 G84 D106 G107 R139 W140 A159 Y167
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.60: calmodulin-lysine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0018025 calmodulin-lysine N-methyltransferase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4pwy, PDBe:4pwy, PDBj:4pwy
PDBsum4pwy
PubMed
UniProtQ7Z624|CMKMT_HUMAN Calmodulin-lysine N-methyltransferase (Gene Name=CAMKMT)

[Back to BioLiP]