Structure of PDB 3c0h Chain A Binding Site BS01

Receptor Information
>3c0h Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGL
STEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIV
KRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKEN
SAPVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWG
CGVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVR
RMLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRKL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3c0h Chain A Residue 338 [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]
PDB3c0h CASK Functions as a Mg2+-independent neurexin kinase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I18 A39 M94 H145 L148
Binding residue
(residue number reindexed from 1)		I14 A35 M90 H141 L144
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 H145 C146 G162 T182
Catalytic site (residue number reindexed from 1) D137 K139 H141 C142 G158 T178
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3c0h, PDBe:3c0h, PDBj:3c0h
PDBsum3c0h
PubMed18423203
UniProtO14936|CSKP_HUMAN Peripheral plasma membrane protein CASK (Gene Name=CASK)

[Back to BioLiP]