Structure of PDB 6t6f Chain B Binding Site BS01

Receptor Information
>6t6f Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WKKQAEDIKKIFEFKETLGTGAFSEVVLAEEKATGKLFAVKCIPKKALKG
KESSIENEIAVLRKIKHENIVALEDIYESPNHLYLVMQLVSGGELFDRIV
EKGFYTEKDASTLIRQVLDAVYYLHRMGIVHRDLKPENLLYYSQDEESKI
MISDFGPGYVAPEVLAQKPYSKAVDCWSIGVIAYILLCGYPPFYDENDSK
LFEQILKAEYEFDSPYWDDISDSAKDFIRNLMEKDPNKRYTCEQAARHPW
IAGDTALNKNIHESVSAQIRKNFAKMRKLHLGSSLD
Ligand information
Ligand IDMMW
InChIInChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1
InChIKeyASMLDRAEBPYENO-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(F)(F)F
CACTVS 3.385N[CH]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F
CACTVS 3.385N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(c3)C(F)(F)F)n2
FormulaC17 H19 F3 N6 O
Name2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
ChEMBLCHEMBL1835063
DrugBank
ZINCZINC000072125176
PDB chain6t6f Chain B Residue 401 [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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PDB6t6f CAMK1D bound to CS275
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L29 V37 A50 Q99 L100 V101 S102 E148 N149 L151 S164 D165
Binding residue
(residue number reindexed from 1)		L18 V26 A39 Q88 L89 V90 S91 E137 N138 L140 S153 D154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 N149 D165
Catalytic site (residue number reindexed from 1) D133 K135 N138 D154
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent 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:6t6f, PDBe:6t6f, PDBj:6t6f
PDBsum6t6f
PubMed
UniProtQ8IU85|KCC1D_HUMAN Calcium/calmodulin-dependent protein kinase type 1D (Gene Name=CAMK1D)

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