Structure of PDB 5j5t Chain A Binding Site BS01

Receptor Information
>5j5t Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQEDFELIQRIGSGTYGDVYKARNVNTGELAAIKVIKLEPGEDFAVVQQE
IIMMKDCKHPNIVAYFGSYLRRDKLWICMEFCGGGSLQDIYHVTGPLSEL
QIAYVSRETLQGLYYLHSKGKMHRDIKGANILLTDNGHVKLADFGVSAQI
TATIAAFIGTPYWMAPEVAAVERKGGYNQLCDLWAVGITAIELAELQPPM
FDLHPMRALFLMTKSNFQPPKLKDKMKWSNSFHHFVKMALTKNPKKRPTA
EKLLQHPFVTQHLTRSLAIELLDKVNNPSTYHDFDDDDPEPLVAVPHR
Ligand information
Ligand ID6G2
InChIInChI=1S/C19H21N5OS/c20-18-16(25-12-13-1-5-21-6-2-13)9-15(10-23-18)17-11-24-19(26-17)14-3-7-22-8-4-14/h1-2,5-6,9-11,14,22H,3-4,7-8,12H2,(H2,20,23)
InChIKeyHSEGDFMLRPWOHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4
OpenEye OEToolkits 2.0.4c1cnccc1COc2cc(cnc2N)c3cnc(s3)C4CCNCC4
ACDLabs 12.01c1(ncc(cc1OCc2ccncc2)c3sc(nc3)C4CCNCC4)N
FormulaC19 H21 N5 O S
Name5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine
ChEMBLCHEMBL4749141
DrugBank
ZINCZINC000584904715
PDB chain5j5t Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j5t Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		I22 V30 A43 M90 F92 C93 G96 L143 D154
Binding residue
(residue number reindexed from 1)		I11 V19 A32 M79 F81 C82 G85 L132 D143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.96,IC50=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) D136 K138 A140 N141 D154 A163 T174
Catalytic site (residue number reindexed from 1) D125 K127 A129 N130 D143 A152 T160
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5j5t, PDBe:5j5t, PDBj:5j5t
PDBsum5j5t
PubMed27727493
UniProtQ8IVH8|M4K3_HUMAN Mitogen-activated protein kinase kinase kinase kinase 3 (Gene Name=MAP4K3)

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