Structure of PDB 4qmv Chain A Binding Site BS01

Receptor Information
>4qmv Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEE
AEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALD
LLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVK
LADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITA
IELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEP
SFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
Ligand information
Ligand ID34W
InChIInChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
InChIKeyRYYNGWLOYLRZLK-RBUKOAKNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCC(=O)N1[CH]2CC[CH]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23
CACTVS 3.385CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23
ACDLabs 12.01FC(F)(F)c1c(nc(nc1)Nc2cc3c(cc2)C4N(C(=O)CNC(=O)C)C3CC4)NC5CCC5
OpenEye OEToolkits 1.7.6CC(=O)NCC(=O)N1C2CCC1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
FormulaC23 H25 F3 N6 O2
NameN-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide
ChEMBLCHEMBL4289017
DrugBankDB13059
ZINCZINC000043196229
PDB chain4qmv 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

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PDB4qmv Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E28 I30 V38 E100 L102 G105 L151 Y291
Binding residue
(residue number reindexed from 1)		E19 I21 V29 E91 L93 G96 L142 Y282
Annotation score1
Binding affinityMOAD: ic50=0.023uM
PDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D135 K137 A139 N140 D153 D162 T173
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:4qmv, PDBe:4qmv, PDBj:4qmv
PDBsum4qmv
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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