Structure of PDB 4qmp Chain A Binding Site BS01

Receptor Information
>4qmp Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLE
EAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSAL
DLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEV
KLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGIT
AIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKE
PSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
Ligand information
Ligand IDDKI
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyARIOBGGRZJITQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 10.04S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
FormulaC15 H13 F2 N7 O2 S2
Name5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
CDK 1/2 INHIBITOR
ChEMBLCHEMBL261720
DrugBankDB07664
ZINCZINC000012355112
PDB chain4qmp Chain A Residue 402 [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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PDB4qmp Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I30 G31 K32 G33 V38 A51 Y101 L102 G105 D109 L151 D162 Y291
Binding residue
(residue number reindexed from 1)		I22 G23 K24 G25 V30 A43 Y93 L94 G97 D101 L143 D154 Y283
Annotation score1
Binding affinityMOAD: ic50=0.014uM
PDBbind-CN: -logKd/Ki=7.85,IC50=0.014uM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154 D163 T174
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:4qmp, PDBe:4qmp, PDBj:4qmp
PDBsum4qmp
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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