Structure of PDB 4qmz Chain A Binding Site BS01

Receptor Information
>4qmz Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAED
EIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLE
PGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLAD
FGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIEL
ARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFR
PTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS
Ligand information
Ligand IDB49
InChIInChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKeyWINHZLLDWRZWRT-ATVHPVEESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(F)cc/23)c1C
OpenEye OEToolkits 1.7.2CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C
OpenEye OEToolkits 1.7.2CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)F)C
ACDLabs 12.01O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(F)ccc2NC3=O)C
CACTVS 3.370CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C
FormulaC22 H27 F N4 O2
NameN-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide;
SUNITINIB
ChEMBLCHEMBL535
DrugBankDB01268
ZINCZINC000003964325
PDB chain4qmz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qmz Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution1.88 Å
Binding residue
(original residue number in PDB)		I30 A51 M99 E100 Y101 L102 L151 Y291
Binding residue
(residue number reindexed from 1)		I18 A39 M87 E88 Y89 L90 L139 Y279
Annotation score1
Binding affinityMOAD: ic50=0.21uM
PDBbind-CN: -logKd/Ki=6.68,IC50=0.21uM
BindingDB: Kd=63nM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 D171 T182
Catalytic site (residue number reindexed from 1) D132 K134 A136 N137 D150 D159 T170
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:4qmz, PDBe:4qmz, PDBj:4qmz
PDBsum4qmz
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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