Structure of PDB 4qmo Chain A Binding Site BS01

Receptor Information
>4qmo 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]
GLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLE
EAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSAL
DLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEV
KLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGIT
AIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKE
PSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAE
Ligand information
Ligand ID34L
InChIInChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3-
InChIKeyVFBGXTUGODTSPK-BAQGIRSFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(c3c1ncs3)C(=Cc4cnc[nH]4)C(=O)N2
ACDLabs 12.01O=C\1Nc4c(C/1=C\c2cncn2)c3scnc3cc4
OpenEye OEToolkits 1.7.6c1cc2c(c3c1ncs3)/C(=C/c4cnc[nH]4)/C(=O)N2
CACTVS 3.385O=C1Nc2ccc3ncsc3c2C1=Cc4[nH]cnc4
CACTVS 3.385O=C1Nc2ccc3ncsc3c2/C1=C/c4[nH]cnc4
FormulaC13 H8 N4 O S
Name(8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
ChEMBLCHEMBL235641
DrugBank
ZINCZINC000004908387
PDB chain4qmo Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qmo Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Resolution1.898 Å
Binding residue
(original residue number in PDB)		I30 K32 A51 M99 Y101 L102 L151
Binding residue
(residue number reindexed from 1)		I22 K24 A43 M91 Y93 L94 L143
Annotation score1
Binding affinityMOAD: ic50=0.019uM
PDBbind-CN: -logKd/Ki=7.72,IC50=0.019uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4qmo, PDBe:4qmo, PDBj:4qmo
PDBsum4qmo
PubMed27135311
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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