Structure of PDB 5ote Chain A Binding Site BS01

Receptor Information
>5ote Chain A (length=407) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGSSAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRR
DKYVAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNT
ERIYAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENH
LYLVMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVH
RDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVQSSVAVGTPDYISPEIL
QAMEDGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERF
QFPSHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWENI
RNLEAPYIPDVSSPSDTSNFDILPPGSHTGFSGLHLPFIGFTFTTESCFS
DRGSLKS
Ligand information
Ligand IDAQE
InChIInChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1
InChIKeyAZYKATVQZWSITP-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
OpenEye OEToolkits 2.0.6c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5nccs5
OpenEye OEToolkits 2.0.6c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5nccs5
CACTVS 3.385C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
FormulaC19 H23 N5 S
Name2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
ChEMBL
DrugBank
ZINC
PDB chain5ote Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ote Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		I82 V90 A103 M153 D154 Y155 Y156 L207 F370
Binding residue
(residue number reindexed from 1)		I84 V92 A105 M155 D156 Y157 Y158 L209 F370
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D200 K202 N205 D218 T239
Catalytic site (residue number reindexed from 1) D202 K204 N207 D220 T241
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:5ote, PDBe:5ote, PDBj:5ote
PDBsum5ote
PubMed29382705
UniProtQ9Y5S2|MRCKB_HUMAN Serine/threonine-protein kinase MRCK beta (Gene Name=CDC42BPB)

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