Structure of PDB 4ual Chain A Binding Site BS01

Receptor Information
>4ual Chain A (length=403) 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
RDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVVAVGTPDYISPEILQAM
EDGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERFQFP
SHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWENIRNL
EAPYIPDVSSPSDTSNFDVILPPHTGFSGLHLPFIGFTFTTESCFSDRGS
LKS
Ligand information
Ligand ID3FV
InChIInChI=1S/C17H18ClN7O/c18-12-10-25(11-4-7-19-8-5-11)24-15(12)17(26)22-14-9-21-23-16(14)13-3-1-2-6-20-13/h1-3,6,9-11,19H,4-5,7-8H2,(H,21,23)(H,22,26)
InChIKeyBPVZKUXLOLRECL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cn(nc1C(=O)Nc2c[nH]nc2c3ccccn3)C4CCNCC4
ACDLabs 12.01Clc1cn(nc1C(=O)Nc3cnnc3c2ncccc2)C4CCNCC4
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2c(c[nH]n2)NC(=O)c3c(cn(n3)C4CCNCC4)Cl
FormulaC17 H18 Cl N7 O
Name4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000223872936
PDB chain4ual Chain A Residue 501 [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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PDB4ual A novel small-molecule MRCK inhibitor blocks cancer cell invasion.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		R84 A103 K105 M153 D154 Y155 Y156 D204 L207 D218
Binding residue
(residue number reindexed from 1)		R86 A105 K107 M155 D156 Y157 Y158 D206 L209 D220
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=4nM
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 T238
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ual, PDBe:4ual, PDBj:4ual
PDBsum4ual
PubMed25288205
UniProtQ9Y5S2|MRCKB_HUMAN Serine/threonine-protein kinase MRCK beta (Gene Name=CDC42BPB)

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