Structure of PDB 5es1 Chain A Binding Site BS01

Receptor Information
>5es1 Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHVGNYRLLRTIGKGNFAKVKLARHILTGREVAIKIIDKTQLNPSSLQKL
FREVRIMKGLNHPNIVKLFEVIETEKTLYLVMEYASAGEVFDYLVSHGRM
KEKEARAKFRQIVSAVHYCHQKNIVHRDLKAENLLLDAEANIKIADFGFS
NSPPYAAPELFQGKKYDGPEVDIWSLGVILYTLVSGSLPFDGHNLKELRE
RVLRGKYRVPFYMSTDCESILRRFLVLNPAKRCTLEQIMKDKWINIGYEG
EELKPYTEPEEDFGDTKRIEVMVGMGYTREEIKESLTSQKYNEVTATYLL
LGRK
Ligand information
Ligand ID5RC
InChIInChI=1S/C20H20F5N5OS/c1-2-14-11(12-8-28-30-9-10(20(23,24)25)7-27-17(12)30)6-15(32-14)18(31)29-16-13(26)4-3-5-19(16,21)22/h6-9,13,16H,2-5,26H2,1H3,(H,29,31)/t13-,16-/m1/s1
InChIKeyQXXZIVGTJXYLQO-CZUORRHYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1c(cc(s1)C(=O)NC2C(CCCC2(F)F)N)c3cnn4c3ncc(c4)C(F)(F)F
CACTVS 3.385CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[CH]4[CH](N)CCCC4(F)F
CACTVS 3.385CCc1sc(cc1c2cnn3cc(cnc23)C(F)(F)F)C(=O)N[C@@H]4[C@H](N)CCCC4(F)F
OpenEye OEToolkits 2.0.4CCc1c(cc(s1)C(=O)N[C@@H]2[C@@H](CCCC2(F)F)N)c3cnn4c3ncc(c4)C(F)(F)F
FormulaC20 H20 F5 N5 O S
Name~{N}-[(1~{R},6~{R})-6-azanyl-2,2-bis(fluoranyl)cyclohexyl]-5-ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000146732244
PDB chain5es1 Chain A Residue 4000 [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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PDB5es1 Crystal structure of microtubule affinity-regulating kinase 4 catalytic domain in complex with a pyrazolopyrimidine inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G65 V70 A83 K85 M132 Y134 A135 G138 E182 D196
Binding residue
(residue number reindexed from 1)		G15 V20 A33 K35 M82 Y84 A85 G88 E132 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.34,IC50=4.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D178 K180 E182 N183 D196 S215
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 S152
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:5es1, PDBe:5es1, PDBj:5es1
PDBsum5es1
PubMed26841763
UniProtQ96L34|MARK4_HUMAN MAP/microtubule affinity-regulating kinase 4 (Gene Name=MARK4)

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