Structure of PDB 4x21 Chain A Binding Site BS01

Receptor Information
>4x21 Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRH
KILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTF
PKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYI
NVWYDPAEVEAPPPQIDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID3WH
InChIInChI=1S/C20H23IN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKeyAUFRUDIABNXVLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn3)CC4
OpenEye OEToolkits 1.9.2CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I
CACTVS 3.385CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34
FormulaC20 H23 I N6 O
NameN-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620250
PDB chain4x21 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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PDB4x21 Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V78 A91 M146 M149 D150 A151 N152 Q155 L206
Binding residue
(residue number reindexed from 1)		V33 A46 M101 M104 D105 A106 N107 Q110 L161
Annotation score1
Binding affinityMOAD: Kd=36nM
PDBbind-CN: -logKd/Ki=7.44,Kd=36nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T167
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:4x21, PDBe:4x21, PDBj:4x21
PDBsum4x21
PubMed26505827
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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