Structure of PDB 4u79 Chain A Binding Site BS01

Receptor Information
>4u79 Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDNQFYSVEVGDSTFTVLKRYQNLKPIGSGGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTVTRYYRAPEVILGMGYKENVDIWSVGCIMGEM
VRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAG
LTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQH
PYINVWYDPAEVEAPPLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID3EL
InChIInChI=1S/C31H30N6O3S/c32-21-12-14-22(15-13-21)35-31-34-20-18-27(36-31)26-11-6-19-33-30(26)40-29-17-16-28(24-9-4-5-10-25(24)29)37-41(38,39)23-7-2-1-3-8-23/h1-11,16-22,37H,12-15,32H2,(H,34,35,36)/t21-,22-
InChIKeyDXCOZKXVDMXKGR-HZCBDIJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)Oc4c(cccn4)c5ccnc(n5)NC6CCC(CC6)N
CACTVS 3.385N[CH]1CC[CH](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
ACDLabs 12.01O=S(=O)(c1ccccc1)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4CCC(N)CC4)cc6
CACTVS 3.385N[C@@H]1CC[C@H](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
FormulaC31 H30 N6 O3 S
NameN-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain4u79 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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PDB4u79 Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		V78 K93 R107 E111 I124 L144 M146 M149 Q155 D207
Binding residue
(residue number reindexed from 1)		V33 K48 R62 E66 I79 L99 M101 M104 Q110 D162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,IC50=0.40uM
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 T170
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4u79, PDBe:4u79, PDBj:4u79
PDBsum4u79
PubMed25589933
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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