Structure of PDB 4zsg Chain A Binding Site BS01

Receptor Information
>4zsg Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTFDVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNA
KRTLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQ
IIHSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCEL
KIGDFGMARGLCTSPAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLW
SVGCIFGEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRA
YIQSLPPRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPF
LAKYHDPDDEPDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARRE
Ligand information
Ligand ID4QX
InChIInChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWQFRHSPASBOZIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
ACDLabs 12.01C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
OpenEye OEToolkits 1.9.2CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl
FormulaC12 H15 Cl N6 O
Name3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905049
PDB chain4zsg Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zsg Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y66 I86 N95 R98 T99 E102 L103 I117
Binding residue
(residue number reindexed from 1)		Y20 I40 N49 R52 T53 E56 L57 I71
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50>10uM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D136 K138 S140 N141 D154 T178
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:4zsg, PDBe:4zsg, PDBj:4zsg
PDBsum4zsg
PubMed27139631
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

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