Structure of PDB 5byy Chain A Binding Site BS01

Receptor Information
>5byy Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNAKR
TLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQII
HSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKI
GDFGMARGLYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFGEML
ARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLPPRQP
VPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDE
PDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARREG
Ligand information
Ligand ID4WG
InChIInChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKeyQAPAJIZPZGWAND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
OpenEye OEToolkits 1.9.2CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O
FormulaC26 H30 N6 O3
Name2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL1673046
DrugBank
ZINCZINC000064633932
PDB chain5byy Chain A Residue 401 [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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PDB5byy Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		I61 L137 M140 E141 L189
Binding residue
(residue number reindexed from 1)		I13 L89 M92 E93 L141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.01,IC50=0.098uM
BindingDB: Kd=80nM,IC50=300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D134 K136 S138 N139 D152 T168
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:5byy, PDBe:5byy, PDBj:5byy
PDBsum5byy
PubMed27139631
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

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