Structure of PDB 4b99 Chain A Binding Site BS01

Receptor Information
>4b99 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTFDVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNA
KRTLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQ
IIHSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCEL
KIGDFGMARGLQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFG
EMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQRVRAYIQSLPPRQPVP
WETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDEPD
CAPPFDFAFDREALTRERIKEAIVAEIEDFHARRE
Ligand information
Ligand IDR4L
InChIInChI=1S/C35H44N8O3/c1-39-18-20-41(21-19-39)25-14-16-42(17-15-25)33(44)24-12-13-28(31(22-24)46-3)37-35-36-23-30-32(38-35)43(26-8-4-5-9-26)29-11-7-6-10-27(29)34(45)40(30)2/h6-7,10-13,22-23,25-26H,4-5,8-9,14-21H2,1-3H3,(H,36,37,38)
InChIKeyOXSKLFUMHBJZNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7
ACDLabs 12.01O=C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C(=O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6
FormulaC35 H44 N8 O3
Name11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBL
DrugBank
ZINCZINC000098209348
PDB chain4b99 Chain A Residue 1394 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b99 X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I61 N63 V69 I115 L137 D138 M140 E141 S142 Q146 L189
Binding residue
(residue number reindexed from 1)		I15 N17 V23 I69 L91 D92 M94 E95 S96 Q100 L143
Annotation score1
Binding affinityBindingDB: IC50=162nM,EC50=90nM
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 T171
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:4b99, PDBe:4b99, PDBj:4b99
PDBsum4b99
PubMed23656407
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

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