Structure of PDB 6yg6 Chain B Binding Site BS01

Receptor Information
>6yg6 Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYLTIGGQRYQAEINDLENLGEMGGQVWKMRFRKTGHVIAVKQMRRSGNK
EENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLK
KRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQI
KLCDFGGCAAYMAPERIDPPDPTKPDYDIRADVWSLGISLVELATGQFPY
KNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYN
KLLEHSFIKRYETLEVDVASWFKDVMAKTES
Ligand information
Ligand IDOQ8
InChIInChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m0/s1
InChIKeyUGBPGPFLKSJLMW-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)Nc2nccc(n2)Oc3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)CC
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[CH]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)Nc2nccc(n2)Oc3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)CC
FormulaC33 H40 F3 N7 O3
Name~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
ChEMBL
DrugBank
ZINC
PDB chain6yg6 Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yg6 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		K165 D182 V186 V196 M212 M215 C218 V255 I256 H257 C276 D277 F278
Binding residue
(residue number reindexed from 1)		K42 D59 V63 V73 M89 M92 C95 V132 I133 H134 C153 D154 F155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277 C296
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 C158
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6yg6, PDBe:6yg6, PDBj:6yg6
PDBsum6yg6
PubMed32783966
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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