Structure of PDB 6yg7 Chain A Binding Site BS01

Receptor Information
>6yg7 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTGYLTIGGQRYQAEINDLENLGEMGSGQVWKMRFRKTGHVIAVKQMRRS
GNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAE
KLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDER
GQIKLCDFGICAAYMAPERIDPPYDIRADVWSLGISLVELATGQFPYKNC
KTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLL
EHSFIKRYETLEVDVASWFKDVMAKTES
Ligand information
Ligand IDOQ2
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-/m1/s1
InChIKeyUGBPGPFLKSJLMW-AREMUKBSSA-N
SMILES
SoftwareSMILES
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[C@@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
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~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
ChEMBL
DrugBank
ZINC
PDB chain6yg7 Chain A Residue 504 [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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PDB6yg7 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K165 M212 M215 C218 K221 I256 H257 R258 C276 D277 F278
Binding residue
(residue number reindexed from 1)		K45 M92 M95 C98 K101 I136 H137 R138 C156 D157 F158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D259 K261 N264 D277 C296
Catalytic site (residue number reindexed from 1) D139 K141 N144 D157 C161
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:6yg7, PDBe:6yg7, PDBj:6yg7
PDBsum6yg7
PubMed32783966
UniProtO14733|MP2K7_HUMAN Dual specificity mitogen-activated protein kinase kinase 7 (Gene Name=MAP2K7)

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