Structure of PDB 2yiy Chain A Binding Site BS01

Receptor Information
>2yiy Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIV
ELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYT
AAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDF
GGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRI
MWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMR
YFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
Ligand information
Ligand IDYIY
InChIInChI=1S/C25H24FN5O2/c1-25(2,3)22-15-23(31(30-22)19-7-4-6-17(26)14-19)29-24(32)28-18-9-11-20(12-10-18)33-21-8-5-13-27-16-21/h4-16,30H,1-3H3,(H,28,32)/b29-23+
InChIKeyVWGLIDHWYMNSEW-BYNJWEBRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Oc3cccnc3)N(N1)c4cccc(c4)F
OpenEye OEToolkits 1.7.2CC(C)(C)C1=C/C(=N\C(=O)Nc2ccc(cc2)Oc3cccnc3)/N(N1)c4cccc(c4)F
CACTVS 3.370CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Oc3cccnc3)cc2)N(N1)c4cccc(F)c4
ACDLabs 12.01Fc1cccc(c1)N4C(=N/C(=O)Nc3ccc(Oc2cccnc2)cc3)/C=C(N4)C(C)(C)C
FormulaC25 H24 F N5 O2
Name(1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
ChEMBL
DrugBank
ZINCZINC000103562122
PDB chain2yiy Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yiy The Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors
Resolution2.49 Å
Binding residue
(original residue number in PDB)		A61 V76 E77 L81 M104 A107 H154 L163 I173 C174 D175 F176
Binding residue
(residue number reindexed from 1)		A35 V50 E51 L55 M78 A81 H128 L137 I147 C148 D149 F150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 P160 N161 I173 D175
Catalytic site (residue number reindexed from 1) D130 K132 P134 N135 I147 D149
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004709 MAP kinase kinase kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:2yiy, PDBe:2yiy, PDBj:2yiy
PDBsum2yiy
PubMed
UniProtO43318|M3K7_HUMAN Mitogen-activated protein kinase kinase kinase 7 (Gene Name=MAP3K7);
Q15750|TAB1_HUMAN TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Gene Name=TAB1)

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