Structure of PDB 4uya Chain A Binding Site BS01

Receptor Information
>4uya Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVHVAFERLELKELIGAGQVYRATWQGQEVAVKAAAAESVRREARLFAM
LRHPNIIELRGVCLQQPHLCLVLEFARGGALNRALAGRRIPPHVLVNWAV
QIARGMLYLHEEAFVPILHRDLKSSNILLLEKIEHDICNKTLKITDFGAY
AWMAPEVIKSSLFSKGSDIWSYGVLLWELLTGEVPYRGIDGLAVAYGVAV
NKLTLPIPSTCPEPFAKLMKECWQQDPHIRPSFALILEQLTAMTEMPQES
FHSMQDDWKLEIQQMFDELRTKEK
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain4uya Chain A Residue 1438 [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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PDB4uya Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A149 I184 L200 E201 A203 N268 L270 D289
Binding residue
(residue number reindexed from 1)		A32 I57 L73 E74 A76 N126 L128 D146
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D263 K265 S267 N268 D289 A307
Catalytic site (residue number reindexed from 1) D121 K123 S125 N126 D146 A149
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase 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:4uya, PDBe:4uya, PDBj:4uya
PDBsum4uya
PubMed26637668
UniProtQ5TCX8|M3K21_HUMAN Mitogen-activated protein kinase kinase kinase 21 (Gene Name=MAP3K21)

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