Structure of PDB 3alo Chain A Binding Site BS03

Receptor Information
>3alo Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDFTAEDLKDLGEIGRGAYGSVNKMVHKPSGQIMAVKRIRSTVDEKEQKQ
LLMDLDVVMRSSDCPYIVQFYGALFREGDCWICMELMSTSFDKFYKYVYS
VLDDVIPEEILGKITLATVKALNHLKENLKIIHRDIKPSNILLDRSGNIK
LCDFGISGQLVDSIAKTRDAGCRPYMAPERIDPYDVRSDVWSLGITLYEL
ATGRFPYPKWNSVFDQLTQVVKGDPPQLSNSEEREFSPSFINFVNLCLTK
DESKRPKYKELLKHPFILMYEERAVEVACYVCKILDQMP
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3alo Chain A Residue 406 [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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PDB3alo Crystal structures of MKK4 kinase domain reveal that substrate peptide binds to an allosteric site and induces an auto-inhibition state
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I108 G109 G111 V116 A129 K131 M178 M181 K187 D229 K231 S233 N234 L236 D247
Binding residue
(residue number reindexed from 1)		I14 G15 G17 V22 A35 K37 M84 M87 K93 D135 K137 S139 N140 L142 D153
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D229 K231 S233 N234 D247 D256 C266
Catalytic site (residue number reindexed from 1) D135 K137 S139 N140 D153 D162 C172
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3alo, PDBe:3alo, PDBj:3alo
PDBsum3alo
PubMed20732303
UniProtP45985|MP2K4_HUMAN Dual specificity mitogen-activated protein kinase kinase 4 (Gene Name=MAP2K4)

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