Structure of PDB 1s9i Chain B Binding Site BS02

Receptor Information
>1s9i Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQKAKVGELKDDDFERISELGAGNGGVVTKVQHRPSGLIMARKLIHLEIK
PAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQV
LKEAKRIPEEILGKVSIAVLRGLAYLREKHQIMHRDVKPSNILVNSRGEI
KLCDFGVSGQLIDSMTRSYMAPERLQGTHYSVQSDIWSMGLSLVELAVGR
YPIPPPDAKELEAIFGRMAIFELLDYIVNEPPPKLPNGVFTPDFQEFVNK
CLIKNPAERADLKMLTNHTFIKRSEVEEVDFAGWLCKTLRL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1s9i Chain B Residue 537 [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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PDB1s9i Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L78 G79 G81 N82 V86 A99 K101 M147 M150 S154 Q157 K196 L201
Binding residue
(residue number reindexed from 1)		L20 G21 G23 N24 V28 A41 K43 M89 M92 S96 Q99 K138 L143
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D194 K196 S198 N199 D212 D221 T230
Catalytic site (residue number reindexed from 1) D136 K138 S140 N141 D154 D163 T166
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:1s9i, PDBe:1s9i, PDBj:1s9i
PDBsum1s9i
PubMed15543157
UniProtP36507|MP2K2_HUMAN Dual specificity mitogen-activated protein kinase kinase 2 (Gene Name=MAP2K2)

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