Structure of PDB 7b9l Chain B Binding Site BS01

Receptor Information
>7b9l Chain B (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPS
GLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEIS
ICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRD
VKPSNILVNSRGEIKLCDFGVSGQLIDSMARSYMSPERLQGTHYSVQSDI
WSMGLSLVEMAVGRYPIGSGSSMAIFELLDYIVNEPPPKLPSGVFSLEFQ
DFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
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 chain7b9l Chain B Residue 401 [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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PDB7b9l Fragment-Based Discovery of Novel Allosteric MEK1 Binders.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G75 A76 G77 V82 A95 K97 M146 S150 Q153 D190 K192 S194 N195 L197 D208
Binding residue
(residue number reindexed from 1)		G35 A36 G37 V42 A55 K57 M106 S110 Q113 D150 K152 S154 N155 L157 D168
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 N195 D208 D217
Catalytic site (residue number reindexed from 1) D150 K152 N155 D168 D177
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
View graph for
Biological Process
External links
PDB RCSB:7b9l, PDBe:7b9l, PDBj:7b9l
PDBsum7b9l
PubMed33603979
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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