Structure of PDB 3wig Chain A Binding Site BS01

Receptor Information
>3wig Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIR
ELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPE
QILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSG
QLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPI
PPPPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADL
KQLMVHAFIKRSDAEEVDFAGWLCSTIG
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 chain3wig Chain A 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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PDB3wig Disruption of CRAF-Mediated MEK Activation Is Required for Effective MEK Inhibition in KRAS Mutant Tumors
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L75 G76 A77 G78 A96 K98 M147 S151 Q154 K193 S195 L198
Binding residue
(residue number reindexed from 1)		L14 G15 A16 G17 A32 K34 M83 S87 Q90 K129 S131 L134
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D191 K193 S195 N196 D209 D218 T227
Catalytic site (residue number reindexed from 1) D127 K129 S131 N132 D145 D154 T163
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3wig, PDBe:3wig, PDBj:3wig
PDBsum3wig
PubMed24746704
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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