Structure of PDB 7juq Chain B Binding Site BS01

Receptor Information
>7juq Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSIFLQEWDIPFEQLEIGELIGKGRFGQVYHGRWGEVAIRLIDIERDNED
QLKAFKREVMAYRQTRHENVVLFMGACMSPPHLAIITSLCKGRTLYSVVR
DAKIVLDVNKTRQIAQEIVKGMGYLHAKGILHKDLKSKNVFYDNGKVVIT
DFGLFSISGVLQREDKLRIQNGWLCHLAPEIIRQLSPDTEEDKLPFSKHS
DVFALGTIWYELHAREWPFKTQPAEAIIWQMGTGMKPNLSQIGMGKEISD
ILLFCWAFEQEERPTFTKLMDMLEKLP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7juq Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7juq Structural basis for the action of the drug trametinib at KSR-bound MEK.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		I672 V680 R692 L741 C742 K788 N791 F793 D803
Binding residue
(residue number reindexed from 1)		I21 V29 R40 L89 C90 K136 N139 F141 D151
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D786 K788 K790 N791 D803 Q825
Catalytic site (residue number reindexed from 1) D134 K136 K138 N139 D151 Q170
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein 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:7juq, PDBe:7juq, PDBj:7juq
PDBsum7juq
PubMed32927473
UniProtQ6VAB6|KSR2_HUMAN Kinase suppressor of Ras 2 (Gene Name=KSR2)

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