Structure of PDB 7jut Chain B Binding Site BS01

Receptor Information
>7jut 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 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 chain7jut Chain B Residue 1001 [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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PDB7jut Structural basis for the action of the drug trametinib at KSR-bound MEK.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		I672 R676 V680 R692 C742 K788 F793 D803
Binding residue
(residue number reindexed from 1)		I21 R25 V29 R40 C90 K136 F141 D151
Annotation score3
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:7jut, PDBe:7jut, PDBj:7jut
PDBsum7jut
PubMed32927473
UniProtQ6VAB6|KSR2_HUMAN Kinase suppressor of Ras 2 (Gene Name=KSR2)

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