Structure of PDB 5kkr Chain B Binding Site BS01

Receptor Information

>5kkr Chain B (length=272) Species: 9606 (Homo sapiens)

SQTSIFLQEWDIPFEQLEIGELIGFGQVYHGRWHGEVAIRLIDIERDNED
QLKAFKREVMAYRQTRHENVVLFMGACMSPPHLAIITSLCKGRTLYSVVR
DAKIVLDVNKTRQIAQEIVKGMGYLHAKGILHKDLKSKNVFYDNGKVVIT
DFGLFSISGVLQDKLRIQNGWLCHLAPEIIRQLSPDDKLPFSKHSDVFAL
GTIWYELHAREWPFKTQPAEAIIWQMGTGMKPNLSQIGMGKEISDILLFC
WAFEQEERPTFTKLMDMLEKLP

Ligand information

• Ligand ID: 6U7
• InChI: InChI=1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)
• InChIKey: PEKZLFZZBGBOPJ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: Cc1cc(ccc1Nc2c3cc(c(cc3ncn2)OC)OC)Oc4ccccc4
  CACTVS 3.385: COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC
• Formula: C23 H21 N3 O3
• Name: 6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
• ChEMBL: CHEMBL5315582
• ZINC: ZINC000575624003
• PDB chain: 5kkr Chain B Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kkr Small molecule stabilization of the KSR inactive state antagonizes oncogenic Ras signalling.
• Resolution: 3.509 Å
• Binding residue (original residue number in PDB): V680 A690 R692 F725 T739 L741 C742 F793 T802 D803 F804
• Binding residue (residue number reindexed from 1): V28 A38 R40 F73 T87 L89 C90 F141 T150 D151 F152
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.92,IC50=120nM
  BindingDB: IC50=120nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D786 K790 N791 D803 Q825
• Catalytic site (residue number reindexed from 1): D134 K138 N139 D151 Q168
• 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

External links

• PDB: RCSB:5kkr, PDBe:5kkr, PDBj:5kkr
• PDBsum: 5kkr
• PubMed: 27556948
• UniProt: Q6VAB6|KSR2_HUMAN Kinase suppressor of Ras 2 (Gene Name=KSR2)