Structure of PDB 4dst Chain A Binding Site BS01

Receptor Information
>4dst Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKEKMSKDGKKKKKK
Ligand information
Ligand ID9LI
InChIInChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
InChIKeyJCTJISIFGZHOFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c2c([nH]1)cc(cc2Cl)Cl)CCN
CACTVS 3.370Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
ACDLabs 12.01Clc1cc2c(c(Cl)c1)c(c(n2)C)CCN
FormulaC11 H12 Cl2 N2
Name2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine
ChEMBLCHEMBL2396992
DrugBank
ZINCZINC000001235017
PDB chain4dst Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dst Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S39 D54 I55 L56 T74 G75
Binding residue
(residue number reindexed from 1)		S39 D54 I55 L56 T74 G75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.96,Kd=1.1mM
BindingDB: IC50=155000nM
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0003925 G protein activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019003 GDP binding
GO:0043495 protein-membrane adaptor activity
GO:0044877 protein-containing complex binding
Biological Process
GO:0000165 MAPK cascade
GO:0001934 positive regulation of protein phosphorylation
GO:0007165 signal transduction
GO:0007265 Ras protein signal transduction
GO:0008283 cell population proliferation
GO:0008542 visual learning
GO:0010467 gene expression
GO:0010628 positive regulation of gene expression
GO:0014009 glial cell proliferation
GO:0016601 Rac protein signal transduction
GO:0021897 forebrain astrocyte development
GO:0030036 actin cytoskeleton organization
GO:0030857 negative regulation of epithelial cell differentiation
GO:0032228 regulation of synaptic transmission, GABAergic
GO:0035022 positive regulation of Rac protein signal transduction
GO:0035914 skeletal muscle cell differentiation
GO:0043524 negative regulation of neuron apoptotic process
GO:0048169 regulation of long-term neuronal synaptic plasticity
GO:0048873 homeostasis of number of cells within a tissue
GO:0051146 striated muscle cell differentiation
GO:0051402 neuron apoptotic process
GO:0060252 positive regulation of glial cell proliferation
GO:0060441 epithelial tube branching involved in lung morphogenesis
GO:0060509 type I pneumocyte differentiation
Cellular Component
GO:0000139 Golgi membrane
GO:0005737 cytoplasm
GO:0005741 mitochondrial outer membrane
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005925 focal adhesion
GO:0009898 cytoplasmic side of plasma membrane
GO:0012505 endomembrane system
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dst, PDBe:4dst, PDBj:4dst
PDBsum4dst
PubMed22431598
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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