Structure of PDB 6w4f Chain B Binding Site BS01
Receptor Information
>6w4f Chain B (length=180) Species:
9606
(Homo sapiens) [
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TEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETC
LLDILDTAGQSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVK
DSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDD
AFYTLVREIRKHKEKMSKDGKKKKKKSKTK
Ligand information
Ligand ID
17F
InChI
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1
InChIKey
WTBFLCSPLLEDEM-JIDRGYQWSA-N
SMILES
Software
SMILES
CACTVS 3.370
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 12.01
O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.370
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.6
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
OpenEye OEToolkits 1.7.6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC
Formula
C42 H78 N O10 P
Name
O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine;
1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
ChEMBL
CHEMBL4165044
DrugBank
DB18573
ZINC
ZINC000085588324
PDB chain
6w4f Chain A Residue 415 [
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Receptor-Ligand Complex Structure
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PDB
6w4f
Two Distinct Structures of Membrane-Associated Homodimers of GTP- and GDP-Bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement.
Resolution
N/A
Binding residue
(original residue number in PDB)
K176 K178 K180
Binding residue
(residue number reindexed from 1)
K172 K174 K176
Annotation score
1
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:6w4f
,
PDBe:6w4f
,
PDBj:6w4f
PDBsum
6w4f
PubMed
32227412
UniProt
P01116
|RASK_HUMAN GTPase KRas (Gene Name=KRAS)
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