Structure of PDB 6ccx Chain B Binding Site BS02

Receptor Information
>6ccx Chain B (length=185) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTKC
Ligand information
Ligand ID17F
InChIInChI=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
InChIKeyWTBFLCSPLLEDEM-JIDRGYQWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCC\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 12.01O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC/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 1.7.6CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC42 H78 N O10 P
NameO-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine;
1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
ChEMBLCHEMBL4165044
DrugBankDB18573
ZINCZINC000085588324
PDB chain6ccx Chain B Residue 230 [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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PDB6ccx Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site.
ResolutionN/A
Binding residue
(original residue number in PDB)		Q70 R73 T74
Binding residue
(residue number reindexed from 1)		Q70 R73 T74
Annotation score1
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:6ccx, PDBe:6ccx, PDBj:6ccx
PDBsum6ccx
PubMed30122370
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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