Structure of PDB 7rse Chain A Binding Site BS03

Receptor Information

>7rse Chain A (length=183) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETC
LLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIK
RVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQG
VDDAFYTLVREIRKHKEKMSKDGKKKKKKSKTK

Ligand information

Ligand ID

7Q9

InChI

InChI=1S/C29H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-/t27-/m1/s1

InChIKey

WGQFZGXSOWUAAH-GTPZACKGSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
OpenEye OEToolkits 2.0.7	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
CACTVS 3.385	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
ACDLabs 12.01	C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC

Formula

C29 H57 N O8 P

Name

[(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate

ChEMBL

DrugBank

ZINC

PDB chain

7rse Chain A Residue 212 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7rse Oncogenic KRAS G12D mutation promotes dimerization through a second, phosphatidylserine-dependent interface: a model for KRAS oligomerization.
Resolution	N/A
Binding residue (original residue number in PDB)	K176 K177
Binding residue (residue number reindexed from 1)	K175 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:7rse, PDBe:7rse, PDBj:7rse
PDBsum	7rse
PubMed	34703570
UniProt	P01116\|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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