Structure of PDB 8qvu Chain E Binding Site BS01

Receptor Information
>8qvu Chain E (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDETCLL
DILDTAGQEEYSAMRDQYMRTGEGFLCVFAINFEDIHHYREQIKRVKDSE
DVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFY
TLVREIRKH
Ligand information
Ligand IDWYL
InChIInChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1
InChIKeyDQRZNYPHOWVXPQ-YDUPODKQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)[C@H](CO)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)n4cc(nn4)OCCCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c8c(c(s9)N)C#N)C)O
CACTVS 3.385CC(C)[CH](n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(cc8)c9scnc9C
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)C(CO)NC(=O)C3CC(CN3C(=O)C(C(C)C)n4cc(nn4)OCCCCN5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9c8c(c(s9)N)C#N)C)O
CACTVS 3.385CC(C)[C@H](n1cc(OCCCCN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8)c9scnc9C
FormulaC50 H62 N14 O6 S2
Name(2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8qvu Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qvu Targeting cancer with small molecule pan-KRAS degraders
Resolution2.24 Å
Binding residue
(original residue number in PDB)		V9 E62 E63 Y64 D69 M72 H95 Y96 E98 I100 R102
Binding residue
(residue number reindexed from 1)		V7 E59 E60 Y61 D66 M69 H88 Y89 E91 I93 R95
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:8qvu, PDBe:8qvu, PDBj:8qvu
PDBsum8qvu
PubMed
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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