Structure of PDB 7kkh Chain A Binding Site BS01

Receptor Information
>7kkh Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVTQPPSVSAAPGQEVTISCSGSSSNIGNNYVSWYQHLPGTAPKLLIYDS
DKRPSGIPDRFSGSKSGTSATLGVTGLQTGDEADYYCGTWDSSLSAVMFG
GGTKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAW
KADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVTHE
GSTVEKTVAPTEC
Ligand information
Ligand ID91S
InChIInChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3
InChIKeyICXZXYUITXWHGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F
FormulaC21 H19 Cl F2 N4 O2
Name (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7kkh Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kkh A covalent inhibitor of K-Ras(G12C) induces MHC class I presentation of haptenated peptide neoepitopes targetable by immunotherapy.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T106 W107 V114
Binding residue
(residue number reindexed from 1)		T89 W90 V97
Annotation score1
External links