Structure of PDB 7kkh Chain B Binding Site BS01

Receptor Information
>7kkh Chain B (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQESGGGLVQPGRSLRLSCAASGFTFSSYAMHWVRQAPGKGLEWVAV
ISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARDY
DWQYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDY
FPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYI
CNVNHKPSNTKVDKKVEPKSC
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
Global viewLocal viewStructure summary

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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)		H35 N57 Y59 D99 W102 Q103 Y104 F105
Binding residue
(residue number reindexed from 1)		H35 N57 Y59 D99 W102 Q103 Y104 F105
Annotation score1
External links