Structure of PDB 8k6d Chain A Binding Site BS01

Receptor Information
>8k6d Chain A (length=296) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTNPNYE
DLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVR
IQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYD
CVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVL
AWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSA
QTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCP
Ligand information
Ligand IDJ7R
InChIInChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1
InChIKeyBPLNOSFMIIASSJ-UXHICEINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br
CACTVS 3.385CNC(=O)c1cc(Br)cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[N](=O)=O
CACTVS 3.385CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br
FormulaC24 H24 Br N5 O4
Name~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8k6d Chain A Residue 401 [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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PDB8k6d Resistance mechanisms of SARS-CoV-2 3CLpro to the non-covalent inhibitor WU-04.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H41 F140 L141 N142 S144 C145 H163 M165 E166 D187 R188 Q189 Q192
Binding residue
(residue number reindexed from 1)		H41 F135 L136 N137 S139 C140 H158 M160 E161 D182 R183 Q184 Q187
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
External links
PDB RCSB:8k6d, PDBe:8k6d, PDBj:8k6d
PDBsum8k6d
PubMed38594245
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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