Ligand: 9T6 (Peficitinib)

Total number of chains: 9
Active chains: 3
Total number of genes: 4
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 7 77.8% 6AAKB
DFGin ABAminus 2 22.2% 6AAHB
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity_label Spatial_Dihedral_labels ChelixSaltbr_label ActLoopNT-ActLoopCT APEtype APEdihe_label APEdist_label Ligand Ligand_type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein
TYR JAK1-2 JAK1_HUMAN 6AAHA 1.83 Inactive DFGin‑ABAminus in-in in-out TYR APEdihe_oiiai APEdist_aaai 9T6 Type1 865 - 1154 0 PTR1034,PTR1035 None Tyrosine-protein kinase JAK1
TYR JAK1-2 JAK1_HUMAN 6AAHB 1.83 Inactive DFGin‑ABAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 865 - 1154 0 PTR1034,PTR1035 None Tyrosine-protein kinase JAK1
TYR JAK2-2 JAK2_HUMAN 6AAJA 2.37 Active DFGin‑BLAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 843 - 1130 0 PTR1007,PTR1008 K943A,K945A Tyrosine-protein kinase JAK2
TYR JAK2-2 JAK2_HUMAN 6AAJB 2.37 Active DFGin‑BLAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 843 - 1131 0 PTR1007,PTR1008 K943A,K945A Tyrosine-protein kinase JAK2
TYR JAK3-2 JAK3_HUMAN 6AAKA 2.67 Inactive DFGin‑BLAminus in-in in-out TYR APEdihe_oiiai APEdist_aaai 9T6 Type1 815 - 1098 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3
TYR JAK3-2 JAK3_HUMAN 6AAKB 2.67 Inactive DFGin‑BLAminus in-in in-out TYR APEdihe_oiiai APEdist_aaai 9T6 Type1 815 - 1100 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3
TYR JAK3-2 JAK3_HUMAN 6AAKC 2.67 Active DFGin‑BLAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 814 - 1099 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3
TYR JAK3-2 JAK3_HUMAN 6AAKD 2.67 None DFGin‑BLAminus in-in in-none TYR APEdihe_nniai APEdist_aaai 9T6 Type1 814 - 1098 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3
TYR TYK2-2 TYK2_HUMAN 6AAMA 1.98 None DFGin‑BLAminus in-in in-none TYR APEdihe_nnnai APEdist_aaan 9T6 Type1 888 - 1178 0 None C936A,Q969A,E971A,K972A,D1023N,I1114L,C1142A Non-receptor tyrosine-protein kinase TYK2

Ligand: 9T6 (Peficitinib)

Total number of chains: 9
Active chains: 3
Total number of genes: 4
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 7 77.8% 6AAKB
DFGin ABAminus 2 22.2% 6AAHB
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity_label Spatial_Dihedral_labels ChelixSaltbr_label ActLoopNT-ActLoopCT APEtype APEdihe_label APEdist_label Ligand Ligand_type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism
TYR JAK1-2 JAK1_HUMAN 6AAHA 1.83 Inactive DFGin‑ABAminus in-in in-out TYR APEdihe_oiiai APEdist_aaai 9T6 Type1 865 - 1154 0 PTR1034,PTR1035 None Tyrosine-protein kinase JAK1 Homo sapiens
TYR JAK1-2 JAK1_HUMAN 6AAHB 1.83 Inactive DFGin‑ABAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 865 - 1154 0 PTR1034,PTR1035 None Tyrosine-protein kinase JAK1 Homo sapiens
TYR JAK2-2 JAK2_HUMAN 6AAJA 2.37 Active DFGin‑BLAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 843 - 1130 0 PTR1007,PTR1008 K943A,K945A Tyrosine-protein kinase JAK2 Homo sapiens
TYR JAK2-2 JAK2_HUMAN 6AAJB 2.37 Active DFGin‑BLAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 843 - 1131 0 PTR1007,PTR1008 K943A,K945A Tyrosine-protein kinase JAK2 Homo sapiens
TYR JAK3-2 JAK3_HUMAN 6AAKA 2.67 Inactive DFGin‑BLAminus in-in in-out TYR APEdihe_oiiai APEdist_aaai 9T6 Type1 815 - 1098 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3 Homo sapiens
TYR JAK3-2 JAK3_HUMAN 6AAKB 2.67 Inactive DFGin‑BLAminus in-in in-out TYR APEdihe_oiiai APEdist_aaai 9T6 Type1 815 - 1100 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3 Homo sapiens
TYR JAK3-2 JAK3_HUMAN 6AAKC 2.67 Active DFGin‑BLAminus in-in in-in TYR APEdihe_iiiai APEdist_aaai 9T6 Type1 814 - 1099 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3 Homo sapiens
TYR JAK3-2 JAK3_HUMAN 6AAKD 2.67 None DFGin‑BLAminus in-in in-none TYR APEdihe_nniai APEdist_aaai 9T6 Type1 814 - 1098 0 PTR980,PTR981 C1040S,C1048S Tyrosine-protein kinase JAK3 Homo sapiens
TYR TYK2-2 TYK2_HUMAN 6AAMA 1.98 None DFGin‑BLAminus in-in in-none TYR APEdihe_nnnai APEdist_aaan 9T6 Type1 888 - 1178 0 None C936A,Q969A,E971A,K972A,D1023N,I1114L,C1142A Non-receptor tyrosine-protein kinase TYK2 Homo sapiens

Ligand: 9T6 (Peficitinib)

Total number of chains: 0
Active chains: 0
Total number of genes: 0
Spatial label Dihedral label Number of Chains Percent Representative
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity_label Spatial_Dihedral_labels ChelixSaltbr_label ActLoopNT-ActLoopCT APEtype APEdihe_label APEdist_label Ligand Ligand_type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism