Ligand: I74 (Samuraciclib)

Total number of chains: 7
Active chains: 2
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 5 71.4% 7B5OJ
DFGin None 1 14.3% 8RU8A
None None 1 14.3% 5JQ5A
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity Spatial-Dihedral Chelix-SaltBridge ActLoopNT-ActLoopCT APEtype APEdihe APEdist Ligand Ligand Type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein
CMGC CDK2 CDK2_HUMAN 8RU8A 1.51 Inactive DFGin‑None out-out none-out nonTYR APEdihe_aaiii APEdist_nnno I74 Type1 1 - 298 0 None I10L,T14Q,V64I,K88E,K89V,D92K,Q131N Cyclin-dependent kinase 2
CMGC CDK2 CDK2_HUMAN 5JQ5A 1.94 Inactive None‑None out-out out-out nonTYR APEdihe_aaioi APEdist_oooo I74 Type1 3 - 298 0 None None Cyclin-dependent kinase 2
CMGC CDK7 CDK7_HUMAN 8R9AA 1.71 Inactive DFGin‑BLAminus in-in in-out nonTYR APEdihe_aaioi APEdist_iooi I74 Type1 10 - 311 0 None W132R,S164D,T170E Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 8P6VJ 1.9 Inactive DFGin‑BLAminus in-in in-out nonTYR APEdihe_aaioi APEdist_iiii I74 Type1 10 - 310 0 None None Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 7B5OJ 2.5 Active DFGin‑BLAminus in-in in-in nonTYR APEdihe_aaiii APEdist_iiii I74 Type1 10 - 311 0 None None Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 7B5QJ 2.5 Active DFGin‑BLAminus in-in in-in nonTYR APEdihe_aaiii APEdist_iiii I74 Type1 10 - 311 0 None None Cyclin-dependent kinase 7
CMGC CDK7 CDK7_HUMAN 9HJ0J 2.6 Inactive DFGin‑BLAminus in-out in-in nonTYR APEdihe_aaiii APEdist_iiii I74 Type1 12 - 310 0 None D97N Cyclin-dependent kinase 7

Ligand: I74 (Samuraciclib)

Total number of chains: 7
Active chains: 2
Total number of genes: 2
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLAminus 5 71.4% 7B5OJ
DFGin None 1 14.3% 8RU8A
None None 1 14.3% 5JQ5A
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
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Family Gene UniprotID PDB Resolution Activity Spatial-Dihedral Chelix-SaltBridge ActLoopNT-ActLoopCT APEtype APEdihe APEdist Ligand Ligand Type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism
CMGC CDK2 CDK2_HUMAN 8RU8A 1.51 Inactive DFGin‑None out-out none-out nonTYR APEdihe_aaiii APEdist_nnno I74 Type1 1 - 298 0 None I10L,T14Q,V64I,K88E,K89V,D92K,Q131N Cyclin-dependent kinase 2 Homo sapiens
CMGC CDK2 CDK2_HUMAN 5JQ5A 1.94 Inactive None‑None out-out out-out nonTYR APEdihe_aaioi APEdist_oooo I74 Type1 3 - 298 0 None None Cyclin-dependent kinase 2 Homo sapiens
CMGC CDK7 CDK7_HUMAN 8R9AA 1.71 Inactive DFGin‑BLAminus in-in in-out nonTYR APEdihe_aaioi APEdist_iooi I74 Type1 10 - 311 0 None W132R,S164D,T170E Cyclin-dependent kinase 7 Homo sapiens
CMGC CDK7 CDK7_HUMAN 8P6VJ 1.9 Inactive DFGin‑BLAminus in-in in-out nonTYR APEdihe_aaioi APEdist_iiii I74 Type1 10 - 310 0 None None Cyclin-dependent kinase 7 Homo sapiens
CMGC CDK7 CDK7_HUMAN 7B5OJ 2.5 Active DFGin‑BLAminus in-in in-in nonTYR APEdihe_aaiii APEdist_iiii I74 Type1 10 - 311 0 None None Cyclin-dependent kinase 7 Homo sapiens
CMGC CDK7 CDK7_HUMAN 7B5QJ 2.5 Active DFGin‑BLAminus in-in in-in nonTYR APEdihe_aaiii APEdist_iiii I74 Type1 10 - 311 0 None None Cyclin-dependent kinase 7 Homo sapiens
CMGC CDK7 CDK7_HUMAN 9HJ0J 2.6 Inactive DFGin‑BLAminus in-out in-in nonTYR APEdihe_aaiii APEdist_iiii I74 Type1 12 - 310 0 None D97N Cyclin-dependent kinase 7 Homo sapiens

Ligand: I74 (Samuraciclib)

Total number of chains: 0
Active chains: 0
Total number of genes: 0
Spatial label Dihedral label Number of Chains Percent Representative
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
Download database table as tsv Go to Advanced Page
Family Gene UniprotID PDB Resolution Activity Spatial-Dihedral Chelix-SaltBridge ActLoopNT-ActLoopCT APEtype APEdihe APEdist Ligand Ligand Type Residues in structure Unresolved residues in A-loop Phosphorylation Mutation Protein Organism