Receptor
PDB id Resolution Class Description Source Keywords
2WEL 1.9 Å EC: 2.7.11.17 CRYSTAL STRUCTURE OF SU6656-BOUND CALCIUM/CALMODULIN-DEPENDE KINASE II DELTA IN COMPLEX WITH CALMODULIN HOMO SAPIENS CELLULAR DIFFERENTIATION SERINE/THREONINE-PROTEIN KINASE PHOSPHOPROTEIN CALMODULIN-BINDING CALMODULIN BINDING KINTRANSFERASE ATP-BINDING NUCLEOTIDE-BINDING VASCULAR SMOOMUSCLE SERINE-THREONINE KINASE
Ref.: STRUCTURE OF THE CAMKIIDELTA/CALMODULIN COMPLEX REV MOLECULAR MECHANISM OF CAMKII KINASE ACTIVATION. PLOS BIOL. V. 8 426 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA D:600;
D:601;
D:602;
D:603;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:700;
A:701;
A:702;
A:703;
A:704;
A:705;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
K88 A:600;
Valid;
none;
submit data
371.453 C19 H21 N3 O3 S CN(C)...
PO4 A:706;
A:707;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WEL 1.9 Å EC: 2.7.11.17 CRYSTAL STRUCTURE OF SU6656-BOUND CALCIUM/CALMODULIN-DEPENDE KINASE II DELTA IN COMPLEX WITH CALMODULIN HOMO SAPIENS CELLULAR DIFFERENTIATION SERINE/THREONINE-PROTEIN KINASE PHOSPHOPROTEIN CALMODULIN-BINDING CALMODULIN BINDING KINTRANSFERASE ATP-BINDING NUCLEOTIDE-BINDING VASCULAR SMOOMUSCLE SERINE-THREONINE KINASE
Ref.: STRUCTURE OF THE CAMKIIDELTA/CALMODULIN COMPLEX REV MOLECULAR MECHANISM OF CAMKII KINASE ACTIVATION. PLOS BIOL. V. 8 426 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2WEL - K88 C19 H21 N3 O3 S CN(C)S(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WEL - K88 C19 H21 N3 O3 S CN(C)S(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WEL - K88 C19 H21 N3 O3 S CN(C)S(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: K88; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 K88 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: K88; Similar ligands found: 2
No: Ligand Similarity coefficient
1 INR 0.8976
2 785 0.8573
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WEL; Ligand: K88; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 2wel.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4CLI 5P8 29.3578
2 5EOB 5QQ 29.4671
3 6LUB EUX 31.4985
4 6NSP L0P 32.6599
5 6X3N 5WE 33.5793
6 6X3N ULV 33.5793
7 5NKB 8ZT 33.9869
8 5UR1 YY9 34.4051
9 4RFM 3P6 36.0902
10 1O9U ADZ 37.3089
11 2JLD AG1 38.8379
12 1OUK 084 40.367
13 4YZC STU 40.6728
14 4YZC STU 40.6728
15 3E8N ATP 40.6728
16 3E8N VRA 40.6728
17 3E8N ATP 40.6728
18 3E8N VRA 40.6728
19 5BVE 4VG 42.8135
20 2BPM 529 43.6893
21 2BPM 529 43.6893
22 5DEY 59T 46.8013
23 3DAK ANP 48.2759
24 4KS7 7KC 50
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