Receptor
PDB id Resolution Class Description Source Keywords
4N7U 1.46 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 IN WITH CHDMAPP HOMO SAPIENS BUTYROPHILIN CD277 PHOSPHOANTIGEN B30.2 PRY/SPRY SIGNALPROTEIN
Ref.: THE INTRACELLULAR B30.2 DOMAIN OF BUTYROPHILIN 3A1 PHOSPHOANTIGENS TO MEDIATE ACTIVATION OF HUMAN V GA DELTA 2 T CELLS. IMMUNITY V. 40 490 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2JA A:501;
 Valid;
 none;
 Kd = 0.51 uM
260.119 C6 H14 O7 P2 C/C(=...
GOL A:502;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N7U 1.46 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 IN WITH CHDMAPP HOMO SAPIENS BUTYROPHILIN CD277 PHOSPHOANTIGEN B30.2 PRY/SPRY SIGNALPROTEIN
Ref.: THE INTRACELLULAR B30.2 DOMAIN OF BUTYROPHILIN 3A1 PHOSPHOANTIGENS TO MEDIATE ACTIVATION OF HUMAN V GA DELTA 2 T CELLS. IMMUNITY V. 40 490 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5ZXK Kd = 3.3 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
2 5LYK - FLC C6 H5 O7 C(C(=O)[O-....
3 5LYG - MLI C3 H2 O4 C(C(=O)[O-....
4 4N7U Kd = 0.51 uM 2JA C6 H14 O7 P2 C/C(=CCCP(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5ZXK Kd = 3.3 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
2 5LYK - FLC C6 H5 O7 C(C(=O)[O-....
3 5LYG - MLI C3 H2 O4 C(C(=O)[O-....
4 4N7U Kd = 0.51 uM 2JA C6 H14 O7 P2 C/C(=CCCP(....
5 6J0K - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 6J0G Kd = 2.3 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5ZXK Kd = 3.3 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
2 5LYK - FLC C6 H5 O7 C(C(=O)[O-....
3 5LYG - MLI C3 H2 O4 C(C(=O)[O-....
4 4N7U Kd = 0.51 uM 2JA C6 H14 O7 P2 C/C(=CCCP(....
5 6J0K - H6P C5 H12 O8 P2 C/C(=CCO[P....
6 6J0G Kd = 2.3 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2JA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2JA 1 1
2 H6P 0.416667 0.878049
Similar Ligands (3D)
Ligand no: 1; Ligand: 2JA; Similar ligands found: 17
No: Ligand Similarity coefficient
1 DST 0.9477
2 IPE 0.9339
3 DED 0.9321
4 IPR 0.9299
5 DMA 0.9289
6 10G 0.9183
7 EIP 0.9156
8 PMV 0.9044
9 0CH 0.8928
10 IS3 0.8927
11 P25 0.8855
12 ISY 0.8823
13 3CX 0.8786
14 BHI 0.8766
15 6FR 0.8719
16 VFJ 0.8708
17 CCW 0.8655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N7U; Ligand: 2JA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4n7u.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4N7U; Ligand: 2JA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4n7u.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4N7U; Ligand: 2JA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4n7u.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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