Receptor
PDB id Resolution Class Description Source Keywords
6J0G 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A3 MU COMPLEX WITH HMBPP HOMO SAPIENS BUTYROPHILIN SIGNALING PROTEIN
Ref.: A STRUCTURAL CHANGE IN BUTYROPHILIN UPON PHOSPHOANT BINDING UNDERLIES PHOSPHOANTIGEN-MEDIATED V GAMMA 9 T CELL ACTIVATION. IMMUNITY V. 50 1043 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H6P A:501;
D:501;
C:501;
B:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 2.3 uM
262.092 C5 H12 O8 P2 C/C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6J0G 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A3 MU COMPLEX WITH HMBPP HOMO SAPIENS BUTYROPHILIN SIGNALING PROTEIN
Ref.: A STRUCTURAL CHANGE IN BUTYROPHILIN UPON PHOSPHOANT BINDING UNDERLIES PHOSPHOANTIGEN-MEDIATED V GAMMA 9 T CELL ACTIVATION. IMMUNITY V. 50 1043 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6J0K - H6P C5 H12 O8 P2 C/C(=CCO[P....
2 6J0G Kd = 2.3 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
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: H6P; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 H6P 1 1
2 DMA 0.684211 0.815789
3 10E 0.682927 0.878049
4 10G 0.682927 0.972973
5 10D 0.682927 0.894737
6 GPP 0.595745 0.804878
7 GRG 0.54902 0.785714
8 FPP 0.54902 0.785714
9 ZTP 0.54902 0.767442
10 VTP 0.54902 0.767442
11 OTP 0.54902 0.767442
12 FDF 0.527273 0.790698
13 FFF 0.440678 0.733333
14 0CN 0.422222 0.756757
15 A4S 0.41791 0.705882
16 2JA 0.416667 0.878049
17 4LR 0.414634 0.736842
18 P22 0.4 0.72973
Similar Ligands (3D)
Ligand no: 1; Ligand: H6P; Similar ligands found: 34
No: Ligand Similarity coefficient
1 0CH 0.9440
2 IPE 0.9440
3 0O3 0.9431
4 0JX 0.9407
5 0K2 0.9395
6 IPR 0.9393
7 43Q 0.9360
8 2E6 0.9340
9 2E4 0.9321
10 0CJ 0.9320
11 2E7 0.9240
12 2E5 0.9230
13 EIP 0.9229
14 DST 0.9227
15 CDI 0.9132
16 IS3 0.9110
17 6FR 0.9059
18 DED 0.9010
19 0CM 0.9001
20 PMV 0.8996
21 P25 0.8894
22 3CX 0.8849
23 BHI 0.8778
24 PUW 0.8775
25 XOG 0.8774
26 BOW 0.8693
27 RGP 0.8678
28 9BZ 0.8655
29 BGT 0.8647
30 49P 0.8640
31 HPK 0.8597
32 PAN 0.8585
33 DG2 0.8550
34 CH5 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6J0G; Ligand: H6P; 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: 6j0g.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6J0G; Ligand: H6P; 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: 6j0g.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6J0G; Ligand: H6P; 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: 6j0g.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6J0G; Ligand: H6P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6j0g.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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