Receptor
PDB id Resolution Class Description Source Keywords
4K55 1.91 Å NON-ENZYME: OTHER STRUCTURE OF THE EXTRACELLULAR DOMAIN OF BUTYROPHILIN BTN3A1 COMPLEX WITH (E)-4-HYDROXY-3-METHYL-BUT-2-ENYL PYROPHOSPHAT HOMO SAPIENS IMMUNOGLOBULIN SUPERFAMILY SIGNALING PROTEIN
Ref.: BUTYROPHILIN 3A1 BINDS PHOSPHORYLATED ANTIGENS AND STIMULATES HUMAN GAMMA DELTA T CELLS. NAT.IMMUNOL. V. 14 908 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H6P A:201;
Valid;
none;
Kd = 3.06 uM
262.092 C5 H12 O8 P2 C/C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K55 1.91 Å NON-ENZYME: OTHER STRUCTURE OF THE EXTRACELLULAR DOMAIN OF BUTYROPHILIN BTN3A1 COMPLEX WITH (E)-4-HYDROXY-3-METHYL-BUT-2-ENYL PYROPHOSPHAT HOMO SAPIENS IMMUNOGLOBULIN SUPERFAMILY SIGNALING PROTEIN
Ref.: BUTYROPHILIN 3A1 BINDS PHOSPHORYLATED ANTIGENS AND STIMULATES HUMAN GAMMA DELTA T CELLS. NAT.IMMUNOL. V. 14 908 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4JKW Kd = 69.9 uM IPE C5 H12 O7 P2 CC(=C)CCO[....
2 4K55 Kd = 3.06 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4JKW Kd = 69.9 uM IPE C5 H12 O7 P2 CC(=C)CCO[....
2 4K55 Kd = 3.06 uM H6P C5 H12 O8 P2 C/C(=CCO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4JKW Kd = 69.9 uM IPE C5 H12 O7 P2 CC(=C)CCO[....
2 4K55 Kd = 3.06 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 : 4K55; Ligand: H6P; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4k55.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1QY1 PRZ 8.87097
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