Receptor
PDB id Resolution Class Description Source Keywords
4LCW 2.4 Å NON-ENZYME: IMMUNE THE STRUCTURE OF HUMAN MAIT TCR IN COMPLEX WITH MR1-K43A-RL- HOMO SAPIENS MHC CLASS I-RELATED PROTEIN MAIT T CELL RECEPTOR VITAMIN BMETABOLITES MEMBRANE PROTEIN-IMMUNE SYSTEM COMPLEX
Ref.: ANTIGEN-LOADED MR1 TETRAMERS DEFINE T CELL RECEPTOR HETEROGENEITY IN MUCOSAL-ASSOCIATED INVARIANT T CEL J.EXP.MED. V. 210 2305 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1VY C:301;
A:302;
Valid;
Valid;
none;
none;
submit data
328.278 C12 H16 N4 O7 CC1=C...
GOL A:301;
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
4L4V 1.9 Å NON-ENZYME: IMMUNE STRUCTURE OF HUMAN MAIT TCR IN COMPLEX WITH HUMAN MR1-RL-6-M HOMO SAPIENS MHC CLASS I-RELATED PROTEIN MAIT TCR IMMUNE SYSTEM VITAMIMETABOLITES MEMBRANE PROTEIN-IMMUNE SYSTEM COMPLEX
Ref.: RECOGNITION OF VITAMIN B METABOLITES BY MUCOSAL-ASS INVARIANT T CELLS. NAT COMMUN V. 4 2142 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
2 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
3 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
2 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
3 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
9 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
10 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
11 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
12 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
17 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
18 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
19 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
20 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
21 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
22 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
23 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
24 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
25 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
26 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
27 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
29 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
30 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
31 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
32 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
33 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
34 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
35 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
36 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
37 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
38 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
39 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
40 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
41 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
42 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
43 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
44 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1VY; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 1VY 1 1
2 DLZ 0.698413 0.955882
3 RLP 0.586667 0.927536
4 RBF 0.525641 0.871429
5 RS3 0.488095 0.824324
6 FMN 0.406593 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L4V; Ligand: 1VY; 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: 4l4v.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L4V; Ligand: 1VY; 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: 4l4v.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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