Receptor
PDB id Resolution Class Description Source Keywords
4NQD 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF TCR-MR1 TERNARY COMPLEX AND NON-COVALEN 5-(2-OXOPROPYLIDENEAMINO)-6-D-RIBITYLAMINOURACIL HOMO SAPIENS IMMUNE COMPLEX MR1 T-CELL RECEPTOR IG-DOMAIN PROTEIN BINSCHIFF BASE MEMBRANE IMMUNE SYSTEM
Ref.: T-CELL ACTIVATION BY TRANSITORY NEO-ANTIGENS DERIVE DISTINCT MICROBIAL PATHWAYS. NATURE V. 509 361 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2LJ A:301;
C:301;
Valid;
Valid;
none;
none;
submit data
330.294 C12 H18 N4 O7 CC(=O...
GOL D: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 199 families.
1 4NQD - 2LJ C12 H18 N4 O7 CC(=O)/C=N....
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 65 families.
1 4NQD - 2LJ C12 H18 N4 O7 CC(=O)/C=N....
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 (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 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 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
22 4NQD - 2LJ C12 H18 N4 O7 CC(=O)/C=N....
23 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
24 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
25 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
27 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
29 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
31 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
32 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
33 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
34 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
37 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
38 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
39 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
40 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
41 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2LJ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2LJ 1 1
2 LMZ 0.625 0.893939
3 INI 0.452055 0.819444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L4V; Ligand: 1VY; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 4l4v.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WOE ADP 0.003681 0.44551 11.1111
2 1ZB6 DIN 0.01358 0.40332 12.1212
3 4XMF HSM 0.006655 0.40424 16.8478
4 3FW4 CAQ 0.007939 0.40969 17.4157
Pocket No.: 2; Query (leader) PDB : 4L4V; Ligand: 1VY; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 4l4v.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFV 242 0.01138 0.41757 5.30612
2 4USF 6UI 0.01204 0.40337 7.07071
3 1KGI T4A 0.01225 0.40302 7.08661
4 5IXH OTP 0.02794 0.40543 9.31677
5 2CM4 RCL 0.0115 0.40104 9.33333
6 3EM0 CHD 0.0223 0.41115 10.1449
7 1ZB6 GST 0.009102 0.41615 12.1212
8 5F6U 5VK 0.003132 0.44581 14.1414
9 4RYV ZEA 0.01045 0.40704 15.4839
10 3GC8 B45 0.0123 0.40136 16.3265
11 1LSH PLD 0.01086 0.41253 23.2323
12 4MNS 2AX 0.01724 0.42004 24.2424
13 3MTX PGT 0.01426 0.40943 27.2727
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