Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1VY C:301;
A:301;
 Valid;
Valid;
 none;
none;
 Kd = 1.65 uM
328.278 C12 H16 N4 O7 CC1=C...
GOL B:602;
B:601;
E:301;
 Invalid;
Invalid;
Invalid;
 none;
none;
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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6PVD Kd = 200 uM N18 C9 H11 N3 O5 COC(=O)CCN....
2 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
3 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
4 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
5 6PVC Kd = 172 uM P1J C8 H9 N3 O5 C1=C(NC(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6PVD Kd = 200 uM N18 C9 H11 N3 O5 COC(=O)CCN....
2 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
3 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
4 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
5 6PVC Kd = 172 uM P1J C8 H9 N3 O5 C1=C(NC(=O....
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
5 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
9 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
10 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
11 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
17 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
18 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
19 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
20 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
21 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
22 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
23 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
24 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
25 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
27 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
28 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
29 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
31 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
32 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
33 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
34 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
37 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
38 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
39 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
40 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
41 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
42 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
43 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
44 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
45 6PVD Kd = 200 uM N18 C9 H11 N3 O5 COC(=O)CCN....
46 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
47 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
48 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
49 6PVC Kd = 172 uM P1J C8 H9 N3 O5 C1=C(NC(=O....
50 6RPB - SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: 1VY; Similar ligands found: 19
No: Ligand Similarity coefficient
1 RDL 0.9727
2 Y18 0.9088
3 NE8 0.8940
4 CRZ 0.8879
5 APQ 0.8878
6 BHB 0.8852
7 YEX 0.8830
8 VAR 0.8807
9 FO1 0.8731
10 LLG 0.8726
11 2T4 0.8717
12 AIQ 0.8714
13 TQ1 0.8674
14 X8E 0.8631
15 6J7 0.8627
16 32V 0.8596
17 0H5 0.8557
18 R4E 0.8530
19 Q5M 0.8524
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 32 residues
No: Leader PDB Ligand Sequence Similarity
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