Receptor
PDB id Resolution Class Description Source Keywords
6PVD 2.14 Å NON-ENZYME: IMMUNE STRUCTURE OF HUMAN MAIT A-F7 TCR IN COMPLEX WITH HUMAN MR1-N HOMO SAPIENS IMMUNE SYSTEM MAIT MR1
Ref.: LIGAND-DEPENDENT DOWNREGULATION OF MR1 CELL SURFACE EXPRESSION. PROC.NATL.ACAD.SCI.USA V. 117 10465 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:302;
A:303;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA E:301;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
ACT H:301;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
N18 A:301;
C:301;
 Valid;
Valid;
 none;
none;
 Kd = 200 uM
241.201 C9 H11 N3 O5 COC(=...
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: N18; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 N18 1 1
2 P1J 0.673469 0.87931
Similar Ligands (3D)
Ligand no: 1; Ligand: N18; Similar ligands found: 114
No: Ligand Similarity coefficient
1 7PS 0.9233
2 0QA 0.9170
3 HBI 0.9159
4 GJW 0.9147
5 IXG 0.9120
6 HPK 0.9054
7 7PJ 0.9051
8 G30 0.9042
9 8Y7 0.8988
10 BZM 0.8980
11 BSA 0.8971
12 PMM 0.8964
13 HPX 0.8952
14 RAY 0.8950
15 D9Q 0.8941
16 22T 0.8937
17 JYE 0.8929
18 BC3 0.8929
19 AX4 0.8913
20 MPU 0.8907
21 PZX 0.8902
22 HL6 0.8879
23 0XR 0.8879
24 2QU 0.8874
25 P93 0.8872
26 BIO 0.8870
27 1Q4 0.8869
28 DBS 0.8868
29 0HY 0.8867
30 7AP 0.8867
31 25K 0.8866
32 AP6 0.8860
33 GHQ 0.8858
34 EX7 0.8855
35 0J2 0.8855
36 AC2 0.8847
37 0V7 0.8843
38 IJ1 0.8826
39 EYY 0.8815
40 SZA 0.8806
41 0OM 0.8805
42 E9S 0.8800
43 H4B 0.8800
44 4P9 0.8786
45 D1G 0.8776
46 Z25 0.8773
47 5AD 0.8773
48 C0V 0.8766
49 2QV 0.8760
50 DX2 0.8756
51 IJ4 0.8750
52 ZYV 0.8739
53 6C5 0.8737
54 5HG 0.8724
55 D2G 0.8720
56 D64 0.8720
57 27K 0.8709
58 RDV 0.8707
59 OQR 0.8706
60 A06 0.8705
61 KF5 0.8705
62 D8I 0.8704
63 PE2 0.8702
64 1XS 0.8701
65 Q0K 0.8699
66 ZEA 0.8695
67 8CC 0.8694
68 XI7 0.8693
69 5QT 0.8684
70 ML1 0.8684
71 OAQ 0.8683
72 ALJ 0.8683
73 0V8 0.8679
74 H2B 0.8675
75 ASE 0.8667
76 5NN 0.8662
77 ONZ 0.8656
78 BTN 0.8650
79 PIQ 0.8645
80 B5A 0.8645
81 6C9 0.8639
82 CG 0.8638
83 KWV 0.8633
84 KWD 0.8632
85 DE7 0.8630
86 272 0.8629
87 F5N 0.8628
88 MPP 0.8625
89 GOE 0.8625
90 NFZ 0.8620
91 88X 0.8609
92 5TO 0.8606
93 M9K 0.8605
94 52F 0.8604
95 GNR 0.8600
96 EMU 0.8595
97 47V 0.8594
98 6C4 0.8593
99 ZE7 0.8592
100 1AJ 0.8589
101 3XH 0.8587
102 M3W 0.8578
103 B61 0.8574
104 0MB 0.8573
105 TCW 0.8573
106 5VU 0.8568
107 E9L 0.8568
108 C9M 0.8568
109 IQW 0.8557
110 5PV 0.8550
111 Q7U 0.8548
112 CDJ 0.8536
113 4NR 0.8529
114 BJ4 0.8516
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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