Receptor
PDB id Resolution Class Description Source Keywords
6PVC 1.96 Å NON-ENZYME: IMMUNE STRUCTURE OF HUMAN MAIT A-F7 TCR IN COMPLEX WITH HUMAN MR1-D 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
NA D:101;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
GOL D:102;
A:401;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ACT H:301;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
P1J A:402;
C:301;
 Valid;
Valid;
 none;
none;
 Kd = 172 uM
227.174 C8 H9 N3 O5 C1=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: P1J; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P1J 1 1
2 N18 0.673469 0.87931
3 ORO 0.431818 0.792453
Similar Ligands (3D)
Ligand no: 1; Ligand: P1J; Similar ligands found: 213
No: Ligand Similarity coefficient
1 7PJ 0.9294
2 NEO 0.9255
3 E9S 0.9221
4 HBI 0.9199
5 7AP 0.9184
6 3N0 0.9181
7 7PS 0.9155
8 G30 0.9152
9 H2B 0.9139
10 BIO 0.9133
11 8Y7 0.9132
12 0V7 0.9118
13 5AD 0.9112
14 IJ1 0.9111
15 3XH 0.9107
16 OA1 0.9069
17 JKK 0.9067
18 BSA 0.9057
19 XI7 0.9045
20 DBS 0.9038
21 AX4 0.9033
22 GHQ 0.9033
23 DTB 0.9025
24 0V8 0.9020
25 KF5 0.9016
26 AC2 0.9006
27 GO8 0.9001
28 ONZ 0.8999
29 3D3 0.8998
30 S8G 0.8989
31 HL6 0.8989
32 5LI 0.8985
33 ZEA 0.8977
34 92O 0.8974
35 H4B 0.8971
36 22T 0.8967
37 2QU 0.8955
38 GZV 0.8941
39 1HR 0.8940
40 SB9 0.8940
41 ASE 0.8938
42 BZM 0.8928
43 MUK 0.8926
44 4AU 0.8923
45 RDV 0.8921
46 PMM 0.8911
47 5PV 0.8909
48 IJ4 0.8906
49 TRP 0.8903
50 JWS 0.8898
51 ML1 0.8898
52 ZSP 0.8894
53 D8I 0.8891
54 5VU 0.8880
55 DX2 0.8878
56 C9M 0.8875
57 0J2 0.8871
58 IXG 0.8868
59 1XF 0.8868
60 MPP 0.8867
61 X2M 0.8866
62 N9M 0.8863
63 PIQ 0.8858
64 52F 0.8855
65 6L6 0.8854
66 MD6 0.8853
67 FER 0.8852
68 5TO 0.8840
69 JXT 0.8838
70 P93 0.8835
71 6C8 0.8834
72 D1G 0.8826
73 OAQ 0.8825
74 D8Q 0.8824
75 0J4 0.8823
76 S8P 0.8819
77 JTY 0.8819
78 EX7 0.8817
79 1Q1 0.8813
80 JOV 0.8813
81 NPX 0.8810
82 AP6 0.8806
83 NPS 0.8804
84 EV2 0.8799
85 2QV 0.8798
86 FY8 0.8796
87 0J5 0.8796
88 6C9 0.8795
89 27K 0.8795
90 S7D 0.8793
91 6Q3 0.8793
92 AMR 0.8790
93 SYE 0.8789
94 BTN 0.8789
95 B61 0.8789
96 II4 0.8785
97 GOE 0.8785
98 ZEZ 0.8781
99 KMY 0.8780
100 5F8 0.8780
101 JYE 0.8780
102 0QA 0.8777
103 PE2 0.8770
104 8YH 0.8769
105 EQA 0.8765
106 Q4G 0.8763
107 Z25 0.8763
108 RSV 0.8762
109 KLV 0.8756
110 D2G 0.8755
111 MKN 0.8753
112 D9Z 0.8750
113 5NN 0.8748
114 Q0K 0.8745
115 5QT 0.8743
116 GJW 0.8734
117 5B2 0.8729
118 KCH 0.8727
119 1XS 0.8727
120 M83 0.8726
121 0ON 0.8724
122 TCR 0.8723
123 CG 0.8722
124 SQM 0.8720
125 MFZ 0.8720
126 IQQ 0.8718
127 RB7 0.8718
128 ITW 0.8716
129 2PK 0.8715
130 T1N 0.8712
131 8M5 0.8710
132 AUG 0.8708
133 6C5 0.8705
134 EAE 0.8702
135 7MX 0.8701
136 ZE7 0.8699
137 D53 0.8697
138 EAJ 0.8697
139 D3G 0.8696
140 RAY 0.8695
141 5V7 0.8694
142 3D8 0.8693
143 3SU 0.8692
144 HHS 0.8685
145 CHQ 0.8680
146 B5A 0.8680
147 JXQ 0.8678
148 1AJ 0.8676
149 6N4 0.8674
150 QUB 0.8674
151 PZX 0.8670
152 L5D 0.8668
153 KP2 0.8664
154 AUE 0.8663
155 4Z9 0.8662
156 TCW 0.8662
157 0SY 0.8662
158 2K8 0.8661
159 CX6 0.8658
160 IQW 0.8658
161 7HV 0.8657
162 PW5 0.8654
163 NIR 0.8651
164 L1T 0.8649
165 ZYQ 0.8647
166 6C4 0.8644
167 4NR 0.8643
168 IOP 0.8642
169 AVA 0.8636
170 7KE 0.8634
171 A6Z 0.8633
172 JF5 0.8631
173 DBE 0.8628
174 2P3 0.8627
175 NRG 0.8625
176 XEV 0.8622
177 4Z1 0.8621
178 GJK 0.8621
179 EYY 0.8618
180 1ZC 0.8618
181 WA2 0.8616
182 AUV 0.8616
183 2PV 0.8613
184 4FE 0.8610
185 OCZ 0.8610
186 6MW 0.8606
187 47V 0.8602
188 JMG 0.8599
189 ALE 0.8597
190 SX2 0.8596
191 H4E 0.8595
192 X0T 0.8590
193 C9E 0.8588
194 GNR 0.8587
195 2UD 0.8584
196 PH2 0.8582
197 AH9 0.8581
198 M78 0.8579
199 7ZL 0.8578
200 0OM 0.8576
201 0LO 0.8576
202 ELH 0.8572
203 0FR 0.8568
204 9RM 0.8565
205 36M 0.8563
206 QIV 0.8563
207 9UL 0.8561
208 DT7 0.8560
209 PUE 0.8555
210 5FL 0.8543
211 ZYV 0.8523
212 55D 0.8512
213 M3F 0.8511
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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