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Receptor
PDB id Resolution Class Description Source Keywords
4Q3F 1.8 Å EC: 4.1.1.84 HUMAN D-DT COMPLEXED WITH TARTRATE HOMO SAPIENS TAUTOMERASE CD74 LYASE
Ref.: TARGETING DISTINCT TAUTOMERASE SITES OF D-DT AND MI SINGLE MOLECULE FOR INHIBITION OF NEUTROPHIL LUNG RECRUITMENT. FASEB J. V. 28 4961 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:201;
B:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6C5F 1.4 Å EC: 4.1.1.84 HUMAN D-DOPACHROME TAUTOMERASE (D-DT)/ MACROPHAGE MIGRATION FACTOR 2 (MIF2) COMPLEXED WITH THE SELECTIVE INHIBITOR 4-CP HOMO SAPIENS SELECTIVE INHIBITOR CYTOKINE
Ref.: STRUCTURAL PLASTICITY IN THE C-TERMINAL REGION OF M MIGRATION INHIBITORY FACTOR-2 IS ASSOCIATED WITH AN FIT MECHANISM FOR A SELECTIVE INHIBITOR. BIOCHEMISTRY V. 57 3599 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
2 6C5F Ki = 33 uM 7L9 C14 H9 N O6 c1cc(cc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
2 6C5F Ki = 33 uM 7L9 C14 H9 N O6 c1cc(cc(c1....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LJT ic50 = 7 uM HDI C12 H13 N O4 COC(=O)C[C....
2 3L5R ic50 = 38 nM 47X C15 H10 O5 c1cc(c(cc1....
3 5J7Q Ki = 26.6 uM 6H2 C13 H10 N2 O2 c1ccn2cc(n....
4 5HVT Kd = 0.055 uM NVS C15 H13 N O4 COc1ccc(cc....
5 5B4O - 6DQ C13 H8 N2 O S c1ccc2c(c1....
6 1GCZ Ki = 7.4 uM YZ9 C12 H10 O5 CCOC(=O)C1....
7 3L5P - 428 C9 H11 N3 O CC(C)c1cn2....
8 5HVS Kd = 0.071 uM 65V C24 H15 F N4 O4 c1cc(cc(c1....
9 6B1C Ki = 0.075 uM C9J C17 H12 F N5 O2 CN1C=Cc2cc....
10 3L5T - 956 C20 H18 N4 O2 S CN1c2ccccc....
11 3IJJ - EN1 C9 H8 O4 c1cc(ccc1/....
12 6CBG Ki = 113 uM EWG C10 H8 N2 O2 c1cc(cc(c1....
13 4K9G - 1Q1 C12 H12 F N O3 CC(=O)C[C@....
14 3IJG Kd = 54 uM AVR C13 H17 N3 O C[C@H](C(=....
15 4WRB Ki = 0.65 uM 3TW C20 H18 N4 O3 COCCOc1ccc....
16 1CA7 - ENO C9 H8 O4 c1cc(ccc1C....
17 2OOH ic50 = 1.3 uM OX3 C14 H17 N O3 c1cc(ccc1C....
18 2OOZ ic50 = 7 uM OX5 C13 H17 N O3 CC(C)(C)CC....
19 3DJI - 3E1 C16 H16 N2 O4 CC(=O)Nc1c....
20 6CBF Ki = 6.8 uM EWD C16 H12 N2 O3 c1ccc(cc1)....
21 3L5U - ZEC C7 H6 N2 O3 S2 c1cc2c(cc1....
22 6CB5 Ki = 4.3 uM EV7 C20 H14 N2 O3 c1ccc2cc(c....
23 6B1K Ki = 0.363 uM C9G C17 H13 N5 O2 CN1C=Cc2cc....
24 3L5S - 88X C15 H13 N3 O2 CCC1=CC(=O....
25 6CBH Ki = 0.51 uM EWJ C20 H13 F N2 O3 c1ccc2cc(c....
26 3U18 ic50 = 0.81 uM Y0X C34 H28 N6 O16 S4 COc1c(ccc(....
27 6B2C Ki = 0.09 uM C9Y C18 H12 F N5 O4 c1cc(c(cc1....
28 4Q3F - TLA C4 H6 O6 [C@@H]([C@....
29 6C5F Ki = 33 uM 7L9 C14 H9 N O6 c1cc(cc(c1....
30 3RF5 Ki = 2.37 uM FUZ C12 H11 N O3 c1ccc(c(c1....
31 3RF4 Ki = 0.56 uM FUN C12 H11 Cl N2 O5 S c1cc(oc1)C....
32 1MFI Ki = 2.6 uM FHC C9 H6 F O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6C5F; Ligand: 7L9; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 6c5f.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 1GYY FHC None
3 1KGI T4A None
4 3NCQ ATP None
5 5M67 NAD None
6 2VDF OCT None
7 2J9C ATP None
8 5M67 3D1 None
9 4RYV ZEA None
10 1V3S ATP None
11 5NWD 9C8 None
12 3I3X U22 None
13 2J9D ADP None
14 1VKF CIT None
15 1HDR NAD None
16 3BL6 FMC None
17 4BUY F37 None
18 3QXV MTX None
19 5KK4 44E None
20 5H2U 1N1 None
21 4PIO AVI None
22 4CQE CQE None
23 3DJF BC3 None
24 5LD5 NAD None
25 2J9D AMP None
26 3LF0 ATP None
27 4QAC KK3 None
28 1KZN CBN 1.7094
29 5IFK HPA 1.7094
30 1JIF CU BLM 1.7094
31 4PJT 2YQ 2.5641
32 1VB3 KPA 2.5641
33 1OMO NAD 2.5641
34 4IEN GDP 2.5641
35 4K4D HFQ 2.5641
36 6GNO XDI 2.5641
37 4GV4 MEJ 3.08123
38 3TCT 3MI 3.4188
39 5AYT L6Y 3.4188
40 5MW4 5JU 3.4188
41 4O9S 2RY 3.4188
42 5BW4 SAM 3.4188
43 2B3D FAD 3.4188
44 1RJW ETF 4.2735
45 1G2O IMH 4.2735
46 4RF7 ARG 4.2735
47 1LTH NAD 4.2735
48 5LYH 7B8 4.2735
49 1ZGA SAH 4.2735
50 1KYQ NAD 4.2735
51 1IYE PGU 4.2735
52 1HDG NAD 4.2735
53 5K3W PLP 4.2735
54 2PNC CLU 5.12821
55 4UUG PXG 5.12821
56 4TXJ THM 5.12821
57 5WS9 AMP 5.12821
58 2QBU SAH 5.12821
59 5ETJ IM5 5.98291
60 4BG4 ADP 5.98291
61 3LGS ADE 5.98291
62 3LGS SAH 5.98291
63 3CBC DBS 5.98291
64 2A0W DIH 5.98291
65 2VYN NAD 5.98291
66 4YBN FAD 6.25
67 1G8K MGD 6.83761
68 6F3M NAD 6.83761
69 1GR0 NAD 6.83761
70 1KYZ SAH 6.83761
71 3H8V ATP 6.83761
72 3Q9O NAD 6.83761
73 1XTP SAI 6.83761
74 4Z9D NAD 6.83761
75 3PP0 03Q 6.83761
76 2A8Y MTA 6.83761
77 2P4S DIH 6.83761
78 3KJD 78P 6.83761
79 1VRP IOM 7.69231
80 1LSH PLD 7.69231
81 3TAY MN0 7.69231
82 5JNN 6LM 7.69231
83 4CE5 PDG 7.69231
84 4L2I NAD 7.69231
85 4L2I FAD 7.69231
86 5YRV 5AD 7.69231
87 4ZGS NAD 7.69231
88 1QD1 FON 7.69231
89 6CC0 EWM 7.69231
90 4L8V NAP 7.69231
91 5MDH NAD 7.69231
92 5AGR A52 7.69231
93 2AZC 3TL 8.08081
94 4XIZ LPP 8.54701
95 3B82 NAD 8.54701
96 2G30 ALA ALA PHE 8.54701
97 5HW4 SAM 8.54701
98 3ESS 18N 8.54701
99 1C3X 8IG 8.54701
100 5LY1 PPI 9.40171
101 5TV6 PML 9.40171
102 5NIU 8YZ 9.40171
103 5N2D 8J8 9.40171
104 2ADA HPR 9.40171
105 4BMX ADE 9.40171
106 2IV2 2MD 9.40171
107 1V8B NAD 10.2564
108 4USI ATP 10.2564
109 4RSL FAD 10.2564
110 1L1E SAH 10.2564
111 3OND ADN 11.1111
112 3OND NAD 11.1111
113 1ZOS MTM 11.1111
114 5O3Q CMP 11.9658
115 5F7N NAG GAL FUC FUC A2G 12.8205
116 5F7Y GLC GAL NAG GAL FUC A2G 12.8205
117 4ZH7 FUC GAL NAG GAL FUC 12.8205
118 4B2Z P5S 12.8205
119 1V7C HEY 12.8205
120 3ZF8 GDP 12.8205
121 1O94 AMP 13.6752
122 5KVS NAP 13.6752
123 3DAA PDD 13.6752
124 1U6R IOM 13.6752
125 5KVS 6XR 13.6752
126 3QPB URA 14.5299
127 5LHT TIH 14.5299
128 5UKL SIX 16.129
129 3VRY B43 17.094
130 4MOB ADP 17.9487
131 2IU8 PLM 18.8034
132 3KVY URA 18.8034
133 5A89 FMN 19.6581
134 5A89 ADP 19.6581
135 5G48 1FL 19.6581
136 6H39 FGY 20.5128
137 3L4S NAD 23.9316
138 5F7J ADE 24.7863
139 2RCU BUJ 29.9145
Pocket No.: 2; Query (leader) PDB : 6C5F; Ligand: 7L9; 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: 6c5f.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6C5F; Ligand: 7L9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6c5f.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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