Receptor
PDB id Resolution Class Description Source Keywords
5VM0 1.79 Å NON-ENZYME: OTHER THE HAPTEN TRICLOCARBAN BOUND TO THE SINGLE DOMAIN CAMELID N VHH T9 LAMA GLAMA NANOBODY TRICLOCARBAN UNKNOWN FUNCTION
Ref.: STRUCTURE AND SPECIFICITY OF SEVERAL TRICLOCARBAN-B SINGLE DOMAIN CAMELID ANTIBODY FRAGMENTS. J. MOL. RECOGNIT. V. 32 E2755 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:202;
B:201;
A:201;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
9EG A:202;
B:203;
Valid;
Valid;
none;
none;
Kd = 1.6 nM
315.582 C13 H9 Cl3 N2 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VM0 1.79 Å NON-ENZYME: OTHER THE HAPTEN TRICLOCARBAN BOUND TO THE SINGLE DOMAIN CAMELID N VHH T9 LAMA GLAMA NANOBODY TRICLOCARBAN UNKNOWN FUNCTION
Ref.: STRUCTURE AND SPECIFICITY OF SEVERAL TRICLOCARBAN-B SINGLE DOMAIN CAMELID ANTIBODY FRAGMENTS. J. MOL. RECOGNIT. V. 32 E2755 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5VM0 Kd = 1.6 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 1QD0 - RR6 C35 H25 N9 O22 S6 c1cc(c(cc1....
2 6ITP Kd = 22.4 uM HCY C21 H30 O5 C[C@]12CCC....
3 6ITQ Kd = 20.5 uM HCY C21 H30 O5 C[C@]12CCC....
4 5VM0 Kd = 1.6 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
5 3QXT Kd = 6700 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
6 3QXV Kd = 5 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 2X6M - GLY TYR GLN ASP TYR GLU PRO GLU ALA n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 1QD0 - RR6 C35 H25 N9 O22 S6 c1cc(c(cc1....
2 6ITP Kd = 22.4 uM HCY C21 H30 O5 C[C@]12CCC....
3 6ITQ Kd = 20.5 uM HCY C21 H30 O5 C[C@]12CCC....
4 1I3U - RR1 C19 H16 N8 O10 S3 c1ccc(c(c1....
5 5VM6 ic50 = 78 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
6 5VM0 Kd = 1.6 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
7 3LN9 - FLC C6 H5 O7 C(C(=O)[O-....
8 3QXT Kd = 6700 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
9 3QXV Kd = 5 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 2X6M - GLY TYR GLN ASP TYR GLU PRO GLU ALA n/a n/a
11 5VL2 Kd = 3.77 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9EG; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9EG 1 1
2 68Q 0.527273 0.810811
3 GP6 0.510204 0.823529
4 S16 0.509091 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: 9EG; Similar ligands found: 159
No: Ligand Similarity coefficient
1 CIU 0.9546
2 245 0.9495
3 AZB 0.9438
4 AU6 0.9423
5 BSU 0.9318
6 F5N 0.9301
7 2X1 0.9269
8 ZUF 0.9260
9 K0G 0.9240
10 STL 0.9162
11 ZTW 0.9162
12 4KN 0.9140
13 L02 0.9121
14 3K1 0.9114
15 4BE 0.9108
16 NNF 0.9108
17 1Q2 0.9106
18 IW3 0.9090
19 23M 0.9087
20 2RB 0.9078
21 WA1 0.9077
22 KWD 0.9070
23 HAU 0.9063
24 J3B 0.9054
25 246 0.9048
26 L43 0.9048
27 G2V 0.9047
28 FJR 0.9042
29 PIT 0.9036
30 N0E 0.9011
31 E8Z 0.9005
32 9M9 0.9004
33 HMO 0.8997
34 397 0.8996
35 S38 0.8991
36 6LU 0.8990
37 4B8 0.8990
38 D26 0.8988
39 1UA 0.8987
40 HDI 0.8985
41 TFX 0.8984
42 4P9 0.8984
43 BCE 0.8983
44 IW5 0.8972
45 HCC 0.8946
46 IPJ 0.8945
47 J2N 0.8938
48 RF2 0.8938
49 1Q1 0.8937
50 135 0.8926
51 39R 0.8923
52 Y27 0.8921
53 C0V 0.8920
54 0S0 0.8918
55 K0Z 0.8917
56 38D 0.8917
57 DZ3 0.8911
58 ESJ 0.8907
59 F08 0.8902
60 1R5 0.8900
61 120 0.8898
62 J2W 0.8896
63 K5D 0.8891
64 55H 0.8889
65 1PB 0.8883
66 0NJ 0.8882
67 49G 0.8877
68 W2E 0.8877
69 JPW 0.8877
70 68C 0.8876
71 BVB 0.8875
72 124 0.8873
73 4ZW 0.8867
74 LJ2 0.8865
75 K97 0.8864
76 2OX 0.8862
77 802 0.8859
78 GW9 0.8844
79 123 0.8841
80 122 0.8834
81 BMZ 0.8834
82 E98 0.8828
83 XEB 0.8824
84 EEY 0.8822
85 M16 0.8821
86 GYZ 0.8820
87 SJR 0.8818
88 E92 0.8814
89 A9E 0.8810
90 9PC 0.8809
91 7GK 0.8801
92 MBT 0.8801
93 907 0.8798
94 BUN 0.8798
95 Y0R 0.8797
96 ENY 0.8793
97 LZ3 0.8784
98 3RL 0.8783
99 4CN 0.8781
100 BXS 0.8775
101 5ET 0.8774
102 1GV 0.8770
103 HPK 0.8768
104 K3T 0.8761
105 6H2 0.8756
106 MR4 0.8752
107 TEF 0.8738
108 XAV 0.8732
109 334 0.8732
110 F33 0.8732
111 9AW 0.8730
112 HPX 0.8725
113 CR4 0.8722
114 HH7 0.8716
115 OLU 0.8711
116 8M5 0.8705
117 4FC 0.8692
118 801 0.8688
119 97K 0.8680
120 TUE 0.8679
121 KS2 0.8677
122 B1W 0.8673
123 97Z 0.8673
124 9B2 0.8672
125 B1N 0.8667
126 FJU 0.8664
127 S0B 0.8663
128 Z3R 0.8661
129 BAI 0.8660
130 HPZ 0.8650
131 OSY 0.8648
132 1UT 0.8648
133 GEN 0.8638
134 C9G 0.8632
135 7FZ 0.8627
136 F36 0.8626
137 G27 0.8626
138 HTK 0.8624
139 WF4 0.8622
140 7EH 0.8620
141 5TU 0.8618
142 GA6 0.8613
143 D25 0.8610
144 LWA 0.8607
145 08C 0.8603
146 22M 0.8600
147 9YD 0.8594
148 1VG 0.8593
149 8EC 0.8592
150 EES 0.8590
151 136 0.8583
152 06R 0.8583
153 1V8 0.8579
154 29F 0.8576
155 A26 0.8550
156 5XM 0.8534
157 18A 0.8534
158 ZYC 0.8532
159 31F 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VM0; Ligand: 9EG; 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: 5vm0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5VM0; Ligand: 9EG; 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: 5vm0.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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