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Receptor
PDB id Resolution Class Description Source Keywords
5VL2 1.9 Å NON-ENZYME: OTHER THE HAPTEN TRICLOCARBAN BOUND TO THE SINGLE DOMAIN CAMELID N VHH T4 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
9EG E:201;
F:201;
C:201;
A:201;
B:201;
G:201;
D:201;
H:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
ic50 = 20 nM
315.582 C13 H9 Cl3 N2 O c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VL2 1.9 Å NON-ENZYME: OTHER THE HAPTEN TRICLOCARBAN BOUND TO THE SINGLE DOMAIN CAMELID N VHH T4 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 1443 families.
1 5VL2 ic50 = 20 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5VM6 ic50 = 78 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
2 5VL2 ic50 = 20 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1QD0 - RR6 C35 H25 N9 O22 S6 c1cc(c(cc1....
2 1I3U - RR1 C19 H16 N8 O10 S3 c1ccc(c(c1....
3 5VM6 ic50 = 78 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
4 5VM0 ic50 = 19 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
5 3LN9 - FLC C6 H5 O7 C(C(=O)[O-....
6 3QXT Kd = 6700 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
7 3QXV Kd = 5 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
8 2X6M - GLY TYR GLN ASP TYR GLU PRO GLU ALA n/a n/a
9 5VL2 ic50 = 20 nM 9EG C13 H9 Cl3 N2 O c1cc(ccc1N....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 41
This union binding pocket(no: 1) in the query (biounit: 5vl2.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7X MFU None
2 4LJ9 ACP None
3 4FCW ADP None
4 6B79 ORA None
5 5FUI APY 0.757576
6 6FA4 D1W 2.27273
7 4CSD MFU 2.27273
8 2V2G BEZ 2.27273
9 1UYY BGC BGC 2.29008
10 6GNO XDI 3.78788
11 3W6G FLC 3.78788
12 2FAV APR 3.78788
13 2YC5 6BC 4.54545
14 3UN3 G16 4.54545
15 2IVD ACJ 4.54545
16 1MFI FHC 5.26316
17 4FGC PQ0 5.30303
18 1KKR 2AS 5.30303
19 2PNC CLU 5.30303
20 4FK7 P34 6.06061
21 3NKS ACJ 6.06061
22 5L2R MLA 6.06061
23 3I7S PYR 6.06061
24 4ZTD ALA GLY ALA GLY ALA 6.81818
25 4IP7 FBP 6.81818
26 5FPE 3TR 7.57576
27 5WHT SIA GAL GLC 7.57576
28 3HQP OXL 7.57576
29 2FVK DUC 7.57576
30 4RHS SIA SIA GAL 8.19672
31 4YVN EBS 8.33333
32 3LTW HLZ 9.09091
33 2GOO NDG 9.64912
34 4B2D FBP 9.84848
35 4USF 6UI 11.3636
36 3HQ9 OXL 11.3636
37 2QLU ADE 12.1212
38 4N70 2HX 13.6364
39 2XCG XCG 15.1515
40 5AWM ANP 17.4242
41 3AB4 THR 18.1818
Pocket No.: 2; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 5vl2.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3IWD M2T None
2 2AG4 LP3 3.78788
3 2VL1 GLY GLY 4.54545
4 1MJT ITU 4.54545
5 5WS9 OXL 6.81818
6 5T63 ALA ALA ALA ALA 7.57576
7 3L6C MLI 11.3636
8 3VPB GLU 12.1212
9 4JJF N2I 13.6364
10 4JJF FE9 13.6364
11 3VCA PRO 17.4242
Pocket No.: 3; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 5vl2.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1F9V ADP None
2 3SAO DBH None
3 2GQT FAD None
4 1NX0 ALA LYS ALA ILE ALA None
5 4ITH RCM None
6 2ZFZ ARG None
7 5OCG 9R5 2.27273
8 5AVF TAU 2.27273
9 1SDW IYT 3.0303
10 3RG9 WRA 3.78788
11 5NUE NAD 6.06061
12 4WZA ACP 6.81818
13 2RKV ZBA 7.57576
14 1LSH PLD 9.84848
15 4D52 GXL 14.3939
16 1KPG SAH 16.6667
Pocket No.: 4; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 5vl2.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2QES ADE None
2 1LOP SIN ALA PRO ALA NIT None
3 1QG6 TCL None
4 1QG6 NAD None
5 5CPR 539 3.0303
6 1VDC FAD 5.30303
7 3ITJ FAD 5.30303
8 1W1A NDG 6.81818
9 4UP3 FAD 6.81818
10 1V9T SIN ALA PRO ALA NIT 8.33333
11 4ZOH MCN 14.3939
12 1RM6 PCD 18.9394
Pocket No.: 5; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 5vl2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z0N BCD None
2 3ESS 18N 5.30303
3 2BVE PH5 36.9748
Pocket No.: 6; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 5vl2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2OFV 242 2.27273
2 1GR0 NAD 2.27273
3 4AG8 AXI 4.54545
4 1PIG BGC 12.8788
5 2Z5Y HRM 15.1515
Pocket No.: 7; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 5vl2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2D6M LBT None
2 3WV6 GAL BGC 4.54545
Pocket No.: 8; Query (leader) PDB : 5VL2; Ligand: 9EG; Similar sites found with APoc: 4
This union binding pocket(no: 8) in the query (biounit: 5vl2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5UQW GDP 2.6455
2 3BFF FPM 3.78788
3 1G51 AMP 9.09091
4 4JGT PYR 12.1212
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