Receptor
PDB id Resolution Class Description Source Keywords
3WUR 1.45 Å NON-ENZYME: OTHER STRUCTURE OF DMP19 COMPLEX WITH 18-CROWN-6 NEISSERIA MENINGITIDIS HELIX BUNDLE DNA MIMIC GENE REGULATION
Ref.: CROWNING PROTEINS: MODULATING THE PROTEIN SURFACE P USING CROWN ETHERS ANGEW.CHEM.INT.ED.ENGL. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
O4B A:201;
B:202;
B:204;
B:203;
B:201;
A:202;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
264.315 C12 H24 O6 C1COC...
SO4 B:206;
A:204;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TLA B:207;
Invalid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
EDO B:205;
A:203;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WUR 1.45 Å NON-ENZYME: OTHER STRUCTURE OF DMP19 COMPLEX WITH 18-CROWN-6 NEISSERIA MENINGITIDIS HELIX BUNDLE DNA MIMIC GENE REGULATION
Ref.: CROWNING PROTEINS: MODULATING THE PROTEIN SURFACE P USING CROWN ETHERS ANGEW.CHEM.INT.ED.ENGL. 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3WUR - O4B C12 H24 O6 C1COCCOCCO....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3WUR - O4B C12 H24 O6 C1COCCOCCO....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3WUR - O4B C12 H24 O6 C1COCCOCCO....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: O4B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 O4B 1 1
2 DIO 0.875 0.809524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3wur.bio3) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3wur.bio3) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: 52
This union binding pocket(no: 3) in the query (biounit: 3wur.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZEI CRS 0.001385 0.45118 None
2 5G3N X28 0.02817 0.4083 None
3 5X8Q 82R 0.0252 0.40479 None
4 5CXI 5TW 0.01059 0.41635 0.584795
5 5F1R 42O 0.03493 0.41032 1.16959
6 4RC8 STE 0.009197 0.43441 1.75439
7 4B7P 9UN 0.01668 0.42178 2.33918
8 1PNO NAP 0.02101 0.40023 2.33918
9 4TWP AXI 0.007422 0.45625 2.92398
10 5BYZ 4WE 0.007432 0.45278 2.92398
11 2E2R 2OH 0.006872 0.443 2.92398
12 3SQP 3J8 0.003903 0.42507 2.92398
13 5K52 OCD 0.02064 0.40764 2.92398
14 4JR7 GNP 0.01354 0.40761 2.92398
15 1DEK DGP 0.007906 0.43237 4.09357
16 4WB6 ATP 0.008094 0.4315 4.09357
17 3ANP DAO 0.02697 0.40481 4.09357
18 3KC1 2T6 0.0279 0.40321 4.09357
19 2WR1 NAG 0.0004336 0.48983 4.67836
20 3WQQ IB3 0.02201 0.41174 4.67836
21 4KP7 1UQ 0.02586 0.40887 4.67836
22 4KP7 NAP 0.03298 0.40452 4.67836
23 5X80 SAL 0.01441 0.40258 5
24 1LRI CLR 0.01236 0.40729 5.10204
25 3HY9 098 0.008721 0.4279 5.26316
26 4YZN 4K5 0.01151 0.41571 5.26316
27 4F4P 0SB 0.01792 0.4492 5.84795
28 4U63 FAD 0.02966 0.41511 5.84795
29 5WRJ A3P 0.01284 0.41184 5.84795
30 5WRI A3P 0.01347 0.40954 5.84795
31 4RW3 TDA 0.0003897 0.45492 6.43275
32 5UI2 EQ3 0.008744 0.43896 6.43275
33 4P6X HCY 0.03098 0.40665 6.43275
34 1XX4 BAM 0.005122 0.40553 6.51341
35 5CUQ NSC 0.004218 0.46076 7.01754
36 5V3Y 5V8 0.007917 0.41969 7.01754
37 4XB4 45D 0.02066 0.40436 7.89474
38 5OCA 9QZ 0.004395 0.40276 7.93651
39 3CEV ARG 0.001086 0.43171 8.18713
40 2VHW NAI 0.02882 0.41572 8.18713
41 4COL DTP 0.001673 0.46068 8.77193
42 3WCA FPS 0.04763 0.40292 8.77193
43 2J07 FAD 0.04496 0.42613 9.35672
44 2J07 HDF 0.04496 0.42613 9.35672
45 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.009752 0.45579 9.94152
46 3TKY N7I 0.003896 0.44872 9.94152
47 5HR5 FLC 0.02031 0.4208 9.94152
48 3G4G D71 0.04189 0.40076 10.5263
49 2P1C GG3 0.01461 0.41828 12.8655
50 1ZSQ PIB 0.01676 0.41189 16.9591
51 1KPH 10A 0.01274 0.40877 21.0526
52 5GPG RAP 0.01569 0.42276 35.4839
Pocket No.: 4; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wur.bio3) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3wur.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3wur.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: 10
This union binding pocket(no: 7) in the query (biounit: 3wur.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KU0 ADE 0.006146 0.41387 None
2 3GRU AMP 0.01655 0.4183 2.33918
3 2YJD YJD 0.01357 0.41163 2.92398
4 1VPD TLA 0.01111 0.40143 3.50877
5 2BKK ADP 0.01291 0.41383 5.32544
6 5HCY 60D 0.03767 0.41695 6.43275
7 4RD0 GDP 0.02576 0.40536 6.43275
8 4H07 IPH 0.04736 0.4 7.14286
9 2IDO TMP 0.008 0.41001 8.43373
10 4UCC ZKW 0.01352 0.40197 11.6959
Pocket No.: 8; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3wur.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3wur.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3wur.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: 13
This union binding pocket(no: 11) in the query (biounit: 3wur.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFV 242 0.03803 0.40472 2.33918
2 1H9G COA MYR 0.002762 0.47488 2.92398
3 2FXU ATP 0.03741 0.42886 3.50877
4 2GU8 796 0.04171 0.41949 4.09357
5 2BIF BOG 0.01352 0.41695 4.09357
6 2VAR ANP 0.02286 0.40771 4.67836
7 3G35 F13 0.0298 0.40551 4.67836
8 5UNJ RJW 0.03795 0.40558 8.18713
9 5MW4 5JU 0.04839 0.4078 10.5263
10 5ECP MET 0.04503 0.42019 12.8655
11 5ECP JAA 0.04503 0.42019 12.8655
12 5ECP ATP 0.0465 0.42019 12.8655
13 2RH1 CLR 0.02162 0.4127 15.2047
Pocket No.: 12; Query (leader) PDB : 3WUR; Ligand: O4B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3wur.bio2) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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