Receptor
PDB id Resolution Class Description Source Keywords
3OQJ 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF B. LICHENIFORMIS CDPS YVMC-BLIC IN COMP CAPSO BACILLUS LICHENIFORMIS TRNA ROSSMANN FOLD LIGASE
Ref.: STRUCTURAL BASIS FOR NONRIBOSOMAL PEPTIDE SYNTHESIS AMINOACYL-TRNA SYNTHETASE PARALOG. PROC.NATL.ACAD.SCI.USA V. 108 3912 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CX A:258;
B:258;
Valid;
Valid;
none;
none;
submit data
237.316 C9 H19 N O4 S C1CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OQJ 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF B. LICHENIFORMIS CDPS YVMC-BLIC IN COMP CAPSO BACILLUS LICHENIFORMIS TRNA ROSSMANN FOLD LIGASE
Ref.: STRUCTURAL BASIS FOR NONRIBOSOMAL PEPTIDE SYNTHESIS AMINOACYL-TRNA SYNTHETASE PARALOG. PROC.NATL.ACAD.SCI.USA V. 108 3912 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3OQJ - 3CX C9 H19 N O4 S C1CCC(CC1)....
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 3OQJ - 3CX C9 H19 N O4 S C1CCC(CC1)....
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 3OQJ - 3CX C9 H19 N O4 S C1CCC(CC1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3CX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3CX 1 1
2 3FX 1 1
3 NHE 0.466667 0.836364
4 CXS 0.4375 0.849057
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OQJ; Ligand: 3CX; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3oqj.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VLH PNS 0.003059 0.44709 1.15607
2 2AQX ATP 0.01531 0.41493 1.16732
3 1CT9 AMP 0.01391 0.40315 1.55642
4 4M8E 29V 0.0194 0.4112 1.7316
5 3NZ1 3NY 0.007108 0.42067 1.94553
6 2OFV 242 0.03827 0.40929 1.94553
7 2XVD AS6 0.02883 0.40914 1.94553
8 3G5D 1N1 0.03378 0.42367 2.33463
9 1NRL SRL 0.01956 0.40601 2.33463
10 1M13 HYF 0.03994 0.40508 2.33463
11 1FM9 9CR 0.0189 0.40852 2.52101
12 3CAQ NDP 0.02843 0.42553 2.72374
13 3U2U UDP 0.04683 0.40241 2.72374
14 3IX8 TX3 0.03626 0.40125 2.89017
15 5HES 032 0.01311 0.41841 3.11284
16 3WYJ H78 0.03154 0.43405 3.55731
17 5DQ8 FLF 0.03203 0.40132 3.75
18 4RC8 STE 0.01918 0.41146 3.89105
19 1LQA NDP 0.04695 0.40442 3.89105
20 2R75 01G 0.03866 0.40232 4.14201
21 3G5S GSH 0.01324 0.40173 4.28016
22 4DQ2 BTX 0.04235 0.4014 4.28016
23 3NTY 5P3 0.02698 0.42339 4.66926
24 3NTY NAP 0.02697 0.42249 4.66926
25 1T3Q MCN 0.03605 0.41173 4.66926
26 3T1A 5MA 0.01765 0.40829 4.66926
27 2O5L MNR 0.01055 0.4158 5.22876
28 4C5N PXL 0.04342 0.40526 5.43478
29 1SOW NAD 0.02269 0.41948 5.83658
30 5FLJ QUE 0.01785 0.41148 6.45161
31 3EUF BAU 0.008109 0.42157 6.61479
32 3EXH TPP 0.02145 0.40734 6.61479
33 4R6W SAH 0.03963 0.40636 6.61479
34 2OZL TPP 0.0271 0.40207 6.61479
35 4NAT 2W5 0.02814 0.4196 6.875
36 4A0M NAD 0.04196 0.40607 7.00389
37 5U98 1KX 0.04364 0.42284 7.07071
38 2CKM AA7 0.01381 0.44036 7.393
39 5FUI APY 0.005038 0.4206 9.09091
40 1NHZ 486 0.02722 0.40353 9.33852
41 4IEN GDP 0.004253 0.43568 9.81595
42 1K97 CIR 0.04329 0.40928 10.1167
43 1K97 ASP 0.04329 0.40928 10.1167
44 5IDM ANP 0.02715 0.4004 11.284
45 3GC8 B45 0.0234 0.40538 12.0623
46 5UAO FAD 0.03273 0.41874 13.2296
47 4PLG NAI 0.04615 0.40774 13.6187
48 1FDQ HXA 0.03849 0.40242 13.7405
49 1J0D 5PA 0.02236 0.41237 14.786
50 3A0T ADP 0.02284 0.40255 15.1316
Pocket No.: 2; Query (leader) PDB : 3OQJ; Ligand: 3CX; Similar sites found: 79
This union binding pocket(no: 2) in the query (biounit: 3oqj.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UXL CFI 0.01777 0.42502 1.55642
2 1JE1 GMP 0.01228 0.4262 2.11864
3 5UR1 YY9 0.01526 0.41783 2.33463
4 2WME NAP 0.0153 0.40291 2.33463
5 2BJK NAD 0.03931 0.40118 2.33463
6 4CQE CQE 0.04501 0.40007 2.33463
7 5A5W GUO 0.04266 0.40406 2.37154
8 1VPV PLM 0.006337 0.43159 2.72374
9 1MGP PLM 0.006888 0.42979 2.72374
10 3UWV 2PG 0.005091 0.42977 2.72374
11 2ADA HPR 0.003886 0.42968 2.72374
12 1EFV AMP 0.04221 0.41627 2.7451
13 3HKW IX6 0.01026 0.45732 3.11284
14 3ZF8 GDP 0.004587 0.41704 3.11284
15 3JSX CC2 0.02091 0.41432 3.11284
16 1QRD FAD 0.007689 0.4134 3.11284
17 3JSX FAD 0.01246 0.4124 3.11284
18 1SW0 PGA 0.009589 0.40445 3.22581
19 2C29 NAP 0.006815 0.44963 3.50195
20 1VCE SAH 0.005053 0.4262 3.50195
21 1VJY 460 0.01452 0.42013 3.50195
22 1WNG SAH 0.007669 0.4193 3.50195
23 2YAK OSV 0.01366 0.41901 3.50195
24 1U6R ADP 0.01443 0.40229 3.50195
25 4R38 RBF 0.008557 0.41699 3.57143
26 3KRR DQX 0.02125 0.43451 3.89105
27 5KJW 53C 0.0004479 0.42704 3.89105
28 5W4W 9WG 0.01894 0.41305 3.89105
29 4KBA 1QM 0.01248 0.40094 3.89105
30 1U1F 183 0.03022 0.41627 3.90625
31 1N0U SO1 0.002919 0.43771 4.28016
32 1JGT CMA 0.02785 0.40452 4.28016
33 1JGT APC 0.02934 0.40452 4.28016
34 3T4L ZEA 0.0049 0.42485 4.66926
35 4O8A FAD 0.01267 0.42315 4.66926
36 3JQ3 ADP 0.007685 0.40656 4.66926
37 4TXJ THM 0.01983 0.42517 5.05837
38 1O9J NAD 0.02512 0.4068 5.05837
39 3H86 AP5 0.03063 0.40576 5.20833
40 1ME8 RVP 0.02035 0.41808 5.36779
41 1LNM DTX 0.008056 0.41826 5.43478
42 4LOO SB4 0.005243 0.42344 5.44747
43 3VNM SDD 0.009765 0.41045 5.44747
44 2D24 XYS XYS 0.0145 0.40873 5.44747
45 2RGO FAD 0.03193 0.40886 5.83658
46 4O9S 2RY 0.01904 0.40775 6.04651
47 1LYX PGA 0.008549 0.40906 6.04839
48 5F7J ADE 0.00944 0.41258 6.22568
49 4WOE ADP 0.003935 0.43337 6.61479
50 2YBQ UP2 0.04249 0.40139 6.61479
51 2YBQ SAH 0.01811 0.40112 6.61479
52 4MIB 28M 0.01138 0.45307 7.00389
53 3FGC FMN 0.002 0.44764 7.00389
54 4H6Q FAD 0.01465 0.41344 7.00389
55 4H6Q TFB 0.0176 0.41344 7.00389
56 4BG4 ADP 0.01005 0.40985 7.00389
57 1PVN MZP 0.01381 0.42981 7.18085
58 1Q19 APC 0.01288 0.41005 7.393
59 4WZ8 3W7 0.04796 0.40309 7.393
60 5BVE 4VG 0.0185 0.43651 7.7821
61 4NMC 2OP 0.01447 0.42577 7.7821
62 4NMC FAD 0.01514 0.42577 7.7821
63 1M15 ADP 0.03067 0.40573 7.7821
64 1M15 ARG 0.03067 0.40573 7.7821
65 4OYA 1VE 0.03796 0.42128 8.17121
66 3SXF BK5 0.03456 0.40304 8.67769
67 1WOR RED 0.008578 0.42648 9.33852
68 3BXF 13P 0.009764 0.41046 9.80392
69 3BXF FBP 0.01571 0.40413 9.80392
70 5MW4 5JU 0.01385 0.4307 10.5058
71 3QPB URA 0.002178 0.40396 10.5058
72 2B4G FMN 0.02425 0.40382 11.284
73 1H2B NAJ 0.03622 0.40198 11.284
74 4I8P NAD 0.03672 0.40168 11.284
75 1GPM AMP 0.0003594 0.40567 11.6732
76 3HAZ NAD 0.03329 0.40054 12.8405
77 4DSU BZI 0.001222 0.40796 15.3439
78 5LJW ANP 0.007928 0.40593 16.3424
79 2FLI DX5 0.0174 0.40196 16.8182
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