Receptor
PDB id Resolution Class Description Source Keywords
2QHS 1.5 Å EC: 2.3.1.- STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PRO LIGASE B THERMUS THERMOPHILUS GLOBULAR PROTEIN TRANSFERASE
Ref.: STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PROTEIN LIGASE B PROTEINS V. 70 1620 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OCA A:3913;
Valid;
none;
submit data
144.211 C8 H16 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QHS 1.5 Å EC: 2.3.1.- STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PRO LIGASE B THERMUS THERMOPHILUS GLOBULAR PROTEIN TRANSFERASE
Ref.: STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PROTEIN LIGASE B PROTEINS V. 70 1620 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
3 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
3 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OCA; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 OCA 1 1
2 F23 0.956522 1
3 STE 0.956522 1
4 KNA 0.956522 1
5 DAO 0.956522 1
6 TDA 0.956522 1
7 DCR 0.956522 1
8 11A 0.956522 1
9 DKA 0.956522 1
10 PLM 0.956522 1
11 F15 0.956522 1
12 MYR 0.956522 1
13 SHV 0.869565 0.952381
14 KTC 0.758621 0.875
15 6NA 0.75 0.904762
16 AZ1 0.695652 0.64
17 OLA 0.6875 0.954545
18 NER 0.6875 0.954545
19 ELA 0.6875 0.954545
20 PML 0.652174 0.6
21 VCA 0.636364 0.954545
22 PAM 0.636364 0.954545
23 LEA 0.625 0.809524
24 3LA 0.575758 0.8
25 MYZ 0.558824 0.909091
26 12H 0.551724 0.615385
27 ODD 0.540541 0.913043
28 BRC 0.533333 0.666667
29 14V 0.527778 0.740741
30 M12 0.515152 0.869565
31 14U 0.514286 0.703704
32 EOD 0.512821 0.7
33 EIC 0.512821 0.913043
34 BUA 0.5 0.666667
35 RCL 0.446809 0.84
36 5UF 0.444444 0.807692
37 56S 0.432432 0.653846
38 HXD 0.432432 0.807692
39 ODT 0.428571 0.782609
40 LNL 0.418605 0.826087
41 3X1 0.416667 0.818182
42 6UL 0.410256 0.68
43 CNS 0.410256 0.68
44 243 0.408163 0.807692
45 HOC 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QHS; Ligand: OCA; Similar sites found: 116
This union binding pocket(no: 1) in the query (biounit: 2qhs.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M15 ARG 0.01795 0.41773 1.68776
2 1M15 ADP 0.01795 0.41773 1.68776
3 4XTX 590 0.0007782 0.48315 2.1097
4 3MVH WFE 0.003053 0.45181 2.1097
5 1VJY 460 0.009835 0.42875 2.1097
6 4ZH7 FUC GAL NAG GAL FUC 0.005152 0.41468 2.1097
7 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.04261 0.41409 2.1097
8 2JDR L20 0.04261 0.41409 2.1097
9 3V8S 0HD 0.00763 0.41356 2.1097
10 2DRC MTX 0.04257 0.44432 2.51572
11 4I54 1C1 0.002483 0.45772 2.53165
12 4L3L 5FI 0.007569 0.43196 2.53165
13 1FL2 FAD 0.0295 0.41253 2.53165
14 4MIB 28M 0.04045 0.4226 2.95359
15 3REU ATP 0.007201 0.41682 2.95359
16 4L9I 8PR 0.009997 0.40795 2.95359
17 2RKV ZBA 0.03435 0.40623 2.95359
18 5UIU 8CG 0.02731 0.40611 2.95359
19 1F06 NDP 0.03303 0.40187 2.95359
20 1HXD BTN 0.0005251 0.47579 3.37553
21 4DQ2 BTX 0.002727 0.45428 3.37553
22 2YAK OSV 0.008393 0.42969 3.37553
23 5HS2 CTP 0.01244 0.40341 3.44828
24 5LYH 7B8 0.007276 0.4354 3.62694
25 2YKL NLD 0.002907 0.42885 3.7037
26 3G5D 1N1 0.03042 0.41846 3.79747
27 2E0N SAH 0.008178 0.41416 3.79747
28 3TWO NDP 0.02765 0.41015 3.79747
29 5H2U 1N1 0.013 0.40635 3.79747
30 4I53 1C1 0.0145 0.40583 3.79747
31 5W4W 9WG 0.02813 0.40429 3.79747
32 4RYV ZEA 0.006699 0.40935 3.87097
33 4C0X FMN 0.02447 0.40363 3.94089
34 4C0X AQN 0.03053 0.40363 3.94089
35 3IES M24 0.002414 0.46353 4.21941
36 3SXF BK5 0.01286 0.42515 4.21941
37 1X54 4AD 0.008098 0.42479 4.21941
38 3LGS ADE 0.008115 0.41749 4.21941
39 1ERB ETR 0.003577 0.44546 4.37158
40 2CJU PHX 0.00443 0.42449 4.42478
41 4YBN FAD 0.006993 0.43369 4.46429
42 3H0L ADP 0.001422 0.43299 4.64135
43 4TW7 37K 0.005989 0.43281 4.6875
44 3LTW HLZ 0.00643 0.42534 5
45 2VDF OCT 0.001728 0.47163 5.06329
46 4NTD FAD 0.01904 0.42157 5.06329
47 3TEG DAH 0.01031 0.41478 5.06329
48 2C91 NAP 0.03924 0.40122 5.06329
49 3EFS BTN 0.002619 0.43998 5.15021
50 3IU9 T07 0.02768 0.41211 5.48523
51 3JQ3 ADP 0.007466 0.40715 5.48523
52 3NEM ATP 0.007531 0.40697 5.48523
53 4OYA 1VE 0.01089 0.45102 5.90717
54 5UXH GFB 0.01363 0.40714 5.90717
55 1NCQ W11 0.01706 0.40062 5.90717
56 3ZJX BOG 0.01866 0.40012 5.90717
57 2I0D MUT 0.02992 0.42758 6.06061
58 1KGI T4A 0.009628 0.41952 6.29921
59 3E9I XAH 0.006471 0.43539 6.32911
60 3G1Z AMP 0.003234 0.42413 6.32911
61 1LSH PLD 0.02449 0.40616 6.32911
62 4R38 RBF 0.005339 0.42695 6.42857
63 3A7R LAQ 0.00002374 0.56769 6.75105
64 4WNK 453 0.003613 0.44813 7.173
65 3DLG GWE 0.02261 0.43304 7.173
66 2GU8 796 0.02062 0.43051 7.173
67 3OV6 MK0 0.01329 0.42088 7.173
68 1RE8 BD2 0.02531 0.41955 7.173
69 2GQS C2R 0.01284 0.40066 7.59494
70 2J3M ATP 0.009502 0.4182 8.01688
71 2J3M PRI 0.01036 0.41794 8.01688
72 1BGV GLU 0.008013 0.41683 8.01688
73 4P5Z Q7M 0.02906 0.41002 8.01688
74 3IX8 TX3 0.02486 0.40193 8.01688
75 4NAT 2W5 0.0242 0.41515 8.125
76 5F7Y GLC GAL NAG GAL FUC A2G 0.002826 0.42943 8.33333
77 5F7N NAG GAL FUC FUC A2G 0.00787 0.42384 8.33333
78 4XMF HSM 0.00288 0.46696 8.69565
79 2G30 ALA ALA PHE 0.000182 0.49344 8.86076
80 2RCU BUJ 0.004937 0.46384 8.86076
81 5LRT ADP 0.001577 0.45996 8.86076
82 3A5Y KAA 0.00627 0.4303 8.86076
83 2XVD AS6 0.01453 0.41636 8.86076
84 5KJW 53C 0.002528 0.40066 8.86076
85 5HWV MBN 0.005319 0.40025 9.23077
86 3A5Z KAA 0.004801 0.43759 9.2827
87 5E9X 5LA 0.01732 0.41852 9.2827
88 3K56 IS3 0.03668 0.40376 9.2827
89 2QCS ANP 0.02424 0.40249 9.2827
90 5UKL SIX 0.003902 0.44358 9.67742
91 1RYD GLC 0.005533 0.42998 9.70464
92 2Y6Q I7T 0.02294 0.42426 9.70464
93 1G4U AF3 0.007318 0.42223 9.78261
94 4RT1 C2E 0.0003355 0.47822 9.82143
95 3G08 FEE 0.0238 0.42715 10.101
96 5LXT GTP 0.02611 0.43429 10.1266
97 4CQE CQE 0.02602 0.41253 10.5485
98 1VRP ADP 0.007304 0.41231 10.9705
99 1PS9 NAP 0.02289 0.40509 11.3924
100 5MRH Q9Z 0.005272 0.41893 11.8143
101 1QY1 PRZ 0.009638 0.41622 12.6437
102 4LOO SB4 0.01313 0.40426 13.0802
103 4CS4 AXZ 0.009495 0.44205 14.2336
104 4CS4 ANP 0.009859 0.43544 14.2336
105 5T8U LPA 0.0002428 0.47951 14.7679
106 3LXN MI1 0.01763 0.40168 14.7679
107 1G51 AMP 0.002298 0.40055 14.7679
108 5KY9 GDP 0.01289 0.40059 15
109 2RDE C2E 0.003758 0.42361 15.6118
110 3HUJ AGH 0.04001 0.41053 17.1717
111 5TA6 79D 0.02751 0.40105 18.1435
112 4NG2 OHN 0.01939 0.40594 19.469
113 1CLU DBG 0.01596 0.42747 22.8916
114 3L9R L9R 0.02887 0.41018 24.4898
115 3L9R L9Q 0.02952 0.40659 24.4898
116 2E5A LAQ 0.001692 0.46322 29.1139
Feedback