Receptor
PDB id Resolution Class Description Source Keywords
2QHV 1.6 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
OC9 A:1001;
Valid;
none;
submit data
130.228 C8 H18 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QHV 1.6 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
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: OC9; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 PL3 1 1
2 OC9 1 1
3 O8N 1 1
4 DE1 1 1
5 1DO 1 1
6 F09 1 1
7 HE4 0.944444 1
8 HE2 0.789474 0.952381
9 PE9 0.631579 0.904762
10 ODI 0.611111 0.666667
11 HEZ 0.555556 0.666667
12 1BO 0.526316 0.761905
13 B8M 0.5 0.913043
14 BOM 0.441176 0.826087
15 BDD 0.44 0.666667
16 JAO 0.419355 0.863636
17 MYR 0.413793 0.75
18 11A 0.413793 0.75
19 STE 0.413793 0.75
20 F23 0.413793 0.75
21 12H 0.413793 0.615385
22 F15 0.413793 0.75
23 PLM 0.413793 0.75
24 TDA 0.413793 0.75
25 DAO 0.413793 0.75
26 DKA 0.413793 0.75
27 KNA 0.413793 0.75
28 DCR 0.413793 0.75
29 BHL BHL 0.4 0.666667
30 C10 0.4 0.714286
31 CE1 0.4 0.714286
32 CE9 0.4 0.714286
33 C8E 0.4 0.714286
34 32M 0.4 0.714286
35 N8E 0.4 0.714286
36 1EX 0.4 0.782609
37 BHL 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QHV; Ligand: OC9; Similar sites found: 178
This union binding pocket(no: 1) in the query (biounit: 2qhv.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I0D MUT 0.02024 0.4409 None
2 5N87 N66 0.03765 0.40579 1.90476
3 2XK9 XK9 0.03906 0.40494 1.90476
4 2QZ3 XYP XYP XYP 0.01222 0.41543 2.16216
5 3MVH WFE 0.001809 0.46853 2.38095
6 2XGT NSS 0.006265 0.43793 2.38095
7 1VJY 460 0.008409 0.43667 2.38095
8 1KOR SIN 0.04107 0.43323 2.38095
9 1KOR ARG 0.04107 0.43323 2.38095
10 1KOR ANP 0.04179 0.43323 2.38095
11 3REU ATP 0.004827 0.42993 2.38095
12 3V8S 0HD 0.005243 0.42606 2.38095
13 4ZH7 FUC GAL NAG GAL FUC 0.004462 0.42241 2.38095
14 2JDR L20 0.04043 0.41894 2.38095
15 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.04043 0.41894 2.38095
16 4CQE CQE 0.02354 0.41869 2.38095
17 1PVN MZP 0.04287 0.40752 2.38095
18 3KYF 5GP 5GP 0.009139 0.40746 2.38095
19 1GT4 UNA 0.01247 0.4076 2.51572
20 1HXD BTN 0.0004748 0.48393 2.85714
21 4X9X OLA 0.001425 0.46923 2.85714
22 4I54 1C1 0.003426 0.45561 2.85714
23 4L3L 5FI 0.005174 0.445 2.85714
24 3LXK MI1 0.008528 0.43106 2.85714
25 1B8O IMH 0.02985 0.40171 2.85714
26 3IX8 TX3 0.02567 0.40509 2.89017
27 2JLD AG1 0.01066 0.4325 3.33333
28 4L9I 8PR 0.007443 0.4186 3.33333
29 5UIU 8CG 0.02031 0.41667 3.33333
30 2RKV ZBA 0.02915 0.41374 3.33333
31 5UL4 SAM 0.0107 0.40876 3.33333
32 4C5N ACP 0.03177 0.40759 3.33333
33 4MOB ADP 0.004626 0.40461 3.33333
34 5F7R GLC GLC 0.01959 0.40344 3.33333
35 4LH0 GLV 0.04613 0.40303 3.33333
36 4YLL 4E3 0.02461 0.40168 3.33333
37 5FI3 NAP 0.03941 0.40039 3.33333
38 5LYH 7B8 0.005464 0.44641 3.62694
39 4IEN GDP 0.007706 0.41787 3.68098
40 3TAY MN0 0.02899 0.40098 3.68098
41 2YKL NLD 0.002036 0.44136 3.7037
42 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.00501 0.43987 3.7234
43 4DQ2 BTX 0.002311 0.46306 3.80952
44 4B0T ADP 0.003013 0.45107 3.80952
45 5HW4 SAM 0.003104 0.44525 3.80952
46 2YAK OSV 0.005678 0.44292 3.80952
47 2Y6Q I7T 0.01574 0.43709 3.80952
48 4WHZ 3NL 0.01892 0.43193 3.80952
49 3HKW IX6 0.03554 0.41924 3.80952
50 1F74 NAY 0.01532 0.4032 3.80952
51 2YBQ UP2 0.04658 0.40281 3.80952
52 4A0M NAD 0.04114 0.4027 3.80952
53 2YBQ SAH 0.02031 0.40265 3.80952
54 1PJS SAH 0.02228 0.40063 3.80952
55 1ZEM NAD 0.03388 0.40018 3.80952
56 4RYV ZEA 0.00497 0.42016 3.87097
57 3H0L ADP 0.001237 0.44624 4.28571
58 3G5D 1N1 0.02195 0.43298 4.28571
59 2E0N SAH 0.005463 0.42727 4.28571
60 3ABI NAD 0.01649 0.42021 4.28571
61 3KRR DQX 0.04826 0.41841 4.28571
62 5H2U 1N1 0.01098 0.41232 4.28571
63 3AB1 FAD 0.03822 0.41111 4.28571
64 4I53 1C1 0.01403 0.4107 4.28571
65 1ORR NAD 0.03482 0.40656 4.28571
66 1ERB ETR 0.002411 0.45916 4.37158
67 1NCQ W11 0.01398 0.409 4.41176
68 2CJU PHX 0.00401 0.4242 4.42478
69 4YBN FAD 0.004538 0.44794 4.46429
70 4TW7 37K 0.004205 0.44529 4.6875
71 3IES M24 0.001882 0.47433 4.7619
72 2RCU BUJ 0.004845 0.46904 4.7619
73 1X54 4AD 0.006094 0.43555 4.7619
74 3HXU A5A 0.005412 0.4349 4.7619
75 3SXF BK5 0.01099 0.43297 4.7619
76 2TPI ILE VAL 0.006334 0.42411 4.7619
77 5W4W 9WG 0.01997 0.41587 4.7619
78 3LGS SAH 0.01095 0.40604 4.7619
79 4KBA 1QM 0.02773 0.40469 4.7619
80 2HJR APR 0.02423 0.40353 4.7619
81 3KYG 5GP 5GP 0.002625 0.44076 5.2381
82 1E1O LYS 0.006328 0.43624 5.2381
83 3LF0 ATP 0.0112 0.41899 5.26316
84 3EFS BTN 0.002638 0.44492 5.71429
85 3TEG DAH 0.007597 0.42579 5.71429
86 5HX8 66P 0.02604 0.40476 5.71429
87 2J4K U5P 0.04042 0.40613 5.75221
88 4O9S 2RY 0.0003168 0.50246 6.04651
89 3NEM AMO 0.00741 0.43274 6.19048
90 4MIB 28M 0.03221 0.43184 6.19048
91 3PVW QRX 0.008611 0.42941 6.19048
92 5XDT ZI7 0.009215 0.42934 6.19048
93 3NEM ATP 0.004605 0.42175 6.19048
94 4P5Z Q7M 0.02729 0.41527 6.19048
95 3JQ3 ADP 0.006913 0.41328 6.19048
96 4R38 RBF 0.003868 0.43863 6.42857
97 4XTX 590 0.0008375 0.48725 6.66667
98 5T8U LPA 0.0002428 0.4859 6.66667
99 4OYA 1VE 0.006638 0.4673 6.66667
100 3ZJX BOG 0.00774 0.41744 6.66667
101 5UXH GFB 0.01202 0.41407 6.66667
102 1Y4Z PCI 0.001646 0.40151 6.66667
103 3NCQ ATP 0.01427 0.41205 6.72269
104 3E9I XAH 0.004375 0.44876 7.14286
105 3G1Z AMP 0.00215 0.4376 7.14286
106 4BG4 ADP 0.005535 0.42699 7.14286
107 1LSH PLD 0.01477 0.42145 7.14286
108 4B2Z P5S 0.0434 0.40541 7.14286
109 5DYO FLU 0.002532 0.40462 7.14286
110 3A7R LAQ 0.00001871 0.58076 7.61905
111 3A5Y KAA 0.004528 0.4421 7.61905
112 2RDE C2E 0.002565 0.43652 7.61905
113 1GV0 NAD 0.03477 0.40326 7.61905
114 5C5H 4YB 0.03103 0.40216 7.61905
115 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.04097 0.40173 7.61905
116 4WNK 453 0.002306 0.4631 8.09524
117 2GU8 796 0.01314 0.44526 8.09524
118 3OV6 MK0 0.008784 0.43442 8.09524
119 1RE8 BD2 0.01679 0.43307 8.09524
120 3DLG GWE 0.03986 0.42311 8.09524
121 1FL2 FAD 0.02816 0.41739 8.09524
122 2QCS ANP 0.01848 0.41243 8.09524
123 2GQS C2R 0.009733 0.41077 8.09524
124 3FHI ANP 0.0245 0.40613 8.09524
125 4NAT 2W5 0.02326 0.41996 8.125
126 3SAO DBH 0.0007259 0.40018 8.125
127 5F7Y GLC GAL NAG GAL FUC A2G 0.002779 0.43484 8.33333
128 5F7N NAG GAL FUC FUC A2G 0.007357 0.42982 8.33333
129 1MDC PLM 0.02577 0.40066 8.33333
130 3A5Z KAA 0.003427 0.44982 8.37696
131 5E9X 5LA 0.01391 0.4276 8.57143
132 3LVW GSH 0.03558 0.40812 8.57143
133 1KGI T4A 0.001906 0.45946 8.66142
134 2J3M ATP 0.007396 0.42807 9.04762
135 2J3M PRI 0.008039 0.42787 9.04762
136 1BGV GLU 0.01097 0.40671 9.04762
137 1GUZ NAD 0.0358 0.40141 9.04762
138 5HWV MBN 0.005083 0.40982 9.23077
139 4FWE FAD 0.03679 0.41455 9.52381
140 4GUT FAD 0.0491 0.40999 9.52381
141 2WOX NDP 0.03458 0.40776 9.52381
142 5JGA 6KC 0.04193 0.4001 9.52381
143 5UKL SIX 0.002863 0.45534 9.67742
144 4RT1 C2E 0.0001994 0.49547 9.82143
145 5LRT ADP 0.001148 0.47233 10
146 2XVD AS6 0.01537 0.41925 10
147 5KJW 53C 0.002299 0.40904 10
148 2J9D ADP 0.01825 0.40667 10.084
149 3G08 FEE 0.01902 0.43641 10.101
150 5A89 ADP 0.02265 0.42429 10.2564
151 5A89 FMN 0.02265 0.42429 10.2564
152 1QY1 PRZ 0.00699 0.4276 10.4762
153 2QBU SAH 0.01158 0.41307 10.4762
154 4ITH RCM 0.01206 0.41572 10.9524
155 2I4O ATP 0.007785 0.4108 11.4286
156 5ODQ 9SB 0.02382 0.40536 11.4286
157 2DXU BT5 0.002373 0.46522 11.9048
158 1VRP ADP 0.004771 0.42585 12.381
159 5MRH Q9Z 0.005723 0.4146 13.3333
160 4CS4 AXZ 0.006254 0.45622 14.2336
161 4CS4 ANP 0.006677 0.44879 14.2336
162 1LNM DTX 0.02042 0.40254 14.6739
163 4LOO SB4 0.009043 0.41648 14.7619
164 4X6F 3XU 0.04076 0.40781 16.1905
165 1G51 AMP 0.002284 0.40826 16.6667
166 5KY9 GDP 0.01169 0.40689 16.6667
167 1G51 AMO 0.02783 0.40461 16.6667
168 3HUJ AGH 0.02629 0.42413 17.1717
169 3L9R L9R 0.02596 0.41643 17.3469
170 3L9R L9Q 0.03066 0.40949 17.3469
171 4DSU BZI 0.0006183 0.42962 19.0476
172 5TA6 79D 0.01847 0.41381 19.0476
173 4NG2 OHN 0.01542 0.41502 19.469
174 3TKI S25 0.03761 0.41861 22.8571
175 1CLU DBG 0.01185 0.43851 22.8916
176 1WQ1 GDP 0.01722 0.40955 22.8916
177 2E5A LAQ 0.001809 0.46706 23.3333
178 3LQV ADE 0.01259 0.40489 28.2051
Feedback