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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...
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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 33 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 30 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 29 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: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 O8N 1 1
2 1DO 1 1
3 F09 1 1
4 OC9 1 1
5 DE1 1 1
6 PL3 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 X90 0.413793 0.75
18 F23 0.413793 0.75
19 DKA 0.413793 0.75
20 PLM 0.413793 0.75
21 TDA 0.413793 0.75
22 11A 0.413793 0.75
23 STE 0.413793 0.75
24 12H 0.413793 0.615385
25 MYR 0.413793 0.75
26 F15 0.413793 0.75
27 EW8 0.413793 0.75
28 DAO 0.413793 0.75
29 DCR 0.413793 0.75
30 KNA 0.413793 0.75
31 C8E 0.4 0.714286
32 BHL BHL 0.4 0.666667
33 C10 0.4 0.714286
34 1EX 0.4 0.782609
35 N8E 0.4 0.714286
36 CE1 0.4 0.714286
37 BHL 0.4 0.666667
38 32M 0.4 0.714286
39 CE9 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QHV; Ligand: OC9; Similar sites found with APoc: 288
This union binding pocket(no: 1) in the query (biounit: 2qhv.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6C0T EE4 1.42857
2 2AGC DAO 1.85185
3 2J5B TYE 1.90476
4 6GH9 MIX 1.90476
5 5N87 N66 1.90476
6 2XK9 XK9 1.90476
7 1KZN CBN 1.95122
8 3MVH WFE 2.38095
9 6CC0 EWM 2.38095
10 2XGT NSS 2.38095
11 1KOR SIN 2.38095
12 1VJY 460 2.38095
13 1KOR ARG 2.38095
14 1KOR ANP 2.38095
15 3REU ATP 2.38095
16 5MUY MGT 2.38095
17 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 2.38095
18 2JDR L20 2.38095
19 4CQE CQE 2.38095
20 4ZH7 FUC GAL NAG GAL FUC 2.38095
21 4GLJ RHB 2.38095
22 4BTV RB3 2.38095
23 1PVN MZP 2.38095
24 3KYF 5GP 5GP 2.38095
25 3V8S 0HD 2.38095
26 4JNE ATP 2.38095
27 2C6Q IMP 2.38095
28 5F3I 5UJ 2.38095
29 1GT4 UNA 2.51572
30 5YJS SAL 2.85714
31 4X9X OLA 2.85714
32 4I54 1C1 2.85714
33 4L3L 5FI 2.85714
34 6B3V ANP 2.85714
35 6B3V 7DQ 2.85714
36 3LXK MI1 2.85714
37 5BVE 4VG 2.85714
38 3FPZ AHZ 2.85714
39 2QXL ATP 2.85714
40 4PZ2 NAD 2.85714
41 1HXD BTN 2.85714
42 1B8O IMH 2.85714
43 2AG4 OLA 3.04878
44 2AG4 LP3 3.04878
45 2JLD AG1 3.33333
46 4MOB ADP 3.33333
47 3PE2 E1B 3.33333
48 6A1G 9OL 3.33333
49 4L9I 8PR 3.33333
50 1QO8 FAD 3.33333
51 5UIU 8CG 3.33333
52 1ELI PYC 3.33333
53 5XHA FRU 3.33333
54 2RKV ZBA 3.33333
55 6GZD LCI 3.33333
56 1TVP CBI 3.33333
57 5UL4 SAM 3.33333
58 4C5N ACP 3.33333
59 5NII FAD 3.33333
60 5F7R GLC GLC 3.33333
61 4LH0 GLV 3.33333
62 5FI3 NAP 3.33333
63 6D6L FY4 3.52941
64 5LYH 7B8 3.62694
65 4IEN GDP 3.68098
66 2YKL NLD 3.7037
67 5O0B 9FE 3.7037
68 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 3.7234
69 5HV7 RBL 3.80952
70 4DQ2 BTX 3.80952
71 4B0T ADP 3.80952
72 5HW4 SAM 3.80952
73 2YAK OSV 3.80952
74 2Y6Q I7T 3.80952
75 1SDW IYT 3.80952
76 5NNS AKR 3.80952
77 12AS AMP 3.80952
78 5G48 1FL 3.80952
79 3HKW IX6 3.80952
80 1YFS ALA 3.80952
81 5IUW IAC 3.80952
82 5IUW NAD 3.80952
83 1F74 NAY 3.80952
84 2YBQ UP2 3.80952
85 4A0M NAD 3.80952
86 2YBQ SAH 3.80952
87 2JK0 ASP 3.80952
88 1PJS SAH 3.80952
89 1ZEM NAD 3.80952
90 4RYV ZEA 3.87097
91 2Z9C DTC 4
92 4K55 H6P 4.03226
93 5Y72 DST 4.28571
94 3H0L ADP 4.28571
95 3G5D 1N1 4.28571
96 2E0N SAH 4.28571
97 3ABI NAD 4.28571
98 5H2U 1N1 4.28571
99 3AB1 FAD 4.28571
100 4I53 1C1 4.28571
101 1I1E DM2 4.28571
102 1ORR NAD 4.28571
103 2GVJ DGB 4.28571
104 1GS5 NLG 4.28571
105 1GS5 ANP 4.28571
106 2GJ5 VD3 4.32099
107 1ONI BEZ 4.34783
108 1ERB ETR 4.37158
109 2CJU PHX 4.42478
110 4YBN FAD 4.46429
111 5O2D 9HH 4.5
112 4TW7 37K 4.6875
113 3IES M24 4.7619
114 2Z3U CRR 4.7619
115 2RCU BUJ 4.7619
116 4ONA UW1 4.7619
117 1F9V ADP 4.7619
118 2OJW ADP 4.7619
119 1X54 4AD 4.7619
120 5TUF TDC 4.7619
121 3HXU A5A 4.7619
122 2TPI ILE VAL 4.7619
123 5W4W 9WG 4.7619
124 4KBA 1QM 4.7619
125 2HJR APR 4.7619
126 3JU6 ANP 4.7619
127 3LGS SAH 4.7619
128 3LGS ADE 4.7619
129 5TZO 7V7 4.78723
130 1F5F DHT 4.87805
131 3CBC DBS 5.05051
132 1V3S ATP 5.17241
133 2G30 ALA ALA PHE 5.2381
134 3KYG 5GP 5GP 5.2381
135 1E1O LYS 5.2381
136 2Y5D NAP 5.2381
137 3H5N ATP 5.2381
138 5EJL C2E 5.24194
139 3LF0 ATP 5.26316
140 1KDK DHT 5.64972
141 2VDF OCT 5.71429
142 3EFS BTN 5.71429
143 5WO4 B7V 5.71429
144 3TEG DAH 5.71429
145 5V59 8X1 5.71429
146 2ZTG A5A 5.71429
147 5TV6 PML 5.71429
148 1J3I WRA 5.71429
149 5N5S NAP 5.71429
150 6AMI TRP 5.71429
151 2J4K U5P 5.75221
152 4O9S 2RY 6.04651
153 3NEM AMO 6.19048
154 3PVW QRX 6.19048
155 4MIB 28M 6.19048
156 5XDT ZI7 6.19048
157 4P5Z Q7M 6.19048
158 3NEM ATP 6.19048
159 3JQ3 ADP 6.19048
160 5IFK HPA 6.19048
161 5Y4R C2E 6.2069
162 5AYT L6Y 6.28931
163 4R38 RBF 6.42857
164 4XTX 590 6.66667
165 4OYA 1VE 6.66667
166 5T8U LPA 6.66667
167 1Y4Z PCI 6.66667
168 3LTW HLZ 6.66667
169 3ZJX BOG 6.66667
170 5XVG 8FX 6.66667
171 5UXH GFB 6.66667
172 6A0S NDP 6.66667
173 6A0S HSE 6.66667
174 6AIN FAD 6.66667
175 3QDK QDK 6.66667
176 3NCQ ATP 6.72269
177 3E9I XAH 7.14286
178 5DYO FLU 7.14286
179 4BG4 ADP 7.14286
180 3G1Z AMP 7.14286
181 2RHQ GAX 7.14286
182 1LSH PLD 7.14286
183 1C3X 8IG 7.14286
184 4B2Z P5S 7.14286
185 4PLT OXM 7.25076
186 4PLT NAI 7.25076
187 3A7R LAQ 7.61905
188 3A5Y KAA 7.61905
189 2RDE C2E 7.61905
190 4RD0 GDP 7.61905
191 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 7.61905
192 1GV0 NAD 7.61905
193 5C5H 4YB 7.61905
194 3TCT 3MI 7.87402
195 4WNK 453 8.09524
196 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 8.09524
197 2GU8 796 8.09524
198 3DLG GWE 8.09524
199 1VA6 ADP 8.09524
200 1VA6 P2S 8.09524
201 3OV6 MK0 8.09524
202 1RE8 BD2 8.09524
203 3MF2 AMP 8.09524
204 1FL2 FAD 8.09524
205 2QCS ANP 8.09524
206 2GQS C2R 8.09524
207 3FHI ANP 8.09524
208 3SAO DBH 8.125
209 4NAT 2W5 8.125
210 4NAT ADP 8.125
211 5F7N NAG GAL FUC FUC A2G 8.33333
212 5F7Y GLC GAL NAG GAL FUC A2G 8.33333
213 1MDC PLM 8.33333
214 3A5Z KAA 8.37696
215 4RF7 ARG 8.57143
216 3LVW GSH 8.57143
217 1KGI T4A 8.66142
218 4XMF HSM 8.69565
219 1NME 159 8.90411
220 2J3M ATP 9.04762
221 2J3M PRI 9.04762
222 1BGV GLU 9.04762
223 1GUZ NAD 9.04762
224 3RHJ NAP 9.04762
225 5HWV MBN 9.23077
226 4FWE FAD 9.52381
227 5JIC N7E 9.52381
228 5JIC ADP 9.52381
229 4GUT FAD 9.52381
230 2WOX NDP 9.52381
231 1A5Z FBP 9.52381
232 5JGA 6KC 9.52381
233 5UKL SIX 9.67742
234 1G4U AF3 9.78261
235 5LRT ADP 10
236 5KJW 53C 10
237 2XVD AS6 10
238 4GID 0GH 10
239 2J9D ADP 10.084
240 3G08 FEE 10.101
241 5A89 ADP 10.2564
242 5A89 FMN 10.2564
243 6GNO XDI 10.3704
244 1QY1 PRZ 10.4762
245 2QBU SAH 10.4762
246 4X3R 686 10.9524
247 1RYD GLC 10.9524
248 4ITH RCM 10.9524
249 1WPY BTN 11.4286
250 5LXT GTP 11.4286
251 4YRI 4JH 11.4286
252 2I4O ATP 11.4286
253 5ODQ 9SB 11.4286
254 2DXU BT5 11.9048
255 3E5P PPI 11.9048
256 2ZRU FMN 11.9048
257 1VRP ADP 12.381
258 5O3Q CMP 12.5
259 4QIJ 1HA 12.8571
260 5MRH Q9Z 13.3333
261 5Y6Q MCN 13.5802
262 4CS4 AXZ 14.2336
263 4CS4 ANP 14.2336
264 4LOO SB4 14.7619
265 2HJ4 PNZ 15.5556
266 4X6F 3XU 16.1905
267 4GJ3 0XP 16.1905
268 1G51 AMP 16.6667
269 5KY9 GDP 16.6667
270 1G51 AMO 16.6667
271 5WL1 CUY 17.1717
272 3HUJ AGH 17.1717
273 3L9R L9R 17.3469
274 3L9R L9Q 17.3469
275 4F7E 0SH 17.3469
276 5OCG 9R5 19.0476
277 5TA6 79D 19.0476
278 4NG2 OHN 19.469
279 6FA4 D1W 20.8092
280 1IIU RTL 21.2644
281 3TKI S25 22.8571
282 1CLU DBG 22.8916
283 1WQ1 GDP 22.8916
284 2E5A LAQ 23.3333
285 3LQV ADE 28.2051
286 2BMB PMM 30.4762
287 2ART LPA AMP 32.381
288 4WOE ADP 34.2857
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