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Receptor
PDB id Resolution Class Description Source Keywords
4QWT 2 Å EC: 1.13.11.40 ANAEROBIC CRYSTAL STRUCTURE OF DELTA413-417:GS LOX IN COMPLE ARACHIDONATE PLEXAURA HOMOMALLA IRON BINDING MEMBRANE-ASSOCIATED OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A LIPOXYGENASE IN COMPLEX WITH SUBSTRATE: THE ARACHIDONIC ACID-BINDING SITE OF 8R-LIPOXYGENASE. J.BIOL.CHEM. V. 289 31905 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:702;
C:703;
A:703;
B:702;
D:703;
A:702;
A:715;
C:714;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:709;
A:716;
B:711;
D:706;
C:716;
A:711;
B:707;
A:710;
C:717;
B:712;
B:708;
C:711;
D:708;
C:710;
A:712;
B:710;
C:709;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
FE2 A:701;
C:701;
B:701;
D:702;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
CL D:707;
B:709;
C:712;
A:714;
C:713;
A:713;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ACT A:718;
A:705;
A:719;
D:701;
D:705;
D:709;
A:704;
A:708;
B:704;
C:706;
B:706;
C:708;
D:710;
D:704;
A:717;
D:711;
C:705;
A:720;
B:705;
C:704;
A:706;
B:703;
A:707;
C:718;
C:707;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ACD C:715;
Valid;
none;
submit data
304.467 C20 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QWT 2 Å EC: 1.13.11.40 ANAEROBIC CRYSTAL STRUCTURE OF DELTA413-417:GS LOX IN COMPLE ARACHIDONATE PLEXAURA HOMOMALLA IRON BINDING MEMBRANE-ASSOCIATED OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A LIPOXYGENASE IN COMPLEX WITH SUBSTRATE: THE ARACHIDONIC ACID-BINDING SITE OF 8R-LIPOXYGENASE. J.BIOL.CHEM. V. 289 31905 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
3 2P0M - RS7 C17 H20 O2 CCCCCCC#Cc....
4 1LOX Ki = 3 uM RS7 C17 H20 O2 CCCCCCC#Cc....
5 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
6 3V99 - ACD C20 H32 O2 CCCCCC=C/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACD; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ACD 1 1
2 EPA 0.725 0.869565
3 EIC 0.714286 1
4 LM8 0.68 0.958333
5 OCR 0.584906 0.884615
6 LNL 0.574468 0.913043
7 1AG 0.54717 0.647059
8 EAH 0.491525 0.884615
9 OLA 0.488889 0.956522
10 PAM 0.488889 0.956522
11 NER 0.488889 0.956522
12 VCA 0.488889 0.956522
13 ELA 0.488889 0.956522
14 MYZ 0.466667 0.913043
15 HXA 0.466667 0.782609
16 DJ3 0.460317 0.741935
17 ODD 0.458333 1
18 PTG 0.411765 0.69697
19 6NA 0.410256 0.826087
20 LEA 0.405405 0.73913
21 SHV 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QWT; Ligand: ACD; Similar sites found with APoc: 236
This union binding pocket(no: 1) in the query (biounit: 4qwt.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4F4S EFO None
3 3W5N RAM 1.00575
4 4MRP GSH 1.2931
5 2UW1 GVM 1.47929
6 4N2R AHR 1.49701
7 5MZI FYK 1.51844
8 2WPF FAD 1.61616
9 2WPF WPF 1.61616
10 1ZED PNP 1.65289
11 5AZC PGT 1.66667
12 5OSW DIU 1.71527
13 5HC0 NPO 1.72414
14 4L77 CNL 1.75879
15 4S00 AKR 1.78971
16 4X8D AVI 1.78971
17 6DIO CIT 1.8648
18 3TDC 0EU 1.86782
19 3ROE THM 1.88679
20 1NF8 BOG 1.93237
21 2HFN FMN 1.96078
22 3WYJ H78 1.97628
23 3ET1 ET1 2.06186
24 4CM8 IZ9 2.08333
25 3R9V DXC 2.0979
26 3SP6 IL2 2.10526
27 4UCC ZKW 2.15517
28 4QEK GLC 2.15517
29 5DO8 BGC 2.16216
30 2BP1 FLC 2.22222
31 5LUN ARG 2.27273
32 6G5Q EMZ 2.29885
33 2E9L PLM 2.34542
34 4M52 M52 2.36052
35 5L6G XYP 2.41449
36 4LHD GLY 2.44253
37 3AQT RCO 2.44898
38 5ZBL AMP 2.46305
39 2WZF BGC 2.47619
40 4FBL SPD 2.4911
41 4ZWP M44 2.5
42 1JA9 PYQ 2.55474
43 1OFZ FUL 2.5641
44 1VR0 3SL 2.58621
45 2NPA MMB 2.59259
46 1RL4 BL5 2.65957
47 3AI3 SOE 2.6616
48 5UC1 486 2.7027
49 3W2W ATP 2.79503
50 4O8A 2OP 2.87356
51 1BZL GCG 2.88066
52 1Z03 OCH 2.9148
53 5EW9 5VC 2.95203
54 4Q0A 4OA 2.98013
55 3TL1 JRO 3.14465
56 2FDW D3G 3.15126
57 1EYQ NAR 3.15315
58 4E70 N7I 3.16092
59 1NHZ 486 3.21429
60 4URX FK1 3.24324
61 4PGK Y69 3.27869
62 5T8U LPA 3.3046
63 2XEM SSV 3.33333
64 2WH8 II2 3.38983
65 4LSJ LSJ 3.48837
66 4XCP PLM 3.52941
67 4B6C B5U 3.57143
68 3P9T TCL 3.65297
69 5FPN KYD 3.75
70 5X80 SAL 3.75
71 4MNS 2AX 3.77358
72 5B0I BOG 3.79009
73 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 3.82409
74 2GBB CIT 3.84615
75 1J78 VDY 3.93013
76 2AK3 AMP 3.9823
77 5EEH P9P 3.98936
78 2XN5 FUN 4
79 5K53 STE 4.02299
80 2XN3 ID8 4.08163
81 2Z9V PXM 4.08163
82 5CC2 CKA 4.15094
83 3F70 MLZ 4.16667
84 1X0P FAD 4.1958
85 3W54 RNB 4.25532
86 4EKQ NPO 4.27807
87 4MGA 27L 4.31373
88 4MGB XDH 4.31373
89 4MG9 27K 4.31373
90 4TV1 36M 4.38247
91 4DOO DAO 4.39024
92 5N26 CPT 4.3956
93 4OB6 S2T 4.39883
94 5CX6 CDP 4.45402
95 4DE3 DN8 4.56274
96 4DDY DN6 4.56274
97 1ECM TSA 4.58716
98 4DO1 ANN 4.63415
99 3NJQ NJQ 4.66321
100 5MBC FMN 4.81586
101 2IYG FMN 4.83871
102 3E70 GDP 4.87805
103 1YRX FMN 4.95868
104 1C9K 5GP 5
105 4OAR 2S0 5.03876
106 1OPK MYR 5.05051
107 1M2Z BOG 5.05837
108 1JGS SAL 5.07246
109 1ZPD CIT 5.10563
110 6A0S NDP 5.12048
111 6CB2 OLC 5.17241
112 3N7S 3N7 5.21739
113 3WFD AXO 5.33333
114 4UMJ BFQ 5.40541
115 3KAL HGS 5.41082
116 5TVI MYR 5.43478
117 1FQK ALF 5.44218
118 3G4Q MCH 5.47945
119 3H0A 9RA 5.51471
120 3F8C HT1 5.55556
121 5Y02 HBX 5.60748
122 5Y02 MXN 5.60748
123 3RV5 DXC 5.61798
124 1UCD U5P 5.78947
125 4AF5 CIT 5.78947
126 1T0S BML 5.81395
127 2GJ3 FAD 5.83333
128 2X1L MET 5.91603
129 3KO0 TFP 5.94059
130 2JC9 ADN 5.94595
131 3B6C SDN 5.98291
132 4JGP PYR 5.99078
133 3NY4 SMX 6.03774
134 5C9J DAO 6.06061
135 5IXK 6EW 6.14035
136 5HWV MBN 6.15385
137 4V3I ASP LEU THR ARG PRO 6.22568
138 1B74 DGN 6.29921
139 4WOE 3S5 6.46552
140 1ONI BEZ 6.52174
141 2BYC FMN 6.56934
142 3MMH SME 6.58683
143 5U83 ZN8 6.60377
144 3KP6 SAL 6.62252
145 1Y4Z PCI 6.64062
146 4HBM 0Y7 6.66667
147 2EVL GAL SPH EIC 6.69856
148 5T9C G3P 6.71642
149 5NM7 GLY 6.76692
150 2BCG GER 6.79612
151 4WUJ FMN 6.80272
152 1DTL BEP 6.8323
153 3RET PYR 6.93069
154 3RET SAL 6.93069
155 5W7B MYR 7.109
156 3FAL REA 7.14286
157 3HQP OXL 7.21443
158 5N8V KZZ 7.24638
159 4WGF HX2 7.31707
160 5MWE TCE 7.40741
161 5O0J GLC 7.50552
162 1FK5 OLA 7.52688
163 4OGN 2U5 7.61905
164 2VFT SOR 7.81991
165 5OCA 9QZ 7.93651
166 3ZCB ATP 8.06452
167 4V1F BQ1 8.13953
168 4LWU 20U 8.23529
169 4OAS 2SW 8.33333
170 4DR9 BB2 8.33333
171 2IDO TMP 8.43373
172 5ULJ 0WD 8.4788
173 4OCT AKG 8.55856
174 5L8N 6RQ 8.59375
175 1IYB 5GP 8.65385
176 3RLF MAL 8.78378
177 3O5N BR0 8.92857
178 3GFZ FMN 9.20097
179 5WL1 CUY 9.33333
180 5YAS FAC 9.33852
181 1RV1 IMZ 9.41177
182 3LLI FAD 9.57854
183 6BVK EAV 9.58084
184 6BVM EBV 9.58084
185 6D5H FV7 9.58084
186 6D5J FV4 9.58084
187 6D59 FVJ 9.58084
188 6D5M FW4 9.58084
189 6D5L FW7 9.58084
190 6D55 FWA 9.58084
191 1N8V BDD 9.82143
192 1FX8 BOG 9.96441
193 2YLD CMO 10.2362
194 4RC8 STE 10.3604
195 5U9J GER 10.6509
196 3T58 FAD 10.79
197 2VWA PTY 10.8911
198 5LX9 OLB 11.0749
199 5M8T 0TR 11.435
200 4YSX E23 11.5385
201 1S8G DAO 11.5702
202 5BWD FUM 11.6667
203 5V4R MGT 11.7284
204 2ALG DAO 11.9565
205 4XBA 5GP 12
206 3RMK BML 12.4183
207 4ZGM 32M 12.9032
208 4YMU ARG 12.9167
209 6BR8 PGV 13.0952
210 1ZEI CRS 13.2075
211 2CB8 MYA 13.7931
212 2WOR 2AN 14
213 1B4B ARG 14.0845
214 1NU4 MLA 14.433
215 3G6N MET ALA SER 14.6597
216 3GWN FAD 14.9123
217 2BHW NEX 16.3793
218 5LWY OLB 16.4384
219 5AEW BNL 17.5532
220 1HBK MYR 17.9775
221 5C1M OLC 18.5811
222 5C1M CLR 18.5811
223 4RYV ZEA 18.7097
224 4DW4 U5P 19.1617
225 5CHR 4NC 21.8978
226 5W97 CHD 23.2143
227 5Z84 CHD 23.2143
228 5ZCO CHD 23.2143
229 1K7L 544 23.8095
230 2Y69 CHD 24.2857
231 4OGQ 7PH 24.3243
232 4OGQ 1O2 24.3243
233 1FQJ ALF 26.1905
234 3RUG DB6 26.4706
235 1UO4 PIH 29.4118
236 1JNQ EGT 36.0632
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