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 VCA 0.488889 0.956522
11 ELA 0.488889 0.956522
12 NER 0.488889 0.956522
13 PAM 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: 107
This union binding pocket(no: 1) in the query (biounit: 4qwt.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.02815 0.40404 None
2 2WPF FAD 0.0153 0.42361 1.61616
3 4S00 AKR 0.03015 0.40422 1.78971
4 4X8D AVI 0.02825 0.40276 1.78971
5 3TDC 0EU 0.002069 0.46089 1.86782
6 1NF8 BOG 0.01783 0.41748 1.93237
7 3ET1 ET1 0.006783 0.41084 2.06186
8 3R9V DXC 0.01995 0.41672 2.0979
9 3SP6 IL2 0.003288 0.42482 2.10526
10 4UCC ZKW 0.01108 0.43074 2.15517
11 4QEK GLC 0.009683 0.40832 2.15517
12 2BP1 FLC 0.02352 0.41479 2.22222
13 5LUN ARG 0.0141 0.41845 2.27273
14 5L6G XYP 0.02689 0.40202 2.41449
15 3AQT RCO 0.02299 0.41168 2.44898
16 2WZF BGC 0.02103 0.41455 2.47619
17 1VR0 3SL 0.01259 0.42097 2.58621
18 2NPA MMB 0.006971 0.40388 2.59259
19 1RL4 BL5 0.0009889 0.49133 2.65957
20 3TL1 JRO 0.02914 0.40628 3.14465
21 2FDW D3G 0.02521 0.40549 3.15126
22 1NHZ 486 0.001787 0.42562 3.21429
23 4URX FK1 0.02398 0.40697 3.24324
24 5T8U LPA 0.01363 0.41107 3.3046
25 2XEM SSV 0.02304 0.40359 3.33333
26 2WH8 II2 0.009692 0.4224 3.38983
27 4XCP PLM 0.01923 0.41679 3.52941
28 4B6C B5U 0.0138 0.40358 3.57143
29 3P9T TCL 0.02109 0.40552 3.65297
30 5FPN KYD 0.01607 0.43486 3.75
31 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02623 0.4276 3.82409
32 1J78 VDY 0.01061 0.42477 3.93013
33 2XN5 FUN 0.009683 0.42242 4
34 5K53 STE 0.006988 0.40698 4.02299
35 2Z9V PXM 0.02068 0.41416 4.08163
36 3F70 MLZ 0.0187 0.40726 4.16667
37 3W54 RNB 0.01236 0.40244 4.25532
38 4MGA 27L 0.01413 0.42858 4.31373
39 4TV1 36M 0.01584 0.42026 4.38247
40 4DOO DAO 0.01751 0.40216 4.39024
41 5CX6 CDP 0.02902 0.40905 4.45402
42 1ECM TSA 0.02582 0.40496 4.58716
43 5MBC FMN 0.01455 0.40251 4.81586
44 4OAR 2S0 0.001084 0.44221 5.03876
45 1OPK MYR 0.009954 0.40672 5.05051
46 1M2Z BOG 0.0022 0.49293 5.05837
47 1JGS SAL 0.0195 0.42517 5.07246
48 3N7S 3N7 0.03582 0.40416 5.21739
49 3WFD AXO 0.04628 0.4112 5.33333
50 1FQK ALF 0.03917 0.4003 5.44218
51 3G4Q MCH 0.01231 0.41322 5.47945
52 2X1L MET 0.02668 0.40956 5.91603
53 3KO0 TFP 0.0256 0.41391 5.94059
54 3B6C SDN 0.02023 0.41467 5.98291
55 4V3I ASP LEU THR ARG PRO 0.004294 0.4525 6.22568
56 1B74 DGN 0.01036 0.4265 6.29921
57 4WOE 3S5 0.007783 0.43364 6.46552
58 2BYC FMN 0.01506 0.40529 6.56934
59 5U83 ZN8 0.02339 0.41134 6.60377
60 3KP6 SAL 0.002689 0.45507 6.62252
61 4HBM 0Y7 0.01493 0.402 6.66667
62 5T9C G3P 0.03664 0.40262 6.71642
63 2BCG GER 0.01734 0.41384 6.79612
64 3RET PYR 0.005108 0.42762 6.93069
65 3RET SAL 0.005108 0.42762 6.93069
66 3FAL REA 0.02262 0.404 7.14286
67 5N8V KZZ 0.01928 0.41148 7.24638
68 5MWE TCE 0.01335 0.42417 7.40741
69 1FK5 OLA 0.006864 0.40115 7.52688
70 2VFT SOR 0.0222 0.4044 7.81991
71 5OCA 9QZ 0.02735 0.42564 7.93651
72 3ZCB ATP 0.01034 0.41307 8.06452
73 4LWU 20U 0.002169 0.44526 8.23529
74 4OAS 2SW 0.004153 0.43189 8.33333
75 4DR9 BB2 0.01865 0.40085 8.33333
76 2Q8H TF4 0.003569 0.46111 8.35381
77 2IDO TMP 0.03737 0.40282 8.43373
78 4OCT AKG 0.02305 0.40359 8.55856
79 5L8N 6RQ 0.03246 0.40193 8.59375
80 1IYB 5GP 0.03197 0.40017 8.65385
81 3RLF MAL 0.01968 0.41102 8.78378
82 3LLI FAD 0.0015 0.41386 9.57854
83 1N8V BDD 0.01068 0.41623 9.82143
84 2YLD CMO 0.006979 0.43971 10.2362
85 4RC8 STE 0.006018 0.40354 10.3604
86 5U9J GER 0.02248 0.40805 10.6509
87 3T58 FAD 0.001603 0.40363 10.79
88 2VWA PTY 0.02314 0.4202 10.8911
89 5LX9 OLB 0.007142 0.4207 11.0749
90 5M8T 0TR 0.02737 0.40773 11.435
91 4YSX E23 0.02199 0.41276 11.5385
92 5BWD FUM 0.01294 0.42675 11.6667
93 5V4R MGT 0.009728 0.43686 11.7284
94 4XBA 5GP 0.0181 0.40148 12
95 4ZGM 32M 0.0292 0.40358 12.9032
96 4YMU ARG 0.03466 0.4042 12.9167
97 2CB8 MYA 0.02417 0.41473 13.7931
98 3G6N MET ALA SER 0.0374 0.40053 14.6597
99 3GWN FAD 0.00398 0.41763 14.9123
100 5LWY OLB 0.007788 0.41892 16.4384
101 4DW4 U5P 0.01715 0.40259 19.1617
102 5CHR 4NC 0.006143 0.44415 21.8978
103 1K7L 544 0.002606 0.40946 23.8095
104 1FQJ ALF 0.03861 0.40064 26.1905
105 1UO4 PIH 0.01489 0.40978 29.4118
106 5IR4 ZPE 0.000001483 0.44558 35.3198
107 1JNQ EGT 0.0000008267 0.59169 36.0632
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