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Receptor
PDB id Resolution Class Description Source Keywords
5IKR 2.34 Å EC: 1.14.99.1 THE STRUCTURE OF MEFENAMIC ACID BOUND TO HUMAN CYCLOOXYGENAS HOMO SAPIENS COX MEFENAMIC OXIDOREDUCTASE
Ref.: SUBSTRATE-SELECTIVE INHIBITION OF CYCLOOXYGEANSE-2 FENAMIC ACID DERIVATIVES IS DEPENDENT ON PEROXIDE T J.BIOL.CHEM. V. 291 15069 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COH B:603;
A:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
619.575 C34 H32 Co N4 O4 Cc1c2...
BOG A:609;
B:601;
A:608;
A:607;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
NH4 B:609;
A:610;
A:612;
B:608;
A:611;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
18.038 H4 N [NH4+...
NAG B:607;
A:606;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG MAN A:603;
B:604;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
ID8 B:602;
A:601;
Valid;
Valid;
none;
none;
submit data
241.285 C15 H15 N O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IKR 2.34 Å EC: 1.14.99.1 THE STRUCTURE OF MEFENAMIC ACID BOUND TO HUMAN CYCLOOXYGENAS HOMO SAPIENS COX MEFENAMIC OXIDOREDUCTASE
Ref.: SUBSTRATE-SELECTIVE INHIBITION OF CYCLOOXYGEANSE-2 FENAMIC ACID DERIVATIVES IS DEPENDENT ON PEROXIDE T J.BIOL.CHEM. V. 291 15069 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
2 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
3 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
26 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
27 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
28 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
29 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
30 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
31 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
26 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
27 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
28 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
29 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
30 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
31 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ID8; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ID8 1 1
2 17C 0.627907 0.8
3 TLF 0.622642 0.833333
4 644 0.56 0.75
5 683 0.517857 0.833333
6 OFL 0.482143 0.727273
7 JMS 0.459016 0.806452
8 CJZ 0.440678 0.685714
9 ZZ8 0.423077 0.741935
10 5E4 0.416667 0.8
11 P2C 0.40625 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IKR; Ligand: ID8; Similar sites found with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3OA2 NAD 1.57233
2 2Q2Y MKR 1.63488
3 2Q2Y ADP 1.63488
4 4M51 BEZ 1.87354
5 6F6E PLM 2.21519
6 6BR9 PGV 2.22841
7 5LX9 OLB 2.28013
8 4BNU 9KQ 2.60223
9 3F3E LEU 2.6975
10 1GXO ADA ADA ADA 2.71084
11 5AE2 FAD 2.72232
12 5AE2 FYC 2.72232
13 12AS AMP 2.72727
14 1KNY KAN 2.7668
15 4EI7 GDP 2.82776
16 3FYS PLM 2.85714
17 5K52 OCD 3.01887
18 6BR8 PGV 3.1746
19 5C2H 4PX 3.31492
20 1C9K 5GP 3.33333
21 4GFD 0YB 3.41463
22 1XVB BHL 3.52941
23 2CFC KPC 3.6
24 3TL1 JRO 3.77358
25 3V66 D3A 3.82353
26 2Q8G AZX 3.9312
27 3NIP 16D 3.98773
28 5C1M OLC 4.05405
29 3WCA FPS 4.10959
30 5W7B MYR 4.25532
31 3BJC WAN 4.35572
32 4PGK Y69 4.5082
33 2IHK CSF 4.51128
34 3E8T UQ8 4.54545
35 6CAY ERG 4.73373
36 3W54 RNB 4.86322
37 2Y31 SMQ 4.86891
38 3AQT RCO 4.89796
39 3W9K MYR 5.03597
40 4UDB CV7 5.14706
41 4OIV XX9 5.75221
42 1T0S BML 5.81395
43 5LJ0 6XX 6.15385
44 1N8V BDD 6.25
45 4M3P HCS 6.40394
46 5Y02 MXN 6.54206
47 1POC GEL 6.71642
48 6MFL OPV 6.81818
49 1RL4 BL5 7.44681
50 5FH7 5XL 8.06452
51 3GWL FAD 8.49057
52 5MWE TCE 8.57143
53 4WGF HX2 8.78049
54 5C9J DAO 9.09091
55 5U3B 7TD 9.36455
56 3PG7 PTY 9.76562
57 1H9G COA MYR 9.87654
58 4F7E 0SH 10.2041
59 4G6I RS3 10.9524
60 2JJK R15 11.8343
61 3WFD AXO 12.3288
62 3KP6 SAL 12.5828
63 3QUZ QUV 13.278
64 5NTW 98N 15
65 5LWY OLB 15.8879
66 5EB3 UEG 16.3522
67 5W97 CHD 19.1489
68 5Z84 CHD 19.1489
69 5ZCO CHD 19.1489
70 2DYR PEK 19.1489
71 5ZCO PEK 19.1489
72 4KVL PLM 32.6679
73 1M2Z BOG 33.3333
74 5M36 9SZ 42.1053
75 1YOK P6L 50
Pocket No.: 2; Query (leader) PDB : 5IKR; Ligand: ID8; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3G5S FAD 1.58014
2 5KDX GAL TNR 1.99637
3 1GNI OLA 2.17786
4 1VHD NAP 2.42588
5 1K7L 544 2.77778
6 3KV5 OGA 2.86885
7 5CDH TLA 2.97619
8 5L7G 6QE 4.59016
9 2WET FAD 5.08806
10 5K53 STE 5.34351
11 4V3I ASP LEU THR ARG PRO 6.22568
12 5TWO 7MV 6.61765
13 1FM9 570 6.61765
14 2PRG BRL 6.64207
15 2ALG DAO 7.6087
16 1RBL CAP 8.25688
17 5ECP JAA 13.9013
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