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 (30)
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 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
19 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
20 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
21 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
22 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
23 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
24 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
25 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
26 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
27 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
28 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
29 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
30 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
50% Homology Family (30)
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 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
19 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
20 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
21 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
22 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
23 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
24 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
25 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
26 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
27 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
28 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
29 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
30 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
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: 28
This union binding pocket(no: 1) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q2Y ADP 0.03818 0.42376 1.63488
2 2Q2Y MKR 0.03818 0.42376 1.63488
3 4BNU 9KQ 0.001436 0.45336 2.60223
4 3F3E LEU 0.03647 0.40239 2.6975
5 12AS AMP 0.02039 0.40388 2.72727
6 1KNY KAN 0.01712 0.40031 2.7668
7 3FYS PLM 0.01257 0.40981 2.85714
8 5K52 OCD 0.005855 0.42243 3.01887
9 5C2H 4PX 0.03968 0.40051 3.31492
10 4GFD 0YB 0.01996 0.40009 3.41463
11 3TL1 JRO 0.003934 0.40089 3.77358
12 3WCA FPS 0.01431 0.41143 4.10959
13 3E8T UQ8 0.01155 0.44076 4.54545
14 3W54 RNB 0.004164 0.42369 4.86322
15 3W9K MYR 0.01042 0.40089 5.03597
16 4OIV XX9 0.03992 0.4013 5.75221
17 5LJ0 6XX 0.01484 0.40782 6.15385
18 1N8V BDD 0.01236 0.42091 6.25
19 5IR4 ZPE 0.02704 0.41272 6.71506
20 5L2J 70E 0.03578 0.42101 7.14286
21 5L2J 6UL 0.03406 0.42101 7.14286
22 5U3B 7TD 0.01762 0.40961 9.36455
23 4F7E 0SH 0.03149 0.40661 10.2041
24 3KP6 SAL 0.007247 0.40975 12.5828
25 3QUZ QUV 0.03963 0.41034 13.278
26 5NTW 98N 0.02517 0.40313 15
27 5LWY OLB 0.002297 0.43126 15.8879
28 2DYR PEK 0.02665 0.40189 19.1489
29 1YOK P6L 0.02043 0.41324 50
Pocket No.: 2; Query (leader) PDB : 5IKR; Ligand: ID8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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