Receptor
PDB id Resolution Class Description Source Keywords
1CVU 2.4 Å EC: 1.14.99.1 CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYG ACTIVE SITE OF COX-2 MUS MUSCULUS COX-2 CYCLOOXYGENASE PROSTAGLANDIN ARACHIDONATE ENDOPEROOXIDOREDUCTASE-PEPTIDE COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE STEREOCHEMISTRY OF THE CYCLOOXYGENASE REACTION. NATURE V. 405 97 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACD A:701;
B:2701;
Valid;
Valid;
none;
none;
submit data
304.467 C20 H32 O2 CCCCC...
BOG A:702;
A:703;
A:704;
B:2702;
B:2704;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
NAG A:681;
B:2681;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:661;
B:2661;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG MAN MAN A:671;
B:2671;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
THR LYS THR ALA THR ILE ASN ALA SER F:2595;
Valid;
none;
submit data
907.013 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LN0 2.2 Å EC: 1.14.99.1 STRUCTURE OF COMPOUND 5C-S BOUND AT THE ACTIVE SITE OF COX-2 MUS MUSCULUS COX2 COX-2 PGH2S-2 CYCLOOXYGENASE-2 DIOXYGENASE DISULFIENDOPLASMIC RETICULUM FATTY ACID BIOSYNTHESIS GLYCOPROTEIIRON LIPID SYNTHESIS MEMBRANE METAL-BINDING MICROSOME OXIDOREDUCTASE PEROXIDASE PHOSPHOPROTEIN PROSTAGLANDIN BIOSYNTHESIS
Ref.: THE NOVEL BENZOPYRAN CLASS OF SELECTIVE CYCLOOXYGEN INHIBITORS. PART 2: THE SECOND CLINICAL CANDIDATE H SHORTER AND FAVORABLE HUMAN HALF-LIFE. BIOORG.MED.CHEM.LETT. V. 20 7159 2010
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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....
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: 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
Ligand no: 2; Ligand: THR LYS THR ALA THR ILE ASN ALA SER; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 THR LYS THR ALA THR ILE ASN ALA SER 1 1
2 SER ALA LYS ILE ASP ASN LEU ASP 0.508621 0.94
3 THR ILE THR SER 0.505618 0.854167
4 VAL THR THR ASP ILE GLN VAL LYS VAL 0.495575 0.918367
5 SER LEU ALA ASN THR VAL ALA THR LEU 0.495327 0.857143
6 ALA THR LYS ILE ASP ASN LEU ASP 0.486957 0.92
7 THR PHE LYS LYS THR ASN 0.486239 0.846154
8 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.486239 0.92
9 SER LEU LYS ILE ASP ASN LEU ASP 0.478261 0.94
10 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.474576 0.921569
11 SER LEU TYR ASN THR ILE ALA THR LEU 0.471074 0.8
12 SER ASP LYS ILE ASP ASN LEU ASP 0.469565 0.94
13 SER LEU PHE ASN THR ILE ALA VAL LEU 0.467742 0.846154
14 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.46281 0.86
15 SER LEU LYS ILE ASP ASN GLU ASP 0.454545 0.94
16 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.452174 0.78
17 ASP LEU LYS ILE ASP ASN LEU ASP 0.448276 0.86
18 ALA LEU LYS ILE ASP ASN LEU ASP 0.447368 0.86
19 SER LEU LYS ILE ASP ASN MET ASP 0.443548 0.87037
20 ASP GLU VAL THR SER THR THR SER SER SER 0.44 0.77551
21 ALA SER ASN GLU ASN ALA GLU THR MET 0.439655 0.849057
22 ALA ASP LYS ILE ASP ASN LEU ASP 0.438596 0.86
23 ALA LYS ALA ILE ALA 0.435644 0.729167
24 ALA SER ASN GLU ASN ILE GLU THR MET 0.432203 0.867925
25 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.426471 0.857143
26 SER ILE ILE ASN PHE GLU LYS LEU 0.425197 0.903846
27 SER ARG LYS ILE ASP ASN LEU ASP 0.425197 0.824561
28 ASP GLU LEU GLU ILE LYS ALA TYR 0.418605 0.732143
29 LYS ALA THR LYS MLY 0.418367 0.719298
30 SER LEU PHE ASN THR VAL ALA THR LEU 0.416 0.807692
31 ALA LEU LYS ILE ASP ASN MET ASP 0.414634 0.796296
32 ALA SER ASN SER ILE ALA SER GLY 0.412844 0.877551
33 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.410256 0.754717
34 LEU LYS THR LYS LEU LEU 0.409524 0.82
35 THR LYS CYS VAL VAL MET 0.409091 0.811321
36 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.408 0.762712
37 SER HIS LYS ILE ASP ASN LEU ASP 0.407407 0.79661
38 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.405797 0.704918
39 SER LEU TYR ASN THR VAL ALA THR LEU 0.404762 0.763636
40 GLU ASN ASP LYS TRP ALA SER 0.40458 0.745763
41 LYS ALA VAL PHE ASN PHE ALA THR MET 0.401515 0.775862
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 3ln0.bio2) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X8D AVI 0.04813 0.40208 1.566
2 1JNQ EGT 0.01774 0.41011 1.70358
3 2GMH UQ5 0.01097 0.40793 1.71233
4 5F2T PLM 0.0187 0.41222 2.27273
5 3WMX THR 0.008541 0.44757 2.7933
6 4UBS DIF 0.03242 0.41548 4.3257
7 2FDW D3G 0.01895 0.42664 4.41176
8 3FU7 3DM 0.02971 0.41051 4.47227
9 4V3I ASP LEU THR ARG PRO 0.03393 0.41185 4.66926
10 1TV5 N8E 0.01025 0.45391 5.19187
11 5K53 STE 0.001791 0.44982 5.34351
12 3PEV IHP 0.03027 0.44022 5.85106
13 5OCA 9QZ 0.0472 0.41029 6.30252
14 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.04739 0.40164 6.66667
15 4URN NOV 0.00373 0.46957 7.11111
16 3R9V DXC 0.01065 0.4163 10.4895
17 5LX9 OLB 0.00732 0.43591 10.5634
18 1X8D RNS 0.04298 0.41143 12.5
19 3RV5 DXC 0.008182 0.43827 16.8539
20 1N13 AG2 0.01387 0.44072 28.8462
21 4KVL PLM 0.002574 0.43573 30.3237
Pocket No.: 2; Query (leader) PDB : 3LN0; Ligand: 52B; 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: 3ln0.bio2) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ln0.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found: 20
This union binding pocket(no: 4) in the query (biounit: 3ln0.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.03872 0.43206 1.14723
2 3B6C SDN 0.006235 0.46558 1.7094
3 3HR1 PF9 0.00921 0.42219 2.63158
4 1IXE CIT 0.01925 0.43682 2.65252
5 1K7L 544 0.0113 0.4074 2.77778
6 4GBD MCF 0.01221 0.41652 3.27511
7 5MOB A8S 0.03995 0.41282 3.44828
8 1M2Z BOG 0.02182 0.43678 3.50195
9 4RW3 SHV 0.04816 0.41345 3.97351
10 1Q8A HCS 0.04258 0.41935 4.41696
11 1UNQ 4IP 0.02067 0.43707 4.8
12 3RY9 1CA 0.0234 0.41185 6.8
13 3OKI OKI 0.02199 0.40737 7.29614
14 1YRX FMN 0.01255 0.42853 8.26446
15 2OBM ADP 0.01027 0.45862 8.64553
16 1G27 BB1 0.03426 0.40367 8.92857
17 4JMU 1ML 0.03992 0.4203 12.5
18 5TDC NMM ILE PHE SER 0.01813 0.44212 13.1579
19 3V78 ET 0.03117 0.41513 13.9423
20 4OAS 2SW 0.02501 0.41673 16.6667
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