Receptor
PDB id Resolution Class Description Source Keywords
4O1Z 2.4 Å EC: 1.14.99.1 CRYSTAL STRUCTURE OF OVINE CYCLOOXYGENASE-1 COMPLEX WITH MEL OVIS ARIES DIOXYGENASE PEROXIDASE NSAIDS GLYCOSYLATION MEMBRANE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: OXICAMS BIND IN A NOVEL MODE TO THE CYCLOOXYGENASE SITE VIA A TWO-WATER-MEDIATED H-BONDING NETWORK. J.BIOL.CHEM. V. 289 6799 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG E:1;
C:1;
D:1;
F:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG B:802;
A:802;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
HEM B:801;
A:801;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MXM B:807;
A:807;
 Valid;
Valid;
 none;
none;
 ic50 = 990 nM
351.401 C14 H13 N3 O4 S2 Cc1cn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O1Z 2.4 Å EC: 1.14.99.1 CRYSTAL STRUCTURE OF OVINE CYCLOOXYGENASE-1 COMPLEX WITH MEL OVIS ARIES DIOXYGENASE PEROXIDASE NSAIDS GLYCOSYLATION MEMBRANE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: OXICAMS BIND IN A NOVEL MODE TO THE CYCLOOXYGENASE SITE VIA A TWO-WATER-MEDIATED H-BONDING NETWORK. J.BIOL.CHEM. V. 289 6799 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
2 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
3 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6OFY - BOG C14 H28 O6 CCCCCCCCO[....
2 3KRK - AKR C3 H4 O2 C=CC(=O)O
3 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
4 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
5 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
6 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
7 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
8 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
9 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
10 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
11 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
12 3HS5 - AKR C3 H4 O2 C=CC(=O)O
13 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
14 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
15 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
16 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
17 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
18 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
19 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
20 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
21 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
22 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
23 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
24 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
25 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
26 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
27 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
28 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
29 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
30 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
31 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
32 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6OFY - BOG C14 H28 O6 CCCCCCCCO[....
2 3KRK - AKR C3 H4 O2 C=CC(=O)O
3 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
4 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
5 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
6 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
7 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
8 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
9 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
10 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
11 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
12 3HS5 - AKR C3 H4 O2 C=CC(=O)O
13 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
14 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
15 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
16 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
17 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
18 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
19 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
20 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
21 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
22 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
23 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
24 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
25 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
26 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
27 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
28 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
29 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
30 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
31 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
32 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MXM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MXM 1 1
2 ICD 0.578947 0.948052
Similar Ligands (3D)
Ligand no: 1; Ligand: MXM; Similar ligands found: 87
No: Ligand Similarity coefficient
1 27F 0.9069
2 1UZ 0.9024
3 1UR 0.9017
4 QUE 0.9005
5 A63 0.8961
6 08C 0.8941
7 1V0 0.8936
8 97K 0.8929
9 W2E 0.8920
10 1UT 0.8897
11 338 0.8896
12 6BK 0.8895
13 KMP 0.8887
14 5WW 0.8885
15 LU2 0.8884
16 NAR 0.8883
17 E8Z 0.8851
18 BL4 0.8845
19 F36 0.8843
20 20D 0.8839
21 29F 0.8837
22 DFL 0.8831
23 1V1 0.8828
24 A73 0.8826
25 F08 0.8825
26 SDN 0.8824
27 SAK 0.8822
28 8M5 0.8814
29 A64 0.8811
30 25F 0.8803
31 BIT 0.8801
32 06R 0.8795
33 P34 0.8785
34 3WL 0.8785
35 E98 0.8785
36 E92 0.8784
37 BL7 0.8778
38 1V8 0.8776
39 HCC 0.8768
40 CWE 0.8763
41 MRE 0.8762
42 IY5 0.8755
43 RGK 0.8754
44 AGI 0.8748
45 SZ5 0.8746
46 O53 0.8745
47 91F 0.8742
48 2ZI 0.8738
49 68C 0.8737
50 3F4 0.8735
51 6JM 0.8732
52 MYU 0.8731
53 BL6 0.8730
54 Q7U 0.8722
55 31F 0.8718
56 M3W 0.8716
57 O9Z 0.8714
58 FSE 0.8707
59 7LU 0.8706
60 FNT 0.8706
61 J8D 0.8697
62 XAV 0.8694
63 H2W 0.8685
64 E9L 0.8685
65 HUL 0.8681
66 CDJ 0.8678
67 6JP 0.8677
68 797 0.8672
69 W8L 0.8664
70 4KN 0.8654
71 4P9 0.8646
72 GEN 0.8643
73 KN1 0.8642
74 VT3 0.8636
75 NKI 0.8631
76 1VG 0.8617
77 6B5 0.8602
78 T5J 0.8599
79 GN5 0.8596
80 CUE 0.8595
81 UAY 0.8593
82 I0G 0.8587
83 7FC 0.8581
84 1R5 0.8579
85 MBT 0.8579
86 196 0.8572
87 57U 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O1Z; Ligand: MXM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4o1z.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O1Z; Ligand: MXM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4o1z.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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