Receptor
PDB id Resolution Class Description Source Keywords
5ikq 2.41 Å EC: 1.14.99.1 THE STRUCTURE OF MECLOFENAMIC ACID BOUND TO HUMAN CYCLOOXYGE HOMO SAPIENS COX MECLOFENAMIC 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
JMS A:602;
B:602;
 Valid;
Valid;
 none;
none;
 submit data
296.149 C14 H11 Cl2 N O2 Cc1cc...
NAG NAG MAN MAN D:1;
C:1;
 Invalid;
Invalid;
 none;
none;
 submit data
n/a n/a
NAG B:603;
B:608;
A:603;
A:608;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
BOG A:601;
 Invalid;
 none;
 submit data
292.369 C14 H28 O6 CCCCC...
COH B:601;
A:609;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
619.575 C34 H32 Co N4 O4 Cc1c2...
AKR A:610;
B:609;
B:610;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
72.063 C3 H4 O2 C=CC(...
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 (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: JMS; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 JMS 1 1
2 CJZ 0.5 0.852941
3 17C 0.5 0.757576
4 TLF 0.491803 0.966667
5 8S3 0.472222 0.652174
6 P2C 0.461538 0.74359
7 ID8 0.459016 0.806452
8 EHO 0.45614 0.8
9 EH6 0.447761 0.935484
10 EHU 0.43662 0.909091
11 644 0.431034 0.714286
12 683 0.428571 0.787879
13 JZE 0.416667 0.604167
14 JZD 0.416667 0.604167
15 EHR 0.415385 0.774194
Similar Ligands (3D)
Ligand no: 1; Ligand: JMS; Similar ligands found: 118
No: Ligand Similarity coefficient
1 6J3 0.9599
2 8P3 0.9471
3 DIF 0.9240
4 BNY 0.9237
5 6PB 0.9231
6 6EN 0.9214
7 5E4 0.9198
8 3B4 0.9187
9 636 0.9144
10 2GD 0.9096
11 XZ8 0.9091
12 LUR 0.9054
13 43S 0.9052
14 4K2 0.9017
15 J47 0.9014
16 43U 0.9013
17 ABJ 0.8991
18 AKD 0.8970
19 BGC OXZ 0.8965
20 AJD 0.8954
21 2LX 0.8946
22 XIF XYP 0.8940
23 RVB 0.8927
24 BP6 0.8924
25 ADN 0.8917
26 AYS 0.8909
27 GPK 0.8906
28 Z2T 0.8897
29 3WJ 0.8895
30 AFX 0.8878
31 TCL 0.8872
32 64I 0.8870
33 X29 0.8866
34 Z16 0.8864
35 Z15 0.8861
36 KCH 0.8859
37 25O 0.8858
38 XYP XIF 0.8849
39 0GA 0.8847
40 GPU 0.8833
41 43F 0.8828
42 EAJ 0.8824
43 IMB 0.8818
44 LM7 0.8817
45 FUC GAL 0.8816
46 Q2R 0.8813
47 DKZ 0.8811
48 145 0.8810
49 Z57 0.8810
50 DBS 0.8807
51 BP3 0.8800
52 5N5 0.8799
53 DK4 0.8799
54 IMV 0.8790
55 BIE 0.8789
56 AB3 0.8788
57 NOC 0.8773
58 GPQ 0.8772
59 FNA 0.8766
60 FB4 0.8764
61 TCC 0.8763
62 I0D 0.8759
63 MEX 0.8753
64 XYP AHR 0.8752
65 5UD 0.8752
66 SLY 0.8751
67 6J9 0.8748
68 ARJ 0.8747
69 SRE 0.8743
70 A7M 0.8736
71 D1M 0.8729
72 MG7 0.8729
73 9FN 0.8727
74 SOV 0.8724
75 A7K 0.8722
76 7ZL 0.8720
77 URI 0.8719
78 H7S 0.8718
79 12R 0.8715
80 JA3 0.8708
81 GLC GAL 0.8705
82 3AD 0.8705
83 38B 0.8704
84 QZ8 0.8699
85 3RP 0.8697
86 GLC GLC 0.8692
87 C0H 0.8687
88 BGC GAL 0.8682
89 PW1 0.8681
90 69K 0.8667
91 THM 0.8665
92 ELH 0.8660
93 A4V 0.8658
94 2FA 0.8655
95 NFK 0.8643
96 1FL 0.8642
97 DKX 0.8638
98 DCZ 0.8635
99 S0I 0.8634
100 4E5 0.8629
101 FLF 0.8626
102 SNI 0.8614
103 XYS XYP 0.8609
104 AX8 0.8604
105 K3Y 0.8601
106 R9G 0.8601
107 A6H 0.8598
108 RAB 0.8597
109 27M 0.8593
110 F9W 0.8591
111 56N 0.8584
112 AZC 0.8580
113 GMP 0.8579
114 TAL 0.8572
115 9PL 0.8558
116 3CA 0.8557
117 52B 0.8553
118 XYA 0.8547
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5IKR; Ligand: ID8; 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: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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