Receptor
PDB id Resolution Class Description Source Keywords
3K4F 2.17 Å EC: 1.14.99.3 X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 IN COMPLEX WITH 4-PHENYL-1-(1H-1,2,4-TRIAZOL-1-YL)-2-BUTANONE HOMO SAPIENS HEME OXYGENASE-1 INHIBITOR COMPLEX ALPHA HELICES ENDOPLASMIC RETICULUM HEME IRON METAL-BINDING MICROSOME OXIDOREDUCTASE PHOSPHOPROTEIN POLYMORPHISM
Ref.: HEME OXYGENASE INHIBITION BY 2-OXY-SUBSTITUTED 1-AZOLYL-4-PHENYLBUTANES: EFFECT OF VARIATION OF THE AZOLE MOIETY. X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 IN COMPLEX WITH 4-PHENYL-1-(1H-1,2,4-TRIAZOL-1-YL)-2-BUTANONE. CHEM.BIOL.DRUG DES.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:300;
B:300;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
HEZ A:401;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C(CCC...
Q86 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
215.251 C12 H13 N3 O c1ccc...
SO4 A:402;
B:402;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HOK 2.19 Å EC: 1.14.99.3 X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 WITH (2R, 4S)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL) M ETHYL]-4[((5-TRIFLUOROMETHYLPYRIDIN-2-YL)THIO)METHYL]-1,3-DI OXOLANE: A NOVEL, INDUCIBLE BINDING MODE HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ALPHA HELICES ENDOPLASMIC RETICULUM HEME IRON METAL-BINDING MICROSOME OXIDOREDUCTASE PHOSPHOPROTEIN POLYMORPHISM
Ref.: X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 WITH (2R,4S)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-4[((5-TRIFLUOROMETHYLPYRIDIN-2-YL)THIO)METHYL]-1,3-DIOXOLANE: A NOVEL, INDUCIBLE BINDING MODE. J.MED.CHEM. V. 5
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HOK ic50 = 2.1 uM Q80 C22 H21 Cl F3 N3 O2 S c1cc(ccc1C....
2 3K4F - Q86 C12 H13 N3 O c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I9U - DTU C4 H10 O2 S2 C([C@H]([C....
2 3HOK ic50 = 2.1 uM Q80 C22 H21 Cl F3 N3 O2 S c1cc(ccc1C....
3 3K4F - Q86 C12 H13 N3 O c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5UCA - DAO C12 H24 O2 CCCCCCCCCC....
2 5UC9 - MYR C14 H28 O2 CCCCCCCCCC....
3 3I9U - DTU C4 H10 O2 S2 C([C@H]([C....
4 3HOK ic50 = 2.1 uM Q80 C22 H21 Cl F3 N3 O2 S c1cc(ccc1C....
5 3K4F - Q86 C12 H13 N3 O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q86; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q86 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Q86; Similar ligands found: 99
No: Ligand Similarity coefficient
1 REG 0.9292
2 JF5 0.9249
3 49G 0.9231
4 8CV 0.9173
5 S0B 0.9127
6 BZM 0.9125
7 0OM 0.9114
8 PHQ ALA 0.9103
9 N9M 0.9103
10 PHQ DAL 0.9084
11 PZX 0.9072
12 BSU 0.9071
13 JP5 0.9063
14 1PB 0.9056
15 3CX 0.9044
16 TBJ 0.9040
17 IPJ 0.9033
18 HPX 0.9026
19 49Z 0.9006
20 PHE ALA 0.8994
21 RDY 0.8982
22 JON 0.8961
23 HPK 0.8936
24 0QA 0.8926
25 KPV 0.8900
26 3S9 0.8888
27 JOT 0.8880
28 G8V 0.8874
29 RDV 0.8870
30 B7U 0.8849
31 HGK 0.8847
32 NRG 0.8845
33 9JH 0.8840
34 00G 0.8837
35 5NR 0.8831
36 1Q2 0.8822
37 SZA 0.8822
38 F41 0.8820
39 4VC 0.8812
40 FZ3 0.8809
41 M5A 0.8805
42 OX3 0.8791
43 2E5 0.8781
44 GG8 0.8777
45 4P9 0.8774
46 OGY 0.8773
47 9VQ 0.8771
48 A7Q 0.8770
49 P93 0.8766
50 HPF 0.8766
51 JVB 0.8762
52 5TO 0.8758
53 ZE7 0.8754
54 HCC 0.8753
55 L02 0.8740
56 GB2 0.8735
57 6FG 0.8734
58 S45 0.8733
59 JW2 0.8726
60 KAP 0.8726
61 IJ6 0.8723
62 HDI 0.8720
63 GJG 0.8713
64 OGM 0.8707
65 FQY 0.8706
66 R7T 0.8700
67 2E4 0.8697
68 D9L 0.8696
69 2E7 0.8690
70 6C4 0.8689
71 FTK 0.8688
72 F91 0.8683
73 GGG 0.8675
74 NHP 0.8662
75 HH7 0.8662
76 M25 0.8662
77 4JW 0.8660
78 OJP 0.8657
79 AZU 0.8648
80 GB6 0.8646
81 2E6 0.8645
82 PRO GLY ALA 0.8641
83 RPI 0.8637
84 6FR 0.8629
85 HE1 0.8625
86 F7L 0.8616
87 OA5 0.8615
88 NBB 0.8604
89 4Z0 0.8596
90 HL6 0.8593
91 D4G 0.8586
92 CMZ 0.8582
93 G50 0.8579
94 QTK 0.8572
95 SB7 0.8563
96 RO3 0.8555
97 NK5 0.8554
98 NPG 0.8530
99 2WP 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HOK; Ligand: Q80; 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: 3hok.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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