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Receptor
PDB id Resolution Class Description Source Keywords
3I9U 2.25 Å EC: 1.14.99.3 CRYSTAL STRUCTURE OF THE RAT HEME OXYGENASE (HO-1) IN COMPLE HEME BINDING DITHIOERYTHRITOL (DTE) RATTUS NORVEGICUS HEME OXYGENASE INHIBITOR ISOZYME OXIDOREDUCTASE ENDOPLASRETICULUM HEME IRON METAL-BINDING MICROSOME PHOSPHOPRO
Ref.: DIOXYGEN ACTIVATION FOR THE SELF-DEGRADATION OF HEM REACTION MECHANISM AND REGULATION OF HEME OXYGENASE INORG.CHEM. V. 49 3602 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTU A:2001;
Valid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
HEM A:300;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I9U 2.25 Å EC: 1.14.99.3 CRYSTAL STRUCTURE OF THE RAT HEME OXYGENASE (HO-1) IN COMPLE HEME BINDING DITHIOERYTHRITOL (DTE) RATTUS NORVEGICUS HEME OXYGENASE INHIBITOR ISOZYME OXIDOREDUCTASE ENDOPLASRETICULUM HEME IRON METAL-BINDING MICROSOME PHOSPHOPRO
Ref.: DIOXYGEN ACTIVATION FOR THE SELF-DEGRADATION OF HEM REACTION MECHANISM AND REGULATION OF HEME OXYGENASE INORG.CHEM. V. 49 3602 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3I9U - DTU C4 H10 O2 S2 C([C@H]([C....
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
Ligand no: 1; Ligand: DTU; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 DTT 1 1
2 DTU 1 1
3 DTV 1 1
4 DTO 0.5 0.703704
5 SGM 0.4375 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I9U; Ligand: DTU; Similar sites found with APoc: 231
This union binding pocket(no: 1) in the query (biounit: 3i9u.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2IYG FMN None
2 5FUI APY None
3 5J75 6GQ 0.760456
4 3QH2 3NM 0.904977
5 4KS7 X4Z 1.52091
6 1XHL NDP 1.52091
7 1HYH NAD 1.52091
8 2BKA NDP 1.65289
9 4DW4 U5P 1.79641
10 3LAD FAD 1.90114
11 2VVL FAD 1.90114
12 4WAS COO 1.90114
13 2P2V CSF 1.90114
14 3TKY SAH 1.90114
15 5AAV GW5 1.98413
16 2QV6 GTP 2.28137
17 5OJ7 AR6 2.28137
18 6F8A HIS 2.28137
19 4EN4 GT1 2.28137
20 4EN4 ATP 2.28137
21 4EN4 GT0 2.28137
22 5EXW 7DT 2.28137
23 5G4L NDP 2.28137
24 1YB5 NAP 2.28137
25 3ZG6 APR 2.28137
26 6HOY TSN 2.28137
27 4M52 FAD 2.28137
28 1Z45 NAD 2.28137
29 1VEM GLC GLC 2.28137
30 2Q8M AMP 2.28137
31 3QXV MTX 2.38095
32 1Z83 AP5 2.55102
33 3AL3 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 2.55319
34 3KYG 5GP 5GP 2.64317
35 4CZG QH3 2.6616
36 4CZG ADP 2.6616
37 2YCH ATP 2.6616
38 5YLT C7N 2.6616
39 4HE2 AMP 2.6616
40 2Q1S NAI 2.6616
41 4WPF 3SN 2.6616
42 5KOK R9T 2.6616
43 4MO4 ACP 2.6616
44 1DL5 SAH 2.6616
45 1U8V FAD 2.6616
46 3RSC TYD 2.6616
47 5YLT SFG 2.6616
48 3NYQ AMP 2.6616
49 3NYQ MCA 2.6616
50 1FP2 HMO 2.6616
51 4I4B 1CV 2.6616
52 1FP2 SAH 2.6616
53 4RVU NDP 2.71084
54 4WNP 3RJ 2.78746
55 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
56 4A2A ATP 3.04183
57 4A2B AGS 3.04183
58 5LJW ANP 3.04183
59 5J5Z FAD 3.04183
60 3RNM FAD 3.04183
61 3DLG GWE 3.04183
62 1TI7 NAP 3.04183
63 5DY5 5GR 3.04183
64 6A1G 9OL 3.04183
65 6EQS BV8 3.04183
66 3T4L ZEA 3.04183
67 1BZL FAD 3.04183
68 5USZ SKE 3.04183
69 2BPM 529 3.04183
70 1XRO LEU 3.04183
71 2GU8 796 3.04183
72 2VAP GDP 3.04183
73 2P3V SRT 3.04183
74 4L9Z COA 3.04183
75 4L9Z OXL 3.04183
76 5TO8 7FM 3.04183
77 2HJR APR 3.04183
78 1QF9 ALF 3.09278
79 1QF9 C5P 3.09278
80 1QF9 ADP 3.09278
81 3Q9N COA 3.16456
82 1VHT BA3 3.21101
83 4BUZ NAD 3.25203
84 4BUZ OAD 3.25203
85 4BUZ OCZ 3.25203
86 1YC5 NCA 3.25203
87 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 3.28947
88 4JSR 1NQ 3.42205
89 5ZCM NDP DTT 3.42205
90 1QM5 PLP 3.42205
91 4JDR FAD 3.42205
92 5GLN XYS 3.42205
93 1XKQ NDP 3.42205
94 1BGQ RDC 3.55556
95 1TLL FMN 3.80228
96 6GW4 CHO 3.80228
97 1V59 FAD 3.80228
98 1PZ0 NAP 3.80228
99 6GAS FAD 3.80228
100 3E8N VRA 3.80228
101 3E8N ATP 3.80228
102 4BGB ADP 3.80228
103 3U31 NAD 3.80228
104 3REU ATP 3.80228
105 5X8G S0N 3.91753
106 5ZFJ 9BF 3.96476
107 3ORF NAD 3.98406
108 6APV 3L4 4.16667
109 4UMX VVS 4.18251
110 4I5I NAD 4.18251
111 1HXD BTN 4.18251
112 3VNM SDD 4.18251
113 4KXQ APR 4.18251
114 3EYA FAD 4.18251
115 4DPL NAP 4.18251
116 3HBN UDP 4.18251
117 5KJW 53C 4.56274
118 4B1V LAB 4.56274
119 4B1V ATP 4.56274
120 4B1W ATP 4.56274
121 1MI3 NAD 4.56274
122 2PBD ATP 4.56274
123 2PAV ATP 4.56274
124 2A42 ATP 4.56274
125 3WCZ NAP 4.56274
126 1KXP ATP 4.56274
127 4H03 LAR 4.56274
128 4H03 ATP 4.56274
129 2FY3 CHT 4.56274
130 5ZZB ATP 4.56274
131 2QXL ATP 4.56274
132 1M9H NAD 4.56274
133 1GET NAP 4.56274
134 1GET FAD 4.56274
135 1O9P MLA 4.56274
136 4U7W NDP 4.56274
137 3ZLB ANP 4.56274
138 4IX4 ADP 4.56274
139 1YS4 NAP 4.56274
140 3O61 GDD 4.71204
141 2HJ3 FAD 4.8
142 2CSN CKI 4.94297
143 5XVG 8FX 4.94297
144 3CIP ATP 4.94297
145 5XWV NDP 4.94297
146 3MN7 ATP 4.94297
147 5XWV 8H6 4.94297
148 4K39 SAM 4.94297
149 1N83 CLR 4.94297
150 3MN9 ATP 4.94297
151 4K37 SAM 4.94297
152 5F3I 5UJ 4.94297
153 4NTD FAD 4.94297
154 1PS9 NAP 4.94297
155 5ZZA ATP 4.95868
156 1DZK PRZ 5.09554
157 5YEE ATP 5.14706
158 2RDE C2E 5.17928
159 2OD9 A1R NCA 5.32319
160 2QQF A1R 5.32319
161 1SZD APR 5.32319
162 2XZ3 MAL 5.32319
163 4RSL FAD 5.32319
164 1S7G NAD 5.5336
165 1OQC FAD 5.6
166 1NVM NAD 5.70342
167 2ZGY GDP 5.70342
168 3GGO NAI 5.70342
169 1GY8 NAD 5.70342
170 1XG5 NAP 5.70342
171 4A62 ANP 5.70342
172 1QY1 PRZ 5.74713
173 3OID NDP 5.81395
174 1JR8 FAD 5.98291
175 1M2K APR 6.0241
176 6ESN BWE 6.08365
177 1RO7 CSF 6.17761
178 2F5Z FAD 6.25
179 5U8U FAD 6.46388
180 4EMI NAD 6.46388
181 4EMI FAD 6.46388
182 5THQ NDP 6.46388
183 4GNI ATP 6.84411
184 1FEC FAD 6.84411
185 3QQA TCH 6.94444
186 1N46 PFA 6.97674
187 5XKT GNP 7
188 3GWN FAD 7.01754
189 6GNF QPS 7.22433
190 1KQF MGD 7.37327
191 5EIN NAP 7.40741
192 3WYJ H78 7.50988
193 5MBC FMN 7.60456
194 4ZLU 4PW 7.60456
195 4ZLU ADP 7.60456
196 3JYN NDP 7.60456
197 2RAB NAD 7.60456
198 2RAB FAD 7.60456
199 2HFN FMN 7.84314
200 5Y4R C2E 8.27586
201 1UMD TDP COI 8.36502
202 4EMJ FAD 8.41121
203 1N7G GDR 8.74525
204 1N7G NDP 8.74525
205 1RPN NDP 8.74525
206 4JD3 COA 9.5057
207 4J56 FAD 9.64912
208 2IYA UDP 9.88593
209 4RHE FMN 10.0478
210 2Q0L FAD 10.2662
211 3H7U NAP 10.6464
212 1GNI OLA 10.6464
213 2Z3Y F2N 10.6464
214 6AMI TRP 11.0266
215 6AM8 PLT 11.0266
216 4HDO GNP 11.3772
217 3MBG FAD 11.5108
218 4NTC FAD 12.9278
219 3U5S FAD 13.4921
220 3O55 FAD 13.6
221 4IEN GDP 14.1104
222 3DZ6 M8E 14.9254
223 4B3J COA 15.5894
224 6E2B PT7 15.7895
225 3G08 FEE 16.1616
226 1R9J TPP 18.2509
227 2A40 ATP 18.75
228 4B1X ATP 18.75
229 2GN4 UD1 23.9544
230 4PL8 ATP 42.4658
231 2FF3 ATP 46.6667
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