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 DTV 1 1
2 DTU 1 1
3 DTT 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: 145
This union binding pocket(no: 1) in the query (biounit: 3i9u.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IYG FMN 0.002382 0.44702 None
2 5FUI APY 0.01062 0.40734 None
3 5J75 6GQ 0.02907 0.40363 0.760456
4 3QH2 3NM 0.006174 0.41242 0.904977
5 4KS7 X4Z 0.01801 0.40834 1.52091
6 1HYH NAD 0.03497 0.403 1.52091
7 2BKA NDP 0.02178 0.40661 1.65289
8 4DW4 U5P 0.009177 0.41573 1.79641
9 2VVL FAD 0.02794 0.42005 1.90114
10 2P2V CSF 0.01634 0.41203 1.90114
11 3TKY SAH 0.02032 0.40017 1.90114
12 5AAV GW5 0.04321 0.41507 1.98413
13 2QV6 GTP 0.003685 0.45678 2.28137
14 1YB5 NAP 0.03077 0.40835 2.28137
15 3ZG6 APR 0.01516 0.40773 2.28137
16 4M52 FAD 0.04082 0.40191 2.28137
17 1Z45 NAD 0.04217 0.40187 2.28137
18 2Q8M AMP 0.0201 0.40014 2.28137
19 3QXV MTX 0.01757 0.40276 2.38095
20 1Z83 AP5 0.01086 0.43798 2.55102
21 3KYG 5GP 5GP 0.01369 0.4214 2.64317
22 4CZG QH3 0.001749 0.48861 2.6616
23 4CZG ADP 0.001669 0.48861 2.6616
24 2YCH ATP 0.003785 0.44063 2.6616
25 2Q1S NAI 0.02078 0.42313 2.6616
26 4MO4 ACP 0.02204 0.41091 2.6616
27 1DL5 SAH 0.04015 0.40919 2.6616
28 3RSC TYD 0.02092 0.4075 2.6616
29 3NYQ MCA 0.04186 0.40494 2.6616
30 3NYQ AMP 0.04356 0.40494 2.6616
31 1U8V FAD 0.04209 0.40198 2.6616
32 4I4B 1CV 0.04453 0.40088 2.6616
33 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01371 0.40641 2.92887
34 4A2A ATP 0.0009883 0.47969 3.04183
35 4A2B AGS 0.001096 0.47688 3.04183
36 5LJW ANP 0.002198 0.45368 3.04183
37 1ZMD FAD 0.006739 0.44972 3.04183
38 1TI7 NAP 0.01109 0.42515 3.04183
39 3RNM FAD 0.01856 0.42056 3.04183
40 1XRO LEU 0.03977 0.40865 3.04183
41 2GU8 796 0.03708 0.40678 3.04183
42 2VAP GDP 0.02617 0.40665 3.04183
43 4L9Z OXL 0.02406 0.40472 3.04183
44 4L9Z COA 0.02516 0.40472 3.04183
45 5TO8 7FM 0.0348 0.4035 3.04183
46 2HJR APR 0.03074 0.40111 3.04183
47 1QF9 C5P 0.008223 0.45057 3.09278
48 3Q9N COA 0.03409 0.40414 3.16456
49 1VHT BA3 0.012 0.41593 3.21101
50 4BUZ NAD 0.01622 0.41608 3.25203
51 4BUZ OCZ 0.01872 0.41608 3.25203
52 4BUZ OAD 0.01872 0.41608 3.25203
53 1YC5 NCA 0.02547 0.40795 3.25203
54 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02888 0.40496 3.28947
55 4JSR 1NQ 0.01799 0.44141 3.42205
56 1QM5 PLP 0.04683 0.41964 3.42205
57 2RHW C0E 0.02866 0.40583 3.42205
58 1BGQ RDC 0.01529 0.40866 3.55556
59 1V59 FAD 0.01652 0.43261 3.80228
60 1PZ0 NAP 0.01161 0.41742 3.80228
61 3E8N ATP 0.02453 0.4091 3.80228
62 4BGB ADP 0.01946 0.40817 3.80228
63 3REU ATP 0.02372 0.40259 3.80228
64 5X8G S0N 0.03938 0.42444 3.91753
65 3ORF NAD 0.04625 0.40175 3.98406
66 4I5I NAD 0.01215 0.424 4.18251
67 1HXD BTN 0.01808 0.41731 4.18251
68 4KXQ APR 0.01171 0.4161 4.18251
69 3EYA FAD 0.04661 0.40719 4.18251
70 3HBN UDP 0.0207 0.40102 4.18251
71 2Q97 ATP 0.01877 0.43744 4.56274
72 5KJW 53C 0.002718 0.43576 4.56274
73 4B1W ATP 0.006734 0.43161 4.56274
74 2A42 ATP 0.01039 0.42467 4.56274
75 3WCZ NAP 0.01725 0.42333 4.56274
76 1KXP ATP 0.01052 0.42326 4.56274
77 2FY3 CHT 0.03164 0.41981 4.56274
78 1O9P MLA 0.01525 0.40764 4.56274
79 4U7W NDP 0.0203 0.40671 4.56274
80 3ZLB ANP 0.01795 0.40479 4.56274
81 4KWI NAP 0.04572 0.40291 4.56274
82 4KWI 1TJ 0.04717 0.40291 4.56274
83 1YS4 NAP 0.02439 0.40049 4.56274
84 2HJ3 FAD 0.02037 0.40203 4.8
85 2CSN CKI 0.00691 0.43973 4.94297
86 3MN7 ATP 0.01194 0.41879 4.94297
87 2X4Z X4Z 0.01584 0.41426 4.94297
88 4K39 SAM 0.01124 0.41296 4.94297
89 1N83 CLR 0.02464 0.41174 4.94297
90 3MN9 ATP 0.01475 0.41139 4.94297
91 4K37 SAM 0.01405 0.40786 4.94297
92 5F3I 5UJ 0.02551 0.40665 4.94297
93 4NTD FAD 0.04894 0.40252 4.94297
94 1PS9 NAP 0.03001 0.40249 4.94297
95 1DZK PRZ 0.02443 0.40603 5.09554
96 2OD9 A1R NCA 0.01485 0.42125 5.32319
97 2QQF A1R 0.01433 0.41484 5.32319
98 1SZD APR 0.02938 0.40672 5.32319
99 1S7G NAD 0.02186 0.41349 5.5336
100 1NVM NAD 0.002136 0.46962 5.70342
101 1GY8 NAD 0.01997 0.4158 5.70342
102 1XG5 NAP 0.03119 0.40328 5.70342
103 4A62 ANP 0.02987 0.4006 5.70342
104 1JR8 FAD 0.004376 0.44322 5.98291
105 1M2K APR 0.02472 0.40261 6.0241
106 1RO7 CSF 0.01774 0.41008 6.17761
107 2F5Z FAD 0.00826 0.44271 6.25
108 5U8U FAD 0.01253 0.44799 6.46388
109 4EMI FAD 0.01242 0.43829 6.46388
110 4EMI NAD 0.02214 0.43829 6.46388
111 5FAL SKT 0.02084 0.4326 6.46388
112 5FAL COA 0.02084 0.4326 6.46388
113 4GNI ATP 0.02665 0.4065 6.84411
114 1FEC FAD 0.04461 0.40434 6.84411
115 3QQA TCH 0.01347 0.41443 6.94444
116 4ZLU ADP 0.007837 0.44432 7.60456
117 4ZLU 4PW 0.007837 0.44432 7.60456
118 3JYN NDP 0.02174 0.41886 7.60456
119 2RAB NAD 0.04715 0.40903 7.60456
120 2RAB FAD 0.02991 0.40903 7.60456
121 1UMD TDP COI 0.04998 0.40123 8.36502
122 4EMJ FAD 0.01111 0.43362 8.41121
123 1N7G NDP 0.0461 0.42101 8.74525
124 1N7G GDR 0.03589 0.42101 8.74525
125 4JD3 COA 0.04536 0.40854 9.5057
126 4J56 FAD 0.04306 0.40454 9.64912
127 2IYA UDP 0.01225 0.41134 9.88593
128 2Q0L FAD 0.04389 0.40703 10.2662
129 3H7U NAP 0.01672 0.42076 10.6464
130 2Z3Y F2N 0.04699 0.40584 10.6464
131 5IXJ THR 0.01133 0.43403 11.0266
132 4HDO GNP 0.03214 0.40618 11.3772
133 3MBG FAD 0.01387 0.41818 11.5108
134 4NTC FAD 0.03332 0.41403 12.9278
135 3U5S FAD 0.03764 0.40143 13.4921
136 3O55 FAD 0.02069 0.40608 13.6
137 4IEN GDP 0.007757 0.43735 14.1104
138 3DZ6 M8E 0.01071 0.41447 14.9254
139 3G08 FEE 0.03751 0.43147 16.1616
140 1R9J TPP 0.02419 0.41503 18.2509
141 4B1Y ATP 0.00613 0.43984 18.75
142 2A40 ATP 0.00851 0.43142 18.75
143 4B1X ATP 0.008692 0.42998 18.75
144 4PL8 ATP 0.01265 0.41699 42.4658
145 2FF3 ATP 0.0107 0.42345 46.6667
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