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Receptor
PDB id Resolution Class Description Source Keywords
5UC9 1.9 Å EC: 1.14.14.18 CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-2 IN COMPLEX WITH HOMO SAPIENS HEME OXYGENASE MYRISTIC ACID OXIDOREDUCTASE
Ref.: HEME OXYGENASE 2 BINDS MYRISTATE TO REGULATE RETROV ASSEMBLY AND TLR4 SIGNALING. CELL HOST MICROBE V. 21 220 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:301;
D:301;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
228.371 C14 H28 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UC9 1.9 Å EC: 1.14.14.18 CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-2 IN COMPLEX WITH HOMO SAPIENS HEME OXYGENASE MYRISTIC ACID OXIDOREDUCTASE
Ref.: HEME OXYGENASE 2 BINDS MYRISTATE TO REGULATE RETROV ASSEMBLY AND TLR4 SIGNALING. CELL HOST MICROBE V. 21 220 2017
Members (2)
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....
70% Homology Family (2)
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....
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: MYR; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found with APoc: 251
This union binding pocket(no: 1) in the query (biounit: 5uc9.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 5N1X 8HH None
3 1UO5 PIH None
4 2ALG HP6 None
5 2ALG DAO None
6 4WN5 MVC None
7 4F4S EFO None
8 4WG0 CHD None
9 5JF2 SF7 None
10 1LQY BB2 None
11 3G5K BB2 None
12 1UVC STE None
13 1ZEI CRS None
14 2EW5 Y12 None
15 6CB2 OLC 0.884956
16 2P4Y C03 0.884956
17 5LNW RP5 0.884956
18 3UP3 XCA 1.32743
19 4OAR 2S0 1.32743
20 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.76991
21 3VRV YSD 1.76991
22 5B0W 22B 1.76991
23 3WBG 2AN 1.96078
24 1X0P FAD 2.0979
25 5TVI O8N 2.17391
26 2Z7I 742 2.21239
27 5OSW DIU 2.21239
28 3NRR D16 2.21239
29 2CIX CEJ 2.21239
30 2I0G I0G 2.21239
31 1UDY CS8 2.21239
32 3O01 DXC 2.21239
33 1U3R 338 2.21239
34 3W54 RNB 2.21239
35 5X9D 80F 2.21239
36 1YOK P6L 2.21239
37 5NDF UDP 2.21239
38 5NDF LU2 2.21239
39 4EI7 GDP 2.21239
40 1UPF URF 2.23214
41 3QLM PLM 2.41935
42 3D9F FAD 2.51142
43 3D9F N6C 2.51142
44 1Q1Y BB2 2.6178
45 3AI3 SOE 2.65487
46 4OKZ 3E9 2.65487
47 2YAY DUP 2.65487
48 2NX1 RP5 2.65487
49 2NX1 PEP 2.65487
50 3MKH FAD 2.65487
51 3HYW DCQ 2.65487
52 4I3V NAD 2.65487
53 3QQA TCH 2.77778
54 1JAY F42 2.83019
55 5SVV FMN 2.91971
56 6D6L FY4 2.94118
57 5IKH 6BW 3.09735
58 1YP0 PEF 3.09735
59 3SDV 911 3.09735
60 5CX8 TG6 3.09735
61 5KOD IAC 3.09735
62 3LDW IPE 3.09735
63 3LDW ZOL 3.09735
64 4P3H 25G 3.10881
65 4O4Z N2O 3.24675
66 4OGQ 7PH 3.53982
67 4Q1A UDP 3.53982
68 4Q1A 2XZ 3.53982
69 4OGQ UMQ 3.53982
70 1ZDU P3A 3.53982
71 4QJR PIZ 3.53982
72 4ZAC 4LU 3.53982
73 1ZDT PEF 3.53982
74 4XCL AGS 3.53982
75 1YUC EPH 3.53982
76 5UV1 0FV 3.53982
77 6FX0 E9T 3.53982
78 4F7E 0SH 3.53982
79 4M52 M52 3.53982
80 2E2R 2OH 3.53982
81 3P7N FMN 3.53982
82 2BJ4 OHT 3.53982
83 2FP2 TSA 3.61446
84 3NJQ NJQ 3.62694
85 5UC4 83S 3.63636
86 4EOX 0S5 3.94089
87 4UCC ZKW 3.9823
88 1YYE 196 3.9823
89 4DXJ 0M9 3.9823
90 3VP6 HLD 3.9823
91 5NM7 GLY 3.9823
92 4AG8 AXI 3.9823
93 5WIU AQD 3.9823
94 1ZED PNP 3.9823
95 4P6X HCY 3.9823
96 4DXJ IPE 3.9823
97 4NKW PLO 4.04858
98 5V4R MGT 4.32099
99 5NA1 FAD 4.41176
100 4RW3 TDA 4.42478
101 2QES ADE 4.42478
102 2Q6B HR2 4.42478
103 4RW3 PLM 4.42478
104 1J1R ADE 4.42478
105 1HG4 LPP 4.42478
106 5APK 76E 4.42478
107 3T50 FMN 4.6875
108 2IYG FMN 4.83871
109 2H7C COA 4.86726
110 4M8E 29V 4.86726
111 4POJ 2VP 4.86726
112 3H0A 9RA 4.86726
113 1RDT L79 4.86726
114 3UG4 AHR 4.86726
115 1FM9 9CR 4.86726
116 3KFC 61X 4.86726
117 1M13 HYF 4.86726
118 2OKL BB2 4.86726
119 2WKQ FMN 4.86726
120 5X80 SAL 5
121 4INW 1EY 5
122 3IS2 FAD 5.19481
123 5FPN KYD 5.30973
124 4W4S B29 5.30973
125 2VAP GDP 5.30973
126 3QCJ NX4 5.30973
127 3G4G D71 5.30973
128 1LPD ADE 5.30973
129 5UR1 YY9 5.30973
130 2OWZ CIT 5.30973
131 2OFV 242 5.30973
132 6A0S NDP 5.75221
133 1N20 3AG 5.75221
134 5LX9 OLB 5.75221
135 5BU2 RIB 5.75221
136 1QW9 KHP 5.75221
137 3MJY IJZ 5.75221
138 3MJY FMN 5.75221
139 5IUY BOG 5.75221
140 5NWI TYR PHE SER SEP ASN 5.75221
141 5N26 CPT 6.04396
142 3LLI FAD 6.19469
143 3QCP FAD 6.19469
144 1T27 PCW 6.19469
145 3I6I NDP 6.19469
146 2BHW NEX 6.19469
147 4RHE FMN 6.2201
148 3ZNN FAD 6.63717
149 3ZNN 4WL 6.63717
150 3BEJ MUF 6.63717
151 6A5Y 9CR 6.63717
152 3RUU 37G 6.63717
153 5ICK FEZ 6.63717
154 3G5D 1N1 6.64336
155 3RV5 DXC 6.74157
156 4BVM VCA 6.76692
157 4BVM PLM 6.76692
158 1XZ3 ICF 6.89655
159 2Q1H AS4 7.07965
160 3VVY ET 7.07965
161 1FCZ 156 7.07965
162 1DNP FAD 7.07965
163 1FCH TYR GLN SER LYS LEU 7.07965
164 2LBD REA 7.07965
165 3R1V AZB 7.08661
166 6GMN F4E 7.2165
167 5HCV 60R 7.52212
168 5L7G 6QE 7.52212
169 5MWY YNU 7.52212
170 3W5N RAM 7.52212
171 2A3I C0R 7.52212
172 5U97 PIT 7.52212
173 4UDB CV7 7.52212
174 5CSD ACD 7.54717
175 1G2N EPH 7.57576
176 5DJU FMN 7.58621
177 2R40 EPH 7.60456
178 2NNQ T4B 7.63359
179 3HP9 CF1 7.9646
180 5GUE GGS 7.9646
181 5UFS 1TA 7.9646
182 1ZOA 140 8.03383
183 5UC1 486 8.10811
184 3RY9 1CA 8.40708
185 2J7T 274 8.40708
186 5E58 CPZ 8.40708
187 4URX FK1 8.64865
188 1JGS SAL 8.69565
189 4MGB XDH 8.84956
190 2QZO KN1 8.84956
191 5LNQ CAA 8.84956
192 1QNF FAD 8.84956
193 2QA8 GEN 8.84956
194 4MGA 27L 8.84956
195 4MG7 27H 8.84956
196 4TUZ 36J 8.84956
197 3P9T TCL 9.13242
198 4F06 PHB 9.29204
199 2YFB SIN 9.29204
200 4KWD JF2 9.29204
201 5TBM 79A 9.56522
202 6BVM EBV 9.58084
203 6BVK EAV 9.58084
204 6BVJ EAS 9.58084
205 6BVL EBY 9.58084
206 6BVI EC4 9.58084
207 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 9.73451
208 5LXT 7AK 9.79021
209 5LGA 6VH 10.177
210 4Q0A 4OA 10.177
211 4Q9M FPP 10.177
212 4Q9M 2ZW 10.177
213 5C1M OLC 10.4
214 5HZ5 65X 10.4478
215 5Z3I ADE 10.6195
216 5CXI 5TW 10.8374
217 5XNA SHV 11.0619
218 3G08 FEE 11.1111
219 3SCM LGN 11.1111
220 3RUG DB6 11.1111
221 3QUZ QUV 11.1111
222 5LWY OLB 11.215
223 3RMK BML 11.5044
224 4NG2 OHN 11.5044
225 1DTL BEP 11.8012
226 3KP6 SAL 11.9205
227 4CRL C1I 11.9469
228 3L9R L9R 11.9469
229 2Y69 CHD 12.1622
230 3GYT DL4 12.8319
231 2QO4 CHD 13.4921
232 5Z84 PGV 13.6054
233 2DYR PGV 13.6054
234 5Z84 TGL 13.6054
235 5Z84 CHD 13.6054
236 5ZCO TGL 13.6054
237 5ZCO CHD 13.6054
238 3EWC MCF 14.1593
239 1MRH FMC 14.6018
240 2J9C ATP 15.9664
241 2J9D AMP 15.9664
242 5XDT ZI7 16.2338
243 2D5X L35 16.4384
244 1T0S BML 17.2566
245 4V1F BQ1 17.4419
246 1NU4 MLA 18.5567
247 3FAL REA 22.1239
248 3IPQ 965 22.1239
249 3FAL LO2 22.1239
250 3HUJ AGH 22.2222
251 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 24.4898
Pocket No.: 2; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 5uc9.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3K87 FAD None
2 1WUW TSU None
3 1ECM TSA None
4 5IH1 GDP 1.76991
5 5IH1 6BQ 1.76991
6 2C0U FAD NBT 2.50569
7 1YMT DR9 3.09735
8 5TIV A3P 3.09735
9 3GZ9 D32 3.09735
10 3TDC 0EU 3.53982
11 6CS8 F9Y 3.53982
12 3WYJ H78 3.9823
13 1QCI ADE 3.9823
14 4UMJ BFQ 3.9823
15 1M2Z BOG 4.42478
16 2UW1 GVM 4.42478
17 1XAJ NAD 4.42478
18 1XAJ CRB 4.42478
19 2A9G ARG 4.42478
20 6CGN DA 4.42478
21 4XCZ T3Q 4.86726
22 4LH7 NMN 4.86726
23 4IA6 EIC 5.07614
24 4I4Z 2NE 5.30973
25 3SFI 3SF 5.30973
26 5HIP 61O 5.75221
27 3KDU NKS 5.75221
28 2A1L PCW 6.63717
29 6A5Y 9R0 6.63717
30 5ICE SAH 6.63717
31 4RJD TFP 7.57576
32 2HZL PYR 7.9646
33 5NXX 3Q7 8.40708
34 1HBK COA 8.98876
35 4OB6 S2T 9.73451
36 5L92 C0R 9.73451
37 3CH6 311 10.177
38 3CH6 NAP 10.177
39 2IID PHE 10.6195
40 2IID FAD 10.6195
41 1XX4 BAM 10.6195
42 1REO FAD 11.0619
43 3MBG FAD 12.9496
44 4WGF HX2 13.1707
45 5W97 CHD 13.6054
46 5ZCO PGV 13.6054
47 5Y02 HBX 14.0187
48 1IXE CIT 14.6018
49 4MRP GSH 16.3717
50 5EP2 AZU 16.7969
51 5M36 9SZ 18.4211
52 5NNT DPV 18.9189
53 3B9Z CO2 19.0265
54 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 22
55 5WL1 D3D 22.2222
Pocket No.: 3; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found with APoc: 37
This union binding pocket(no: 3) in the query (biounit: 5uc9.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2CDC XYS 0.884956
2 5TVI MYR 2.17391
3 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 2.21239
4 3ZQE DXC 2.21239
5 1E4I NFG 3.09735
6 2EVL GAL SPH EIC 3.34928
7 5FM0 WAQ 3.53982
8 4K10 NI9 3.53982
9 2VWA PTY 3.9604
10 2HJ9 AI2 3.9823
11 3COW 52H 3.9823
12 2OCI TYC 3.9823
13 1TO9 HMH 3.9823
14 2IVD FAD 3.9823
15 2GWH PCI 4.42478
16 3R9V DXC 4.42478
17 3EE4 MYR 4.42478
18 4EDF UPG 5.30973
19 4TWP AXI 5.75221
20 5TVF PUT 5.75221
21 2R0N TGC 6.19469
22 1OLM VTQ 7.07965
23 4BNU 9KQ 7.07965
24 3WHB DCC 7.2165
25 2V5E SCR 7.92079
26 2ZCQ B65 7.9646
27 2D5Z L35 8.51064
28 5CHR 4NC 8.75912
29 4V3I ASP LEU THR ARG PRO 10.1167
30 6F6E PLM 11.5044
31 2DYS TGL 13.6054
32 5OCA 9QZ 13.7168
33 1UUY PPI 16.7665
34 3GF2 SAL 18.4932
35 5WL1 CUY 22.2222
36 5C9J DAO 22.2222
37 5U98 1KX 22.2222
Pocket No.: 4; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found with APoc: 111
This union binding pocket(no: 4) in the query (biounit: 5uc9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1WS1 BB2 None
2 1CMC SAM None
3 4WT2 3UD None
4 1M48 FRG None
5 3KV8 FAH None
6 5A89 ADP 1.28205
7 5A89 FMN 1.28205
8 1SR7 MOF 1.32743
9 2XXP DSL 1.76991
10 1DB1 VDX 1.76991
11 4F4P 0SB 2.21239
12 3OLL EST 2.21239
13 2YJD YJD 2.21239
14 4J24 EST 2.21239
15 2HJ3 FAD 2.4
16 4PGK Y69 2.65487
17 6B21 C9V 2.65487
18 5EKO N17 2.65487
19 3E7O 35F 2.65487
20 3ICT COA 2.65487
21 1S17 GNR 2.77778
22 4KBS PX2 2.7907
23 1IYK MYA 3.09735
24 4P8K FAD 3.09735
25 4P8K 38C 3.09735
26 1MV8 GDX 3.09735
27 1MUU GDX 3.09735
28 3P5P A3C 3.09735
29 1LN1 DLP 3.27103
30 1DEK DGP 3.3195
31 1OUK 084 3.53982
32 5AZC PGT 3.53982
33 2YNC YNC 3.53982
34 4U63 FAD 3.53982
35 5K13 6Q7 3.53982
36 4RC8 STE 3.6036
37 6CHP F0Y 3.72671
38 5ZBK AMP 3.94089
39 5TO8 7FM 3.9823
40 2OBD 2OB 3.9823
41 2OBD PCW 3.9823
42 5K53 STE 3.9823
43 5NTW 98N 3.9823
44 3RGA ILD 4.24028
45 4ZA8 F5C 4.42478
46 4ZA8 FZZ 4.42478
47 4ZA8 4LU 4.42478
48 1PZG A3D 4.42478
49 4IVG ANP 4.42478
50 6ESN BWE 4.42478
51 1NHZ 486 4.42478
52 4IPE ANP 4.42478
53 5FUS DAO 4.42478
54 1M21 PHE CSI LEU PHA 4.42478
55 3QMN COA 4.65116
56 3T58 FAD 4.86726
57 2Y0E UGA 4.86726
58 4ZOW CLM 4.86726
59 3UDZ ADP 4.86726
60 3V49 PK0 4.86726
61 4DR9 BB2 5.20833
62 4ORM 2V6 5.30973
63 4ORM FMN 5.30973
64 4ORM ORO 5.30973
65 3Q8G PEE 5.30973
66 2QJY SMA 5.30973
67 3RS8 APR 5.30973
68 3RDE OYP 5.30973
69 3WCA FPS 5.75221
70 1UBY DMA 5.75221
71 5Y24 GLY MET PRO ARG GLY ALA 6.19469
72 5MU6 KFK 6.19469
73 5MU6 MYA 6.19469
74 3ET3 ET1 6.19469
75 2VL8 CTS 6.19469
76 2VL8 UDP 6.19469
77 2EI4 22B 6.19469
78 5N7O 69Y 6.33484
79 4I6G FAD 6.63717
80 5F1R 42O 7.07965
81 2PX6 DH9 7.07965
82 2C9E PID 7.07965
83 5UWA 8ND 7.38916
84 2O5L MNR 7.84314
85 6MPT C30 7.9646
86 5K52 OCD 7.9646
87 4NAT 2W5 8.75
88 4NAT ADP 8.75
89 3BZ3 YAM 8.84956
90 4BXK 1IU 8.84956
91 5EXE 5SR 8.84956
92 2O1V ADP 8.84956
93 4MGD 27N 8.84956
94 5WGQ EST 8.84956
95 3UUD EST 8.84956
96 1UHK CZN 8.90052
97 1G27 BB1 9.52381
98 5L92 MLA 9.73451
99 5LXT GDP 9.79021
100 5KOR GDP 10.177
101 4DM8 REA 13.2743
102 5ZCO PEK 13.6054
103 2DYR PEK 13.6054
104 2DYS PGV 13.6054
105 2DYS PEK 13.6054
106 1IID NHM 14.6018
107 1L6O SER LEU LYS LEU MET THR THR VAL 17.8947
108 4WO4 JLS 22
109 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 22.2222
110 5C9J STE 22.2222
111 1FK5 OLA 29.0323
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