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: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 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: 124
This union binding pocket(no: 1) in the query (biounit: 5uc9.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG HP6 0.004486 0.43725 None
2 2ALG DAO 0.004486 0.43725 None
3 4WN5 MVC 0.007074 0.42905 None
4 5JF2 SF7 0.01332 0.41004 None
5 1LQY BB2 0.01231 0.40987 None
6 3G5K BB2 0.01129 0.40972 None
7 1UVC STE 0.0248 0.40849 None
8 2EW5 Y12 0.01775 0.40383 None
9 3UP3 XCA 0.001168 0.47019 1.32743
10 4OAR 2S0 0.02256 0.40036 1.32743
11 3VRV YSD 0.03062 0.4213 1.76991
12 5B0W 22B 0.01862 0.41865 1.76991
13 3NRR D16 0.02838 0.42311 2.21239
14 2I0G I0G 0.03428 0.42011 2.21239
15 3W54 RNB 0.009378 0.4157 2.21239
16 1U3R 338 0.01316 0.40842 2.21239
17 1YOK P6L 0.04137 0.40461 2.21239
18 1Q1Y BB2 0.01487 0.40177 2.6178
19 4OKZ 3E9 0.01358 0.41475 2.65487
20 3MKH FAD 0.03679 0.40734 2.65487
21 3QQA TCH 0.0282 0.42403 2.77778
22 3IX8 TX3 0.02745 0.40358 2.89017
23 5SVV FMN 0.01644 0.40726 2.91971
24 5IKH 6BW 0.01536 0.4242 3.09735
25 1YP0 PEF 0.01085 0.41968 3.09735
26 3SDV 911 0.007056 0.41757 3.09735
27 3LDW IPE 0.0233 0.4086 3.09735
28 3LDW ZOL 0.03009 0.40771 3.09735
29 4P3H 25G 0.006851 0.42439 3.10881
30 1ZDU P3A 0.007478 0.43254 3.53982
31 4QJR PIZ 0.00885 0.4288 3.53982
32 1ZDT PEF 0.01026 0.42694 3.53982
33 4XCL AGS 0.01178 0.4145 3.53982
34 1YUC EPH 0.01622 0.4139 3.53982
35 5UV1 0FV 0.009614 0.40878 3.53982
36 4F7E 0SH 0.0475 0.40421 3.53982
37 4M52 M52 0.01704 0.40287 3.53982
38 2BJ4 OHT 0.02249 0.40043 3.53982
39 2FP2 TSA 0.008363 0.42009 3.61446
40 3SVJ 4LI 0.01311 0.4139 3.94089
41 4UCC ZKW 0.002421 0.44625 3.9823
42 1YYE 196 0.004492 0.42712 3.9823
43 4DXJ 0M9 0.01737 0.41779 3.9823
44 3VP6 HLD 0.01442 0.4165 3.9823
45 4P6X HCY 0.02221 0.40071 3.9823
46 4DXJ IPE 0.04202 0.40006 3.9823
47 4NKW PLO 0.008773 0.41906 4.04858
48 5V4R MGT 0.00975 0.4225 4.32099
49 4RW3 TDA 0.001554 0.44571 4.42478
50 2QES ADE 0.002577 0.43788 4.42478
51 4RW3 PLM 0.01597 0.43417 4.42478
52 4ZOM 4Q3 0.01422 0.421 4.42478
53 1NHZ 486 0.04494 0.41286 4.42478
54 1HG4 LPP 0.02134 0.41058 4.42478
55 5APK 76E 0.03266 0.40228 4.42478
56 2H7C COA 0.01833 0.44142 4.86726
57 4M8E 29V 0.008586 0.42481 4.86726
58 4POJ 2VP 0.01133 0.42032 4.86726
59 3H0A 9RA 0.008371 0.42007 4.86726
60 1RDT L79 0.01032 0.41737 4.86726
61 1FM9 9CR 0.01376 0.41113 4.86726
62 1M13 HYF 0.03624 0.40346 4.86726
63 2OKL BB2 0.01801 0.40168 4.86726
64 2WKQ FMN 0.02088 0.40031 4.86726
65 5X80 SAL 0.002888 0.40324 5
66 2VAP GDP 0.0181 0.41686 5.30973
67 3QCJ NX4 0.01644 0.4136 5.30973
68 3G4G D71 0.01335 0.41 5.30973
69 1LPD ADE 0.008377 0.40927 5.30973
70 5UR1 YY9 0.0419 0.40894 5.30973
71 2OFV 242 0.04514 0.40157 5.30973
72 1N20 3AG 0.001834 0.45854 5.75221
73 5BU2 RIB 0.01421 0.41491 5.75221
74 3LLI FAD 0.005726 0.43993 6.19469
75 3QCP FAD 0.01072 0.42454 6.19469
76 1T27 PCW 0.02567 0.42135 6.19469
77 3I6I NDP 0.02754 0.41699 6.19469
78 3BEJ MUF 0.00705 0.42912 6.63717
79 3RUU 37G 0.01121 0.42633 6.63717
80 3RV5 DXC 0.02669 0.40024 6.74157
81 4BVM PLM 0.02421 0.40047 6.76692
82 4BVM VCA 0.026 0.40047 6.76692
83 4XT2 43L 0.005947 0.43284 6.83761
84 2Q1H AS4 0.01327 0.41012 7.07965
85 1FCZ 156 0.01958 0.40825 7.07965
86 1DNP FAD 0.02388 0.40805 7.07965
87 1FCH TYR GLN SER LYS LEU 0.0195 0.40354 7.07965
88 2LBD REA 0.02822 0.40158 7.07965
89 3R1V AZB 0.008526 0.42813 7.08661
90 5L7G 6QE 0.006877 0.42967 7.52212
91 2A3I C0R 0.008474 0.42341 7.52212
92 5CSD ACD 0.04512 0.40259 7.54717
93 1G2N EPH 0.008602 0.42638 7.57576
94 2R40 EPH 0.01147 0.42581 7.60456
95 2NNQ T4B 0.02003 0.42343 7.63359
96 5GUE GGS 0.01666 0.40866 7.9646
97 1ZOA 140 0.03373 0.41034 8.03383
98 4MGB XDH 0.01005 0.41423 8.84956
99 2QZO KN1 0.01109 0.41401 8.84956
100 5LNQ CAA 0.019 0.41181 8.84956
101 4MG7 27H 0.0176 0.40218 8.84956
102 4TUZ 36J 0.01683 0.4012 8.84956
103 4KWD JF2 0.0189 0.4105 9.29204
104 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.0445 0.40664 9.73451
105 5LXT 7AK 0.03522 0.43666 9.79021
106 5LGA 6VH 0.01732 0.42369 10.177
107 5CXI 5TW 0.01383 0.4054 10.8374
108 3G08 FEE 0.02668 0.42829 11.1111
109 3SCM LGN 0.02837 0.42751 11.1111
110 3QUZ QUV 0.0473 0.41307 11.1111
111 4NG2 OHN 0.02294 0.40323 11.5044
112 3KP6 SAL 0.00551 0.43331 11.9205
113 4CRL C1I 0.03416 0.40592 11.9469
114 3L9R L9R 0.03871 0.40411 11.9469
115 3GYT DL4 0.002382 0.45457 12.8319
116 2QO4 CHD 0.0183 0.41662 13.4921
117 2DYR PGV 0.03891 0.40702 13.6054
118 3EWC MCF 0.02774 0.40196 14.1593
119 2J9C ATP 0.008184 0.43054 15.9664
120 2J9D AMP 0.01682 0.40315 15.9664
121 5XDT ZI7 0.02204 0.40984 16.2338
122 3FAL REA 0.007053 0.41758 22.1239
123 3FAL LO2 0.02444 0.41246 22.1239
124 3HUJ AGH 0.02618 0.42423 22.2222
Pocket No.: 2; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 5uc9.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.01299 0.40628 None
2 5IH1 GDP 0.03026 0.41506 1.76991
3 5IH1 6BQ 0.03026 0.41506 1.76991
4 2Z7I 742 0.02648 0.42867 2.21239
5 2C0U FAD NBT 0.03719 0.401 2.50569
6 3D9F N6C 0.02098 0.42566 2.51142
7 3D9F FAD 0.02098 0.42566 2.51142
8 1YMT DR9 0.01782 0.40808 3.09735
9 5TIV A3P 0.04142 0.40312 3.09735
10 1XAJ CRB 0.03353 0.40788 4.42478
11 1XAJ NAD 0.03353 0.40788 4.42478
12 4LH7 NMN 0.01469 0.40767 4.86726
13 5HIP 61O 0.004733 0.42683 5.75221
14 3KDU NKS 0.04054 0.40761 5.75221
15 2A1L PCW 0.006366 0.44593 6.63717
16 5IR4 ZPE 0.03623 0.40614 6.63717
17 5L92 C0R 0.02121 0.40561 9.73451
18 2IID PHE 0.04826 0.40978 10.6195
19 2IID FAD 0.04826 0.40978 10.6195
20 3MBG FAD 0.0209 0.402 12.9496
21 5EP2 AZU 0.009832 0.40994 16.7969
22 1T0S BML 0.01744 0.40234 17.2566
23 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03586 0.4037 22
24 5L2J 6UL 0.0235 0.4297 22.449
Pocket No.: 3; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 5uc9.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.007317 0.41681 2.21239
2 2EVL GAL SPH EIC 0.04689 0.40404 3.34928
3 3R9V DXC 0.0001501 0.45808 4.42478
4 1FBY REA 0.01383 0.4041 4.86726
5 4EDF UPG 0.04722 0.40174 5.30973
6 1VPD TLA 0.0217 0.40154 5.30973
7 4TWP AXI 0.02148 0.41526 5.75221
8 1OLM VTQ 0.014 0.40818 7.07965
9 4BNU 9KQ 0.01357 0.40291 7.07965
10 3WHB DCC 0.02105 0.40802 7.2165
11 2ZCQ B65 0.03372 0.40533 7.9646
12 2D5Z L35 0.04493 0.41722 8.51064
13 5U98 1KX 0.02783 0.41924 22.2222
14 5L2J 70E 0.03078 0.42123 22.449
Pocket No.: 4; Query (leader) PDB : 5UC9; Ligand: MYR; Similar sites found: 79
This union binding pocket(no: 4) in the query (biounit: 5uc9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CMC SAM 0.02324 0.4155 None
2 4WT2 3UD 0.02459 0.4146 None
3 1M48 FRG 0.01034 0.40805 None
4 5A89 ADP 0.04981 0.41167 1.28205
5 5A89 FMN 0.04981 0.41167 1.28205
6 1SR7 MOF 0.04809 0.40272 1.32743
7 2B96 ANN 0.01725 0.41639 1.62602
8 1DB1 VDX 0.02487 0.4191 1.76991
9 5GIC DLC 0.04882 0.40008 1.76991
10 4F4P 0SB 0.04293 0.42439 2.21239
11 3OLL EST 0.02021 0.40435 2.21239
12 2YJD YJD 0.02186 0.40198 2.21239
13 4J24 EST 0.01906 0.40145 2.21239
14 2FV5 541 0.01795 0.4245 2.65487
15 5EKO N17 0.02013 0.41289 2.65487
16 3HYW DCQ 0.00947 0.41093 2.65487
17 3E7O 35F 0.03561 0.40981 2.65487
18 3ICT COA 0.03881 0.40469 2.65487
19 1S17 GNR 0.02519 0.40383 2.77778
20 1JAY F42 0.01554 0.40491 2.83019
21 1IYK MYA 0.01063 0.43971 3.09735
22 4P8K FAD 0.03756 0.42296 3.09735
23 4P8K 38C 0.03756 0.42296 3.09735
24 1LN1 DLP 0.04029 0.40743 3.27103
25 1OUK 084 0.01447 0.47106 3.53982
26 5AZC PGT 0.03322 0.44278 3.53982
27 2YNC YNC 0.02231 0.42627 3.53982
28 3KRR DQX 0.04933 0.42368 3.53982
29 4U63 FAD 0.02323 0.41699 3.53982
30 5K13 6Q7 0.0223 0.40788 3.53982
31 4RC8 STE 0.01717 0.4167 3.6036
32 3NJQ NJQ 0.01687 0.40878 3.62694
33 3WYJ H78 0.01155 0.46192 3.9823
34 5TO8 7FM 0.006733 0.45648 3.9823
35 2OBD PCW 0.01101 0.43791 3.9823
36 5K53 STE 0.01581 0.41535 3.9823
37 3HY9 098 0.02335 0.40422 3.9823
38 3RGA ILD 0.01592 0.42047 4.24028
39 1PZG A3D 0.03086 0.4206 4.42478
40 5FUS DAO 0.01106 0.41381 4.42478
41 2A9G ARG 0.01248 0.40419 4.42478
42 3QMN COA 0.02647 0.40358 4.65116
43 3T58 FAD 0.006064 0.44932 4.86726
44 4PJT 2YQ 0.03529 0.40507 4.86726
45 2Y0E UGA 0.02564 0.40476 4.86726
46 3UDZ ADP 0.02211 0.40359 4.86726
47 4ZOW CLM 0.02594 0.40332 4.86726
48 3V49 PK0 0.03533 0.40211 4.86726
49 4DR9 BB2 0.02021 0.40305 5.20833
50 4ORM ORO 0.0159 0.45408 5.30973
51 4ORM FMN 0.0159 0.45408 5.30973
52 4ORM 2V6 0.0159 0.45408 5.30973
53 3Q8G PEE 0.04011 0.42477 5.30973
54 2QJY SMA 0.01994 0.41795 5.30973
55 3RDE OYP 0.02555 0.40523 5.30973
56 1XON PIL 0.0485 0.40016 5.44413
57 3WCA FPS 0.03048 0.40954 5.75221
58 3ET3 ET1 0.01803 0.41284 6.19469
59 2VL8 CTS 0.02082 0.40924 6.19469
60 2VL8 UDP 0.02756 0.40281 6.19469
61 5N7O 69Y 0.02331 0.40263 6.33484
62 4I6G FAD 0.03788 0.40392 6.63717
63 2PX6 DH9 0.009552 0.42134 7.07965
64 5F1R 42O 0.02281 0.41487 7.07965
65 2C9E PID 0.02144 0.41159 7.07965
66 2O5L MNR 0.0239 0.40028 7.84314
67 5K52 OCD 0.02087 0.41057 7.9646
68 5CHR 4NC 0.01264 0.40072 8.75912
69 4BXK 1IU 0.04873 0.40688 8.84956
70 2O1V ADP 0.01786 0.40152 8.84956
71 3UUD EST 0.02207 0.40015 8.84956
72 5L92 MLA 0.02577 0.40779 9.73451
73 5LXT GDP 0.02083 0.4579 9.79021
74 5KOR GDP 0.02307 0.40634 10.177
75 5C1M OLC 0.0002481 0.40977 10.4
76 4DM8 REA 0.01976 0.41008 13.2743
77 1IID NHM 0.02197 0.4309 14.6018
78 1L6O SER LEU LYS LEU MET THR THR VAL 0.004432 0.43851 17.8947
79 5C9J STE 0.02326 0.40677 22.2222
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