Receptor
PDB id Resolution Class Description Source Keywords
4IMO 1.88 Å EC: 5.3.99.2 CRYSTAL STRUCTURE OF WILD TYPE HUMAN LIPOCALIN PGDS IN COMPL SUBSTRATE ANALOG U44069 HOMO SAPIENS BETA BARREL ISOMERASE ENDOPLASMIC RETICULUM
Ref.: STRUCTURAL AND DYNAMIC INSIGHTS INTO SUBSTRATE BIND CATALYSIS OF HUMAN LIPOCALIN PROSTAGLANDIN D SYNTHA J.LIPID RES. V. 54 1630 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCN A:204;
A:203;
Invalid;
Invalid;
none;
none;
submit data
58.082 C N S C(#N)...
PWZ A:202;
A:201;
Valid;
Valid;
none;
none;
submit data
350.492 C21 H34 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IMO 1.88 Å EC: 5.3.99.2 CRYSTAL STRUCTURE OF WILD TYPE HUMAN LIPOCALIN PGDS IN COMPL SUBSTRATE ANALOG U44069 HOMO SAPIENS BETA BARREL ISOMERASE ENDOPLASMIC RETICULUM
Ref.: STRUCTURAL AND DYNAMIC INSIGHTS INTO SUBSTRATE BIND CATALYSIS OF HUMAN LIPOCALIN PROSTAGLANDIN D SYNTHA J.LIPID RES. V. 54 1630 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
2 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
50% 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 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
2 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PWZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PWZ 1 1
2 U46 0.698795 1
3 PG2 0.539326 0.714286
4 U51 0.419355 0.64
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IMO; Ligand: PWZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4imo.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IMO; Ligand: PWZ; Similar sites found: 83
This union binding pocket(no: 2) in the query (biounit: 4imo.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I82 BGC BGC 0.0008215 0.45799 None
2 4WUJ FMN 0.01273 0.41732 None
3 2YMZ LAT 0.001528 0.41482 None
4 1C1L GAL BGC 0.007368 0.40687 None
5 1OGZ EQU 0.01897 0.40126 None
6 1KHZ ADV 0.01671 0.41927 1.13636
7 4YZC STU 0.03618 0.41013 1.13636
8 4ZSI 4R1 0.008838 0.42519 1.16959
9 4ZSI GLP 0.009894 0.41933 1.16959
10 3IS2 FAD 0.007021 0.44633 1.2987
11 4DE9 VTP 0.01679 0.42416 1.70455
12 3VV1 GAL FUC 0.002015 0.41273 1.875
13 1NB9 RBF 0.01878 0.42692 2.04082
14 1NB9 ADP 0.01878 0.42692 2.04082
15 1VYF OLA 0.01498 0.41924 2.22222
16 5OO5 UUA 0.001212 0.46489 2.41935
17 1N07 FMN 0.03332 0.41314 2.45399
18 1WUB OTP 0.0256 0.42229 2.84091
19 2QM9 TDZ 0.0334 0.40011 3.22581
20 5A3T MMK 0.01348 0.43083 3.40909
21 5I0U DCY 0.004969 0.42802 3.40909
22 4UIN QI9 0.01027 0.41673 3.40909
23 5IVE 6E8 0.03368 0.41136 3.40909
24 3ORF NAD 0.03838 0.4008 3.40909
25 5DJT FMN 0.02552 0.40116 3.44828
26 5HZ9 5M8 0.0218 0.41923 3.7037
27 2NNQ T4B 0.03381 0.41326 3.81679
28 5UI2 EQ3 0.04521 0.40379 3.97727
29 5DXT 5H5 0.02405 0.40113 3.97727
30 5IXG OTP 0.02479 0.42791 4.14201
31 5ETR APC 0.01014 0.43959 4.34783
32 5ETR 5RW 0.01014 0.43959 4.34783
33 1WW5 SGA BGC 0.006425 0.4172 4.375
34 3QRC SCR 0.004504 0.41635 4.4586
35 4BVM VCA 0.02836 0.40359 4.51128
36 5MZI FAD 0.03254 0.43282 4.54545
37 5MZI FYK 0.03332 0.43282 4.54545
38 1URX AAL GAL AAL GLA 0.01591 0.40702 4.54545
39 3MTX PGT 0.04288 0.402 4.63576
40 5EPQ OLA 0.003878 0.43915 4.87805
41 5DRB 5FJ 0.02646 0.42023 5.11364
42 5JSP DQY 0.006109 0.41543 5.11364
43 5DEY 59T 0.03353 0.41258 5.11364
44 5FXD H7Y 0.01569 0.40824 5.11364
45 3KDM TES 0.01188 0.40004 5.11364
46 1MEX RAC 0.01193 0.408 5.11628
47 3ZO7 K6H 0.01163 0.40764 5.31915
48 1FDQ HXA 0.02142 0.41561 5.34351
49 1N5S ADL 0.002859 0.44368 5.35714
50 4MNS 2AX 0.007019 0.45711 5.66038
51 2D6M LBT 0.001096 0.41056 5.66038
52 2FB3 GTP 0.01665 0.41997 5.68182
53 2IFW ACE PHE LYS PHE PSA LEU AAR 0.02945 0.41545 5.68182
54 5DQ8 FLF 0.0279 0.4084 6.25
55 4IPH 1FJ 0.005505 0.43974 6.50407
56 1ZB6 GST 0.008089 0.43495 6.81818
57 4D06 NAR 0.02388 0.4078 6.81818
58 1ZB6 DIN 0.02537 0.40751 6.81818
59 3M3R BCD 0.006837 0.45084 7.38636
60 1ZM1 BGC BGC BGC 0.007413 0.42122 7.38636
61 3MF2 AMP 0.01734 0.41716 7.95455
62 4CNO 9PY 0.0035 0.40779 7.95455
63 5L9G MO0 0.02597 0.40164 7.95455
64 4MUV PCG 0.01989 0.40468 8.4507
65 4P42 PEE 0.01409 0.42511 8.52273
66 4C2V YJA 0.04135 0.40064 8.52273
67 4Q0L V14 0.007759 0.43591 9.09091
68 2XMY CDK 0.04292 0.42143 9.09091
69 5BU3 4W9 0.03076 0.40258 9.09091
70 5IXH OTP 0.0386 0.41354 9.31677
71 2WK9 PLP 0.04788 0.40099 9.65909
72 4QJP V1F 0.004401 0.44967 10.2273
73 2QL9 CIT 0.006293 0.40357 10.4046
74 5F3I 5UJ 0.01233 0.4324 10.7955
75 1UU6 BGC BGC BGC BGC 0.01777 0.41667 10.7955
76 1T27 PCW 0.01656 0.43727 13.0682
77 4N02 FNR 0.01267 0.42333 13.0682
78 5FI4 5XV 0.01722 0.41631 13.6364
79 5EYK 5U5 0.01482 0.42369 16.9492
80 5HA0 LTD 0.01352 0.41784 28.8462
81 2HZQ STR 0.004766 0.41015 36.2069
82 3KFF ZBT 0.01001 0.41205 44.4444
83 3KFF XBT 0.01001 0.41205 44.4444
Feedback