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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 with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 4imo.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1QPR PPC 2.84091
2 4OHU NAD 3.40909
3 4OHU 2TK 3.40909
4 2G50 PYR 3.40909
5 3JZ4 NAP 3.97727
6 5IXG OTP 4.14201
7 3WOL VAL TYR 4.54545
8 4YRY NAD 5.11364
9 4YRY FAD 5.11364
10 3ZCN ATP 10.2273
11 2WZG UPG 11.9318
Pocket No.: 2; Query (leader) PDB : 4IMO; Ligand: PWZ; Similar sites found with APoc: 164
This union binding pocket(no: 2) in the query (biounit: 4imo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5FPX GLY SER SER HIS HIS HIS HIS HIS None
2 1I82 BGC BGC None
3 5FB3 NDP None
4 4WUJ FMN None
5 1LFO OLA None
6 3STK PLM None
7 2YMZ LAT None
8 1C1L GAL BGC None
9 1OGZ EQU None
10 1KHZ ADV 1.13636
11 4YZC STU 1.13636
12 4ZSI 4R1 1.16959
13 4ZSI GLP 1.16959
14 3IS2 FAD 1.2987
15 3D72 FAD 1.34228
16 3PE2 E1B 1.70455
17 6MPT C30 1.70455
18 3WV6 GAL BGC 1.70455
19 5GWT NAD 1.70455
20 6FE1 V14 1.70455
21 5GWT SIN 1.70455
22 5EO8 TFU 1.70455
23 5IQT 6CU 1.70455
24 1TT8 PHB 1.82927
25 3VV1 GAL FUC 1.875
26 5N0L ILE 1.88679
27 4RYV ZEA 1.93548
28 1NB9 RBF 2.04082
29 1NB9 ADP 2.04082
30 4EU7 CIT 2.14008
31 1VYF OLA 2.22222
32 4YGF AZM 2.27273
33 3R1Z ALA DGL 2.37467
34 5OO5 UUA 2.41935
35 1N07 FMN 2.45399
36 1TKK ALA GLU 2.84091
37 3H5N ATP 2.84091
38 5J6A P46 2.84091
39 1WUB OTP 2.84091
40 4WUP 3UF 2.84091
41 5F2T PLM 2.84091
42 2CM4 RCL 2.84091
43 5W19 9TD 2.84091
44 6B0K G4S 9RN G4S 9RN G4S 2.88248
45 2QM9 TDZ 3.22581
46 1NWW HPN 3.3557
47 4GN8 ASO 3.40909
48 2GC0 PAN 3.40909
49 5A3T MMK 3.40909
50 5Y72 DST 3.40909
51 5I0U DCY 3.40909
52 4UIN QI9 3.40909
53 3T4L ZEA 3.40909
54 4IZY 1J2 3.40909
55 3ORF NAD 3.40909
56 5DJT FMN 3.44828
57 2Z77 HE7 3.59712
58 5HZ9 5M8 3.7037
59 5H9Q TD2 3.87097
60 4J36 FAD 3.97727
61 4J36 1HR 3.97727
62 1VA6 P2S 3.97727
63 1VA6 ADP 3.97727
64 3P7N FMN 3.97727
65 4ITU 1HS 3.97727
66 4U0W 16G 3.97727
67 5UI2 EQ3 3.97727
68 4R5Z PMP 3.97727
69 5DXT 5H5 3.97727
70 6CAY ERG 4.14201
71 2AG4 OLA 4.26829
72 2AG4 LP3 4.26829
73 5ETR 5RW 4.34783
74 5ETR APC 4.34783
75 4EES FMN 4.34783
76 5TBM 79A 4.34783
77 1WW5 SGA BGC 4.375
78 3QRC SCR 4.4586
79 5NBW 8SK 4.54545
80 4NJH 2K8 4.54545
81 4NJH SAM 4.54545
82 5MZI FYK 4.54545
83 5MZI FAD 4.54545
84 1URX AAL GAL AAL GLA 4.54545
85 3MTX PGT 4.63576
86 5EPQ OLA 4.87805
87 5DRB 5FJ 5.11364
88 5ZCT ANP 5.11364
89 5DEY 59T 5.11364
90 3WDX BGC BGC GLC 5.11364
91 5FXD H7Y 5.11364
92 5U98 1KX 5.11364
93 6D61 4AA 5.11364
94 5JSP DQY 5.11364
95 3KDM TES 5.11364
96 1MEX RAC 5.11628
97 3ZO7 K6H 5.31915
98 1N5S ADL 5.35714
99 4MNS 2AX 5.66038
100 2D6M LBT 5.66038
101 2FB3 GTP 5.68182
102 2IFW ACE PHE LYS PHE PSA LEU AAR 5.68182
103 2PVN P63 5.68182
104 6FOF LAT 5.68182
105 5B4T 3HR 5.68182
106 5B4T NAD 5.68182
107 4NW6 2NS 5.68182
108 3AXX CBI 5.68182
109 3E2M E2M 6.25
110 5DQ8 FLF 6.25
111 4R38 RBF 6.42857
112 4IPH 1FJ 6.50407
113 1ZB6 GST 6.81818
114 1ZB6 DIN 6.81818
115 4D06 NAR 6.81818
116 1Y52 BTN 6.81818
117 2R5E QLP 6.81818
118 3M3R BCD 7.38636
119 1ZM1 BGC BGC BGC 7.38636
120 1SJD NPG 7.38636
121 3QT6 2P0 7.38636
122 1A78 TDG 7.46269
123 4CNO 9PY 7.95455
124 3MF2 AMP 7.95455
125 5L9G MO0 7.95455
126 4MUV PCG 8.4507
127 4P42 PEE 8.52273
128 1QIN GIP 8.52273
129 4C2V YJA 8.52273
130 2YG2 FLC 8.72093
131 2YG2 S1P 8.72093
132 2BOS GLA GAL GLC 8.82353
133 2BOS GLA GAL 8.82353
134 4WW8 VD9 9.09091
135 5BU3 4W9 9.09091
136 5IXH OTP 9.31677
137 2WA4 069 9.65909
138 2WK9 PLP 9.65909
139 4H2X G5A 9.70874
140 4H2W 5GP 9.70874
141 5E2N V14 10.2273
142 2QL9 CIT 10.4046
143 3E85 BSU 10.7595
144 5F3I 5UJ 10.7955
145 1UU6 BGC BGC BGC BGC 10.7955
146 5KD6 6C7 10.7955
147 5LY1 PPI 10.7955
148 3RGA LSB 11.3636
149 2WKQ FMN 11.3636
150 3FW3 ETS 11.9318
151 4WVO 3UZ 12.5
152 5FP4 YC8 13.0682
153 1T27 PCW 13.0682
154 4N02 FNR 13.0682
155 5FI4 5XV 13.6364
156 3VRY B43 14.2045
157 5EYK 5U5 16.9492
158 1IUP ALQ 19.8864
159 5HA0 LTD 28.8462
160 2GJ5 VD3 32.716
161 4O9S 2RY 32.9545
162 2HZQ STR 36.2069
163 3KFF XBT 44.4444
164 3KFF ZBT 44.4444
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