Receptor
PDB id Resolution Class Description Source Keywords
4K4B 1.9 Å EC: 3.1.-.- X-RAY CRYSTAL STRUCTURE OF E. COLI YDII COMPLEXED WITH UNDEC COA ESCHERICHIA COLI HOTDOG FOLD THIOESTERASE HYDROLASE
Ref.: STRUCTURE AND CATALYSIS IN THE ESCHERICHIA COLI HOT THIOESTERASE PARALOGS YDII AND YBDB. BIOCHEMISTRY V. 53 4788 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UOQ C:201;
H:203;
B:201;
F:201;
E:201;
H:201;
A:201;
B:202;
H:202;
E:204;
D:501;
E:203;
A:203;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 Ki = 12.2 uM
935.81 C32 H56 N7 O17 P3 S CCCCC...
CL E:202;
A:202;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K49 1.89 Å EC: 3.1.-.- X-RAY CRYSTAL STRUCTURE OF E. COLI YDII COMPLEXED WITH 2,4- DIHYDROXYPHENACYL COA ESCHERICHIA COLI HOT-DOG FOLD THIOESTERASE HYDROLASE
Ref.: STRUCTURE AND CATALYSIS IN THE ESCHERICHIA COLI HOT THIOESTERASE PARALOGS YDII AND YBDB. BIOCHEMISTRY V. 53 4788 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4K4B Ki = 12.2 uM UOQ C32 H56 N7 O17 P3 S CCCCCCCCCC....
2 4K49 Ki = 2.5 uM HFQ C29 H42 N7 O19 P3 S CC(C)(CO[P....
3 4K4A Ki = 7.8 uM 0FQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4K4C Ki = 65 uM 0FQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
2 4K4D Ki = 5.9 uM HFQ C29 H42 N7 O19 P3 S CC(C)(CO[P....
3 4K4B Ki = 12.2 uM UOQ C32 H56 N7 O17 P3 S CCCCCCCCCC....
4 4K49 Ki = 2.5 uM HFQ C29 H42 N7 O19 P3 S CC(C)(CO[P....
5 4K4A Ki = 7.8 uM 0FQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4K4C Ki = 65 uM 0FQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
2 4K4D Ki = 5.9 uM HFQ C29 H42 N7 O19 P3 S CC(C)(CO[P....
3 4K4B Ki = 12.2 uM UOQ C32 H56 N7 O17 P3 S CCCCCCCCCC....
4 4K49 Ki = 2.5 uM HFQ C29 H42 N7 O19 P3 S CC(C)(CO[P....
5 4K4A Ki = 7.8 uM 0FQ C29 H42 N7 O17 P3 S CC(C)(CO[P....
6 4M20 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UOQ; Similar ligands found: 152
No: Ligand ECFP6 Tc MDL keys Tc
1 UOQ 1 1
2 NHW 1 1
3 NHM 1 1
4 SOP 0.849624 0.977528
5 0ET 0.842857 1
6 CMC 0.82963 0.955556
7 5F9 0.822695 0.977778
8 ST9 0.822695 0.977778
9 DCC 0.822695 0.977778
10 MYA 0.822695 0.977778
11 UCC 0.822695 0.977778
12 MFK 0.822695 0.977778
13 CO8 0.815603 0.977778
14 COF 0.8 0.934783
15 CAO 0.798507 0.923913
16 A1S 0.791367 0.977528
17 HXC 0.788732 0.977778
18 MRR 0.787671 0.977778
19 MRS 0.787671 0.977778
20 CS8 0.786207 0.988889
21 COS 0.785185 0.934066
22 HDC 0.780822 0.977778
23 8Z2 0.777027 0.967033
24 0T1 0.776119 0.955056
25 HFQ 0.77551 0.934783
26 3CP 0.774648 0.955556
27 ACO 0.773723 0.966667
28 4CO 0.772414 0.945055
29 0FQ 0.772414 0.955556
30 2CP 0.767606 0.966667
31 01A 0.767123 0.914894
32 IVC 0.765957 0.944444
33 BCO 0.765957 0.955556
34 1VU 0.764286 0.966667
35 3KK 0.76259 0.955556
36 FYN 0.76259 0.955056
37 DCA 0.761194 0.955056
38 30N 0.759124 0.876289
39 2MC 0.758865 0.914894
40 COK 0.757143 0.934066
41 OXK 0.757143 0.934066
42 4CA 0.756944 0.945055
43 MC4 0.755245 0.905263
44 3HC 0.753521 0.944444
45 CO6 0.751773 0.955556
46 COA 0.75 0.955056
47 SCD 0.746479 0.933333
48 AMX 0.746377 0.94382
49 NHQ 0.743421 0.966292
50 CIC 0.741497 0.955556
51 1HE 0.741259 0.956044
52 MLC 0.741259 0.934066
53 CMX 0.741007 0.933333
54 COW 0.737931 0.923913
55 HGG 0.737931 0.934066
56 COO 0.736111 0.934066
57 MCA 0.736111 0.945055
58 CAA 0.736111 0.944444
59 ETB 0.735294 0.922222
60 TGC 0.734694 0.945055
61 CAJ 0.734266 0.955556
62 MCD 0.732394 0.955556
63 YXS 0.731034 0.868687
64 SCA 0.731034 0.934066
65 YXR 0.731034 0.868687
66 HAX 0.730496 0.913043
67 2NE 0.72973 0.913979
68 01K 0.729032 0.977528
69 SCO 0.728571 0.933333
70 GRA 0.727891 0.934066
71 NMX 0.727273 0.865979
72 1GZ 0.726027 0.923913
73 BYC 0.726027 0.934066
74 KFV 0.726027 0.877551
75 IRC 0.726027 0.944444
76 2KQ 0.726027 0.956044
77 YNC 0.723684 0.923913
78 FAM 0.723404 0.913043
79 FCX 0.723404 0.903226
80 BCA 0.721088 0.923913
81 FAQ 0.721088 0.934066
82 CA6 0.72028 0.907216
83 COT 0.713376 0.955556
84 YZS 0.708333 0.868687
85 KGP 0.708333 0.868687
86 1CZ 0.706667 0.923913
87 CA8 0.702703 0.85
88 KGJ 0.693878 0.876289
89 CA3 0.69375 0.955556
90 1CV 0.69281 0.934066
91 WCA 0.69281 0.913979
92 KGA 0.691275 0.867347
93 YE1 0.689189 0.923077
94 LCV 0.689189 0.86
95 SO5 0.689189 0.86
96 4KX 0.688312 0.904255
97 S0N 0.684211 0.913043
98 CA5 0.682927 0.914894
99 J5H 0.679487 0.934066
100 DAK 0.679487 0.924731
101 1HA 0.679245 0.913979
102 93M 0.678571 0.945055
103 93P 0.668675 0.945055
104 F8G 0.660494 0.915789
105 7L1 0.657534 0.966667
106 CCQ 0.651613 0.935484
107 RMW 0.642857 0.913979
108 CO7 0.633987 0.934066
109 DAO COA 0.632911 0.945055
110 DKA COA 0.632911 0.945055
111 DCR COA 0.632911 0.945055
112 MYR COA 0.632911 0.945055
113 X90 COA 0.632911 0.945055
114 EO3 COA 0.632911 0.945055
115 PLM COA 0.632911 0.945055
116 UCA 0.629412 0.956044
117 COD 0.611111 0.94382
118 N9V 0.610063 0.903226
119 6NA COA 0.603774 0.945055
120 OXT 0.584699 0.915789
121 BUA COA 0.582278 0.923077
122 5TW 0.578378 0.915789
123 4BN 0.578378 0.915789
124 ASP ASP ASP ILE NH2 CMC 0.574713 0.934066
125 JBT 0.563158 0.896907
126 COA FLC 0.562092 0.922222
127 HMG 0.551515 0.902174
128 BSJ 0.548387 0.924731
129 ACE SER ASP ALY THR NH2 COA 0.521053 0.934066
130 PAP 0.503759 0.775281
131 MET VAL ASN ALA CMC 0.502618 0.934066
132 UOC COA 0.484277 0.766667
133 SFC 0.47191 0.934783
134 RFC 0.47191 0.934783
135 ACE MET LEU GLY PRO NH2 COA 0.470588 0.934066
136 PPS 0.460432 0.721649
137 0WD 0.459119 0.755319
138 1ZZ 0.458904 0.866667
139 A3P 0.458647 0.764045
140 5AD NJS 0.44385 0.875
141 OMR 0.442308 0.877778
142 PUA 0.419162 0.784946
143 A22 0.417808 0.777778
144 MYR AMP 0.417219 0.846154
145 3AM 0.413534 0.752809
146 PTJ 0.410596 0.833333
147 UBG 0.409836 0.808511
148 9BG 0.408537 0.755319
149 ATR 0.408451 0.764045
150 5SV 0.405405 0.853933
151 YLB 0.403727 0.888889
152 A2R 0.401361 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: UOQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4k49.bio1) has 67 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4k49.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4k49.bio2) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4k49.bio2) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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