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 23 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 5 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 5 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
Ligand no: 1; Ligand: UOQ; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 NHM 1 1
2 NHW 1 1
3 UOQ 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 UCC 0.822695 0.977778
9 ST9 0.822695 0.977778
10 MYA 0.822695 0.977778
11 DCC 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 0FQ 0.772414 0.955556
29 4CO 0.772414 0.945055
30 2CP 0.767606 0.966667
31 01A 0.767123 0.914894
32 BCO 0.765957 0.955556
33 IVC 0.765957 0.944444
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 OXK 0.757143 0.934066
41 COK 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 HGG 0.737931 0.934066
55 COW 0.737931 0.923913
56 MCA 0.736111 0.945055
57 COO 0.736111 0.934066
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 YXR 0.731034 0.868687
65 SCA 0.731034 0.934066
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 BYC 0.726027 0.934066
73 KFV 0.726027 0.877551
74 IRC 0.726027 0.944444
75 2KQ 0.726027 0.956044
76 1GZ 0.726027 0.923913
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 KGP 0.708333 0.868687
85 YZS 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 WCA 0.69281 0.913979
91 1CV 0.69281 0.934066
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 DAK 0.679487 0.924731
100 J5H 0.679487 0.934066
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 CO7 0.633987 0.934066
108 COA PLM 0.632911 0.945055
109 PLM COA 0.632911 0.945055
110 UCA 0.629412 0.956044
111 COD 0.611111 0.94382
112 N9V 0.610063 0.903226
113 OXT 0.584699 0.915789
114 5TW 0.578378 0.915789
115 4BN 0.578378 0.915789
116 ASP ASP ASP ILE CMC NH2 0.574713 0.934066
117 JBT 0.563158 0.896907
118 COA FLC 0.562092 0.922222
119 HMG 0.551515 0.902174
120 BSJ 0.548387 0.924731
121 ACE SER ASP ALY THR NH2 COA 0.521053 0.934066
122 PAP 0.503759 0.775281
123 UOC COA 0.484277 0.766667
124 RFC 0.47191 0.934783
125 SFC 0.47191 0.934783
126 191 0.470588 0.868687
127 PPS 0.460432 0.721649
128 0WD 0.459119 0.755319
129 1ZZ 0.458904 0.866667
130 A3P 0.458647 0.764045
131 OMR 0.442308 0.877778
132 PUA 0.419162 0.784946
133 A22 0.417808 0.777778
134 MYR AMP 0.417219 0.846154
135 3AM 0.413534 0.752809
136 PTJ 0.410596 0.833333
137 9BG 0.408537 0.755319
138 ATR 0.408451 0.764045
139 5SV 0.405405 0.853933
140 YLB 0.403727 0.888889
141 A2R 0.401361 0.777778
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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