Receptor
PDB id Resolution Class Description Source Keywords
4K4A 1.89 Å EC: 3.1.-.- X-RAY CRYSTAL STRUCTURE OF E. COLI YDII COMPLEXED WITH PHENA 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
0FQ D:201;
A:201;
B:201;
C:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 7.8 uM
885.667 C29 H42 N7 O17 P3 S CC(C)...
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: 0FQ; Similar ligands found: 150
No: Ligand ECFP6 Tc MDL keys Tc
1 0FQ 1 1
2 4CO 0.895522 0.988636
3 01A 0.888889 0.956044
4 SOP 0.854962 0.977273
5 CMC 0.848485 0.977273
6 BYC 0.817518 0.977273
7 COF 0.817518 0.955556
8 HFQ 0.804196 0.977528
9 COS 0.80303 0.955056
10 CAO 0.80303 0.944444
11 A1S 0.79562 0.977273
12 ACO 0.791045 0.944444
13 FAQ 0.785714 0.977273
14 2CP 0.784173 0.966292
15 FYN 0.779412 0.977012
16 3KK 0.779412 0.955056
17 DCA 0.778626 0.932584
18 3CP 0.778571 0.977273
19 OXK 0.773723 0.955056
20 COK 0.773723 0.955056
21 4CA 0.77305 0.988636
22 NHM 0.772414 0.955556
23 NHW 0.772414 0.955556
24 UOQ 0.772414 0.955556
25 CO6 0.768116 0.955056
26 1VU 0.768116 0.944444
27 COA 0.766917 0.977012
28 0T1 0.766917 0.954545
29 COW 0.765957 0.966292
30 30N 0.762963 0.894737
31 2MC 0.76259 0.913979
32 TGC 0.762238 0.966292
33 BCA 0.760563 0.966292
34 MC4 0.758865 0.904255
35 SCA 0.758865 0.955056
36 3HC 0.757143 0.965909
37 1HE 0.757143 0.955556
38 MLC 0.757143 0.955056
39 BCO 0.757143 0.955056
40 IVC 0.757143 0.965909
41 2NE 0.756944 0.955556
42 CIC 0.756944 0.977273
43 IRC 0.753521 0.965909
44 ETB 0.75188 0.9
45 MCA 0.751773 0.944444
46 CAA 0.751773 0.965909
47 COO 0.751773 0.955056
48 AMX 0.75 0.965517
49 COT 0.75 1
50 NHQ 0.746667 0.988506
51 0ET 0.746575 0.955556
52 YXS 0.746479 0.867347
53 YXR 0.746479 0.867347
54 CMX 0.744526 0.954545
55 SCO 0.744526 0.954545
56 CS8 0.741497 0.945055
57 HGG 0.741259 0.955056
58 1GZ 0.741259 0.944444
59 KFV 0.741259 0.876289
60 2KQ 0.741259 0.934066
61 FCX 0.73913 0.923077
62 FAM 0.73913 0.933333
63 MCD 0.735714 0.933333
64 HAX 0.733813 0.933333
65 01K 0.732026 0.977273
66 HXC 0.731034 0.934066
67 GRA 0.731034 0.955056
68 CA8 0.729167 0.886598
69 J5H 0.726667 0.977273
70 SCD 0.725352 0.954545
71 CAJ 0.725352 0.933333
72 CA6 0.723404 0.886598
73 KGP 0.723404 0.867347
74 YZS 0.723404 0.867347
75 1CZ 0.721088 0.944444
76 CO8 0.721088 0.934066
77 NMX 0.71831 0.884211
78 WCA 0.718121 0.955556
79 5F9 0.716216 0.934066
80 MYA 0.716216 0.934066
81 UCC 0.716216 0.934066
82 ST9 0.716216 0.934066
83 DCC 0.716216 0.934066
84 MFK 0.716216 0.934066
85 YE1 0.715278 0.965909
86 S0N 0.709459 0.955056
87 KGJ 0.708333 0.875
88 CA3 0.707006 1
89 1CV 0.706667 0.955056
90 DAK 0.703947 0.966667
91 SO5 0.703448 0.858586
92 LCV 0.703448 0.858586
93 4KX 0.701987 0.945055
94 HDC 0.701987 0.934066
95 93M 0.701219 0.988636
96 MRS 0.697368 0.934066
97 MRR 0.697368 0.934066
98 CA5 0.695652 0.956044
99 KGA 0.693878 0.865979
100 YNC 0.69281 0.944444
101 1HA 0.692308 0.955556
102 93P 0.691358 0.988636
103 8Z2 0.688312 0.923913
104 RMW 0.664634 0.955556
105 F8G 0.6625 0.914894
106 CCQ 0.653595 0.934783
107 7L1 0.648276 0.944444
108 UCA 0.630952 0.955556
109 CO7 0.625 0.955056
110 COD 0.624114 0.965517
111 N9V 0.621795 0.902174
112 4BN 0.596685 0.914894
113 5TW 0.596685 0.914894
114 OXT 0.594444 0.914894
115 ASP ASP ASP ILE NH2 CMC 0.575581 0.933333
116 BSJ 0.574586 0.966667
117 COA FLC 0.573333 0.943182
118 BUA COA 0.573248 0.922222
119 JBT 0.572192 0.895833
120 6NA COA 0.555556 0.902174
121 HMG 0.552147 0.922222
122 MYR COA 0.545455 0.902174
123 EO3 COA 0.545455 0.902174
124 DCR COA 0.545455 0.902174
125 DAO COA 0.545455 0.902174
126 DKA COA 0.545455 0.902174
127 PLM COA 0.545455 0.902174
128 X90 COA 0.545455 0.902174
129 MET VAL ASN ALA CMC 0.518717 0.933333
130 PAP 0.515385 0.793103
131 ACE SER ASP ALY THR NH2 COA 0.513228 0.933333
132 ACE MET LEU GLY PRO NH2 COA 0.492462 0.933333
133 RFC 0.471591 0.955556
134 SFC 0.471591 0.955556
135 PPS 0.470588 0.736842
136 A3P 0.469231 0.781609
137 0WD 0.458599 0.791209
138 5AD NJS 0.435484 0.913979
139 PTJ 0.418919 0.852273
140 PUA 0.418182 0.822222
141 OOB 0.413793 0.795455
142 3AM 0.412214 0.770115
143 3OD 0.409396 0.806818
144 UBG 0.40884 0.846154
145 9BG 0.407407 0.791209
146 A22 0.406897 0.816092
147 PAJ 0.401361 0.863636
148 FYA 0.4 0.816092
149 HQG 0.4 0.795455
150 A2D 0.4 0.804598
Similar Ligands (3D)
Ligand no: 1; Ligand: 0FQ; 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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