Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HFQ B:201;
C:201;
A:201;
D:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 2.5 uM
917.666 C29 H42 N7 O19 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: HFQ; Similar ligands found: 144
No: Ligand ECFP6 Tc MDL keys Tc
1 HFQ 1 1
2 SOP 0.843284 0.955556
3 4CO 0.829787 0.988764
4 CMC 0.823529 0.955556
5 01A 0.811189 0.935484
6 0FQ 0.804196 0.977528
7 COF 0.794326 0.934783
8 CAO 0.792593 0.923913
9 COS 0.792593 0.934066
10 ACO 0.781022 0.923913
11 4CA 0.776224 0.988764
12 UOQ 0.77551 0.934783
13 NHM 0.77551 0.934783
14 NHW 0.77551 0.934783
15 A1S 0.77305 0.955556
16 2CP 0.762238 0.945055
17 CO6 0.758865 0.934066
18 0T1 0.757353 0.933333
19 FYN 0.757143 0.955056
20 3KK 0.757143 0.934066
21 3CP 0.756944 0.955556
22 OXK 0.751773 0.934066
23 COK 0.751773 0.934066
24 BCA 0.751724 0.966667
25 MC4 0.75 0.885417
26 2NE 0.748299 0.977778
27 CIC 0.748299 0.955556
28 BCO 0.748252 0.934066
29 1VU 0.746479 0.923913
30 COA 0.744526 0.955056
31 DCA 0.742647 0.912088
32 2MC 0.741259 0.894737
33 30N 0.741007 0.876289
34 0ET 0.738255 0.934783
35 IVC 0.736111 0.944444
36 3HC 0.736111 0.944444
37 1HE 0.736111 0.934783
38 MLC 0.736111 0.934066
39 CS8 0.733333 0.924731
40 IRC 0.732877 0.944444
41 COW 0.732877 0.966667
42 MCA 0.731034 0.923913
43 COO 0.731034 0.934066
44 CAA 0.731034 0.944444
45 ETB 0.729927 0.880435
46 TGC 0.72973 0.945055
47 AMX 0.728571 0.94382
48 NHQ 0.727273 0.966292
49 YXS 0.726027 0.85
50 YXR 0.726027 0.85
51 SCA 0.726027 0.934066
52 CMX 0.723404 0.933333
53 SCO 0.723404 0.933333
54 HXC 0.722973 0.913979
55 1GZ 0.721088 0.923913
56 HGG 0.721088 0.934066
57 2KQ 0.721088 0.913979
58 KFV 0.721088 0.858586
59 BYC 0.721088 0.955556
60 FCX 0.71831 0.903226
61 FAM 0.71831 0.913043
62 FAQ 0.716216 0.955556
63 MCD 0.715278 0.913043
64 01K 0.713376 0.955556
65 CO8 0.713333 0.913979
66 HAX 0.713287 0.913043
67 GRA 0.711409 0.934066
68 WCA 0.710526 0.956044
69 COT 0.708861 0.977528
70 MYA 0.708609 0.913979
71 MFK 0.708609 0.913979
72 UCC 0.708609 0.913979
73 5F9 0.708609 0.913979
74 ST9 0.708609 0.913979
75 DCC 0.708609 0.913979
76 YE1 0.707483 0.966292
77 HDC 0.705882 0.913979
78 SCD 0.705479 0.933333
79 YZS 0.703448 0.85
80 CA6 0.703448 0.868687
81 KGP 0.703448 0.85
82 1CZ 0.701987 0.923913
83 S0N 0.701987 0.955556
84 NMX 0.69863 0.865979
85 4KX 0.694805 0.924731
86 CAJ 0.693878 0.913043
87 MRS 0.690323 0.913979
88 MRR 0.690323 0.913979
89 KGJ 0.689189 0.857143
90 1CV 0.688312 0.934066
91 J5H 0.685897 0.955556
92 1HA 0.685535 0.977778
93 SO5 0.684564 0.841584
94 LCV 0.684564 0.841584
95 8Z2 0.681529 0.904255
96 CA5 0.678788 0.935484
97 KGA 0.675497 0.848485
98 CA8 0.675497 0.868687
99 DAK 0.675159 0.945652
100 YNC 0.675159 0.923913
101 CA3 0.668712 0.977528
102 F8G 0.666667 0.895833
103 93M 0.654971 0.966667
104 7L1 0.653061 0.923913
105 93P 0.64497 0.966667
106 RMW 0.639053 0.934783
107 CCQ 0.636943 0.914894
108 CO7 0.619355 0.934066
109 UCA 0.616279 0.934783
110 COD 0.606897 0.94382
111 5TW 0.592391 0.895833
112 4BN 0.592391 0.895833
113 N9V 0.58642 0.882979
114 OXT 0.581522 0.915789
115 BUA COA 0.56875 0.902174
116 COA FLC 0.558442 0.922222
117 ASP ASP ASP ILE NH2 CMC 0.553672 0.913043
118 JBT 0.552083 0.896907
119 6NA COA 0.551515 0.882979
120 BSJ 0.545455 0.945652
121 DKA COA 0.541667 0.882979
122 EO3 COA 0.541667 0.882979
123 X90 COA 0.541667 0.882979
124 PLM COA 0.541667 0.882979
125 DAO COA 0.541667 0.882979
126 MYR COA 0.541667 0.882979
127 DCR COA 0.541667 0.882979
128 HMG 0.538922 0.902174
129 ACE SER ASP ALY THR NH2 COA 0.502591 0.913043
130 MET VAL ASN ALA CMC 0.5 0.913043
131 PAP 0.5 0.775281
132 ACE MET LEU GLY PRO NH2 COA 0.47549 0.913043
133 PPS 0.467626 0.721649
134 SFC 0.461111 0.934783
135 RFC 0.461111 0.934783
136 A3P 0.455224 0.764045
137 0WD 0.447205 0.774194
138 5AD NJS 0.433862 0.894737
139 PUA 0.408284 0.804348
140 PTJ 0.407895 0.833333
141 A22 0.405405 0.797753
142 UBG 0.4 0.847826
143 3AM 0.4 0.752809
144 PAJ 0.4 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: HFQ; 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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