Receptor
PDB id Resolution Class Description Source Keywords
4K4D 2.17 Å EC: 3.1.2.- X-RAY CRYSTAL STRUCTURE OF E. COLI YBDB COMPLEXED WITH 2,4- DIHYDROXYPHENACYL-COA ESCHERICHIA COLI HOTDOG FOLD THIOEATSRASE 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
ACT B:202;
B:203;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
HFQ B:201;
A:201;
Valid;
Valid;
none;
none;
Ki = 5.9 uM
917.666 C29 H42 N7 O19 P3 S CC(C)...
MLI A:202;
Valid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K4D 2.17 Å EC: 3.1.2.- X-RAY CRYSTAL STRUCTURE OF E. COLI YBDB COMPLEXED WITH 2,4- DIHYDROXYPHENACYL-COA ESCHERICHIA COLI HOTDOG FOLD THIOEATSRASE HYDROLASE
Ref.: STRUCTURE AND CATALYSIS IN THE ESCHERICHIA COLI HOT THIOESTERASE PARALOGS YDII AND YBDB. BIOCHEMISTRY V. 53 4788 2014
Members (2)
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....
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: HFQ; Similar ligands found: 133
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 COS 0.792593 0.934066
9 CAO 0.792593 0.923913
10 ACO 0.781022 0.923913
11 4CA 0.776224 0.988764
12 UOQ 0.77551 0.934783
13 NHW 0.77551 0.934783
14 NHM 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 3HC 0.736111 0.944444
36 MLC 0.736111 0.934066
37 IVC 0.736111 0.944444
38 1HE 0.736111 0.934783
39 CS8 0.733333 0.924731
40 COW 0.732877 0.966667
41 IRC 0.732877 0.944444
42 MCA 0.731034 0.923913
43 CAA 0.731034 0.944444
44 COO 0.731034 0.934066
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 SCA 0.726027 0.934066
51 YXR 0.726027 0.85
52 SCO 0.723404 0.933333
53 CMX 0.723404 0.933333
54 HXC 0.722973 0.913979
55 2KQ 0.721088 0.913979
56 BYC 0.721088 0.955556
57 KFV 0.721088 0.858586
58 1GZ 0.721088 0.923913
59 HGG 0.721088 0.934066
60 FAM 0.71831 0.913043
61 FCX 0.71831 0.903226
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 UCC 0.708609 0.913979
71 MYA 0.708609 0.913979
72 ST9 0.708609 0.913979
73 5F9 0.708609 0.913979
74 MFK 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 S0N 0.701987 0.955556
83 1CZ 0.701987 0.923913
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 CCQ 0.636943 0.914894
107 CO7 0.619355 0.934066
108 UCA 0.616279 0.934783
109 COD 0.606897 0.94382
110 5TW 0.592391 0.895833
111 4BN 0.592391 0.895833
112 N9V 0.58642 0.882979
113 OXT 0.581522 0.915789
114 COA FLC 0.558442 0.922222
115 ASP ASP ASP ILE CMC NH2 0.553672 0.913043
116 JBT 0.552083 0.896907
117 BSJ 0.545455 0.945652
118 PLM COA 0.541667 0.882979
119 COA PLM 0.541667 0.882979
120 HMG 0.538922 0.902174
121 ACE SER ASP ALY THR NH2 COA 0.502591 0.913043
122 PAP 0.5 0.775281
123 PPS 0.467626 0.721649
124 SFC 0.461111 0.934783
125 RFC 0.461111 0.934783
126 191 0.459302 0.85
127 A3P 0.455224 0.764045
128 0WD 0.447205 0.774194
129 PUA 0.408284 0.804348
130 PTJ 0.407895 0.833333
131 A22 0.405405 0.797753
132 PAJ 0.4 0.844444
133 3AM 0.4 0.752809
Ligand no: 2; Ligand: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K4D; Ligand: HFQ; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4k4d.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 3R35 4CO 40.8759
2 3R35 4CO 40.8759
Pocket No.: 2; Query (leader) PDB : 4K4D; Ligand: MLI; 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: 4k4d.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4K4D; Ligand: HFQ; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4k4d.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 3R35 4CO 40.8759
2 3R35 4CO 40.8759
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