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 18 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: HFQ; Similar ligands found: 119
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 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 3KK 0.757143 0.934066
20 FYN 0.757143 0.955056
21 3CP 0.756944 0.955556
22 COK 0.751773 0.934066
23 OXK 0.751773 0.934066
24 BCA 0.751724 0.966667
25 MC4 0.75 0.885417
26 CIC 0.748299 0.955556
27 2NE 0.748299 0.977778
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 1HE 0.736111 0.934783
38 IVC 0.736111 0.944444
39 CS8 0.733333 0.924731
40 IRC 0.732877 0.944444
41 COW 0.732877 0.966667
42 CAA 0.731034 0.944444
43 MCA 0.731034 0.923913
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 SCA 0.726027 0.934066
50 SCO 0.723404 0.933333
51 CMX 0.723404 0.933333
52 HXC 0.722973 0.913979
53 BYC 0.721088 0.955556
54 1GZ 0.721088 0.923913
55 2KQ 0.721088 0.913979
56 HGG 0.721088 0.934066
57 FCX 0.71831 0.903226
58 FAM 0.71831 0.913043
59 FAQ 0.716216 0.955556
60 MCD 0.715278 0.913043
61 01K 0.713376 0.955556
62 CO8 0.713333 0.913979
63 HAX 0.713287 0.913043
64 GRA 0.711409 0.934066
65 WCA 0.710526 0.956044
66 COT 0.708861 0.977528
67 ST9 0.708609 0.913979
68 MFK 0.708609 0.913979
69 5F9 0.708609 0.913979
70 UCC 0.708609 0.913979
71 DCC 0.708609 0.913979
72 MYA 0.708609 0.913979
73 YE1 0.707483 0.966292
74 HDC 0.705882 0.913979
75 SCD 0.705479 0.933333
76 CA6 0.703448 0.868687
77 1CZ 0.701987 0.923913
78 S0N 0.701987 0.955556
79 NMX 0.69863 0.865979
80 4KX 0.694805 0.924731
81 CAJ 0.693878 0.913043
82 MRS 0.690323 0.913979
83 MRR 0.690323 0.913979
84 1CV 0.688312 0.934066
85 1HA 0.685535 0.977778
86 8Z2 0.681529 0.904255
87 CA5 0.678788 0.935484
88 CA8 0.675497 0.868687
89 DAK 0.675159 0.945652
90 YNC 0.675159 0.923913
91 CA3 0.668712 0.977528
92 93M 0.654971 0.966667
93 93P 0.64497 0.966667
94 CCQ 0.636943 0.914894
95 CO7 0.619355 0.934066
96 UCA 0.616279 0.934783
97 COD 0.606897 0.94382
98 4BN 0.592391 0.895833
99 5TW 0.592391 0.895833
100 OXT 0.581522 0.915789
101 JBT 0.552083 0.896907
102 BSJ 0.545455 0.945652
103 COA PLM 0.541667 0.882979
104 COA MYR 0.541667 0.882979
105 PLM COA 0.541667 0.882979
106 HMG 0.538922 0.902174
107 PAP 0.5 0.775281
108 ACE SER ASP ALY THR NH2 COA 0.497462 0.913043
109 PPS 0.467626 0.721649
110 RFC 0.461111 0.934783
111 SFC 0.461111 0.934783
112 191 0.459302 0.85
113 A3P 0.455224 0.764045
114 0WD 0.447205 0.774194
115 PUA 0.408284 0.804348
116 PTJ 0.407895 0.833333
117 A22 0.405405 0.797753
118 3AM 0.4 0.752809
119 PAJ 0.4 0.844444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found: 63
This union binding pocket(no: 1) in the query (biounit: 4k49.bio1) has 67 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LR8 IHS 0.001391 0.47226 None
2 1PN4 HDC 0.0001145 0.47088 None
3 1PTR PRB 0.006697 0.4531 None
4 3I7V B4P 0.009425 0.43653 None
5 2CYE COA 0.001916 0.43434 None
6 3IP8 B85 0.01719 0.41869 None
7 5UDS ATP 0.01927 0.41615 None
8 3KJQ B94 0.01945 0.41218 None
9 3DAK ANP 0.01931 0.40878 None
10 1VC9 ATP 0.0316 0.40506 None
11 3LQV ADE 0.04306 0.40091 None
12 1A5Z FBP 0.03177 0.40493 1.5674
13 5FDZ 5X0 0.03205 0.40474 1.68067
14 4DSU BZI 0.04414 0.4071 2.20588
15 4MZQ 1VU 0.0000502 0.40645 2.20588
16 3GD8 GOL 0.04942 0.40148 2.20588
17 2G30 ALA ALA PHE 0.002322 0.47896 2.94118
18 1O9U ADZ 0.006299 0.44226 2.94118
19 2V7O DRN 0.03846 0.40426 2.94118
20 1KQR MNA 0.0354 0.40422 2.94118
21 2VN9 GVD 0.04534 0.40045 2.94118
22 2Z49 AMG 0.01129 0.44681 3.67647
23 4CT7 TRP 0.04188 0.40011 3.67647
24 4KBA 1QM 0.003385 0.45975 4.41176
25 5E5U 1PS 0.008997 0.42089 4.41176
26 3EZ2 ADP 0.04521 0.40052 4.41176
27 5WSY 7UC 0.02278 0.41631 5.14706
28 2OI2 DP6 0.01675 0.41543 5.14706
29 1C1X HFA 0.02342 0.40811 5.14706
30 1KC7 PPR 0.04251 0.40806 5.14706
31 2ZV2 609 0.02802 0.40776 5.14706
32 4XH0 ADP 0.04724 0.40505 5.14706
33 1I0B PEL 0.03507 0.40371 5.14706
34 5NJI 8Z2 0.00001413 0.45607 5.88235
35 4LO2 GAL BGC 0.02265 0.4377 5.88235
36 1J84 BGC BGC BGC BGC 0.0159 0.43173 5.88235
37 3KDM TES 0.03017 0.41363 5.88235
38 2R0D 4IP 0.0287 0.41101 5.88235
39 1IZO PAM 0.02937 0.41048 5.88235
40 1WDA BAG 0.03124 0.40906 5.88235
41 5HVJ ANP 0.04791 0.40149 5.88235
42 1FHX 4IP 0.03627 0.40953 6.20155
43 4CS9 AMP 0.003998 0.46878 6.61765
44 4M6T SAM 0.0192 0.43093 6.61765
45 2QLU ADE 0.03619 0.40501 6.61765
46 3H11 ALA ILE GLU THR ASA 0.0254 0.40634 8.08823
47 3E7S AT2 0.008986 0.45125 9.55882
48 2EB5 OXL 0.03196 0.40885 9.55882
49 2WDQ TEO 0.04825 0.40275 9.56522
50 4R4U COA 0.0006258 0.46322 10.2941
51 2CXG GLC GLC 0.02725 0.42149 10.2941
52 4CQK PIO 0.03177 0.41526 10.6383
53 1XPJ TLA 0.02567 0.4028 11.9048
54 2NVK NAP 0.04105 0.40659 12.5
55 4GAH 0ET 0.00002462 0.50196 13.9706
56 1ZOS MTM 0.01545 0.4068 16.1765
57 2I74 MAN MAN MAN MAN 0.0431 0.40553 17.6471
58 1WN3 HXC 0.0000122 0.51909 18.3824
59 1JT2 FER 0.02093 0.42014 19.1176
60 3F5O UOC COA 0.000001975 0.48538 22.0588
61 2H88 TEO 0.04273 0.40182 25
62 4ZRB COA 0.00000304 0.42536 38.2353
63 3R35 4CO 0.0003512 0.46284 41.9118
Pocket No.: 2; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found: 27
This union binding pocket(no: 3) in the query (biounit: 4k49.bio2) has 64 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IEN COA 0.005701 0.42137 None
2 1QKQ MAN 0.0253 0.40059 None
3 3W9K MYR 0.02112 0.40795 2.20588
4 4B4Q A2G GAL NAG FUC GAL GLC 0.02942 0.41553 2.94118
5 2Z48 NGA 0.04926 0.40675 3.67647
6 1T5C ADP 0.03751 0.40149 3.67647
7 5E5U MLI 0.004603 0.4218 4.41176
8 1G41 ADP 0.01809 0.41127 4.41176
9 2F2U M77 0.03858 0.4016 4.41176
10 4XUB 43D 0.03457 0.40408 5.12821
11 4LJ9 ACP 0.006199 0.44255 5.14706
12 4WCX MET 0.04287 0.41209 5.14706
13 2ZWI C5P 0.02656 0.41002 5.14706
14 1BW9 PPY 0.02348 0.40568 5.14706
15 1QXA GLY GLY GLY 0.03961 0.40451 5.14706
16 5MUL BDP 0.01185 0.44043 5.88235
17 3VU2 CEX 0.02871 0.41611 5.88235
18 3AQT RCO 0.04353 0.40697 5.88235
19 1EB9 HBA 0.03071 0.40323 5.88235
20 3LN9 FLC 0.004982 0.4439 7.35294
21 2QEH SRO 0.04042 0.40414 8.82353
22 1WAP TRP 0.01923 0.4066 9.33333
23 1TMX BEZ 0.03515 0.40738 11.0294
24 3BJK CIT 0.0002622 0.44169 12.5
25 1GXU 2HP 0.03811 0.4208 13.1868
26 2CDO GAL AAL GAL AAL GAL AAL 0.04113 0.40626 13.9706
27 1VBO MAN MAN MAN 0.02409 0.41905 14.7059
Pocket No.: 4; Query (leader) PDB : 4K49; Ligand: HFQ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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