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 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: UOQ; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 UOQ 1 1
2 NHM 1 1
3 NHW 1 1
4 SOP 0.849624 0.977528
5 0ET 0.842857 1
6 CMC 0.82963 0.955556
7 MFK 0.822695 0.977778
8 ST9 0.822695 0.977778
9 MYA 0.822695 0.977778
10 UCC 0.822695 0.977778
11 DCC 0.822695 0.977778
12 5F9 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 MRS 0.787671 0.977778
19 MRR 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 FYN 0.76259 0.955056
36 3KK 0.76259 0.955556
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 CAA 0.736111 0.944444
57 MCA 0.736111 0.945055
58 COO 0.736111 0.934066
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 SCA 0.731034 0.934066
64 HAX 0.730496 0.913043
65 2NE 0.72973 0.913979
66 01K 0.729032 0.977528
67 SCO 0.728571 0.933333
68 GRA 0.727891 0.934066
69 NMX 0.727273 0.865979
70 1GZ 0.726027 0.923913
71 BYC 0.726027 0.934066
72 IRC 0.726027 0.944444
73 2KQ 0.726027 0.956044
74 YNC 0.723684 0.923913
75 FCX 0.723404 0.903226
76 FAM 0.723404 0.913043
77 BCA 0.721088 0.923913
78 FAQ 0.721088 0.934066
79 CA6 0.72028 0.907216
80 COT 0.713376 0.955556
81 1CZ 0.706667 0.923913
82 CA8 0.702703 0.85
83 CA3 0.69375 0.955556
84 1CV 0.69281 0.934066
85 WCA 0.69281 0.913979
86 YE1 0.689189 0.923077
87 4KX 0.688312 0.904255
88 S0N 0.684211 0.913043
89 CA5 0.682927 0.914894
90 DAK 0.679487 0.924731
91 1HA 0.679245 0.913979
92 93M 0.678571 0.945055
93 93P 0.668675 0.945055
94 CCQ 0.651613 0.935484
95 CO7 0.633987 0.934066
96 COA MYR 0.632911 0.945055
97 PLM COA 0.632911 0.945055
98 COA PLM 0.632911 0.945055
99 UCA 0.629412 0.956044
100 COD 0.611111 0.94382
101 OXT 0.584699 0.915789
102 5TW 0.578378 0.915789
103 4BN 0.578378 0.915789
104 JBT 0.563158 0.896907
105 HMG 0.551515 0.902174
106 BSJ 0.548387 0.924731
107 ACE SER ASP ALY THR NH2 COA 0.515464 0.934066
108 PAP 0.503759 0.775281
109 UOC COA 0.484277 0.766667
110 RFC 0.47191 0.934783
111 SFC 0.47191 0.934783
112 191 0.470588 0.868687
113 PPS 0.460432 0.721649
114 0WD 0.459119 0.755319
115 1ZZ 0.458904 0.866667
116 A3P 0.458647 0.764045
117 OMR 0.442308 0.877778
118 PUA 0.419162 0.784946
119 A22 0.417808 0.777778
120 MYR AMP 0.417219 0.846154
121 3AM 0.413534 0.752809
122 PTJ 0.410596 0.833333
123 ATR 0.408451 0.764045
124 5SV 0.405405 0.853933
125 YLB 0.403727 0.888889
126 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: 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
Feedback