Receptor
PDB id Resolution Class Description Source Keywords
1LO8 1.8 Å EC: 3.1.2.23 X-RAY CRYSTAL STRUCTURE OF 4-HYDROXYBENZOYL COA THIOESTERASE WITH 4-HYDROXYBENZYL COA PSEUDOMONAS SP. CBS3 THIOESTERASE HOT DOG FOLD CATALYTIC MECHANISM HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSES OF INHIBITOR AND SU COMPLEXES OF WILD-TYPE AND MUTANT 4-HYDROXYBENZOYL-THIOESTERASE. J.BIOL.CHEM. V. 277 27468 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4CA A:170;
Valid;
none;
Ki = 0.26 uM
873.656 C28 H42 N7 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LO8 1.8 Å EC: 3.1.2.23 X-RAY CRYSTAL STRUCTURE OF 4-HYDROXYBENZOYL COA THIOESTERASE WITH 4-HYDROXYBENZYL COA PSEUDOMONAS SP. CBS3 THIOESTERASE HOT DOG FOLD CATALYTIC MECHANISM HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSES OF INHIBITOR AND SU COMPLEXES OF WILD-TYPE AND MUTANT 4-HYDROXYBENZOYL-THIOESTERASE. J.BIOL.CHEM. V. 277 27468 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LO7 Kd = 0.33 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
2 1LO8 Ki = 0.26 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LO7 Kd = 0.33 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
2 1LO8 Ki = 0.26 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LO7 Kd = 0.33 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
2 1LO8 Ki = 0.26 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4CA; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 4CA 1 1
2 SOP 0.838462 0.966292
3 CMC 0.832061 0.966292
4 COS 0.828125 0.944444
5 CAO 0.828125 0.934066
6 4CO 0.824818 1
7 2CP 0.820895 0.955556
8 A1S 0.819549 0.966292
9 ACO 0.815385 0.934066
10 BCA 0.808824 0.977528
11 FYN 0.80303 0.965909
12 3KK 0.80303 0.944444
13 COF 0.801471 0.945055
14 3CP 0.801471 0.966292
15 30N 0.8 0.885417
16 COK 0.796992 0.944444
17 OXK 0.796992 0.944444
18 1VU 0.791045 0.934066
19 CO6 0.791045 0.944444
20 COA 0.790698 0.965909
21 0T1 0.790698 0.94382
22 DCA 0.789062 0.922222
23 2MC 0.785185 0.904255
24 01A 0.780142 0.945652
25 0ET 0.780142 0.945055
26 MLC 0.779412 0.944444
27 3HC 0.779412 0.955056
28 IVC 0.779412 0.955056
29 1HE 0.779412 0.945055
30 BCO 0.779412 0.944444
31 CIC 0.778571 0.966292
32 HFQ 0.776224 0.988764
33 1GZ 0.775362 0.934066
34 ETB 0.775194 0.89011
35 WCA 0.774648 0.966667
36 COO 0.773723 0.944444
37 CAA 0.773723 0.955056
38 MCA 0.773723 0.934066
39 0FQ 0.77305 0.988636
40 AMX 0.772727 0.954545
41 FAQ 0.769784 0.966292
42 YXR 0.768116 0.858586
43 SCA 0.768116 0.944444
44 MC4 0.768116 0.894737
45 YXS 0.768116 0.858586
46 SCO 0.766917 0.94382
47 CMX 0.766917 0.94382
48 COW 0.76259 0.955556
49 2KQ 0.76259 0.923913
50 BYC 0.76259 0.966292
51 IRC 0.76259 0.955056
52 HGG 0.76259 0.944444
53 KFV 0.76259 0.867347
54 FAM 0.761194 0.923077
55 FCX 0.761194 0.913043
56 YE1 0.76087 0.977273
57 TGC 0.758865 0.955556
58 MCD 0.757353 0.923077
59 UOQ 0.756944 0.945055
60 NHM 0.756944 0.945055
61 NHW 0.756944 0.945055
62 HAX 0.755556 0.923077
63 2NE 0.753521 0.966667
64 GRA 0.751773 0.944444
65 HXC 0.751773 0.923913
66 SCD 0.746377 0.94382
67 KGP 0.744526 0.858586
68 YZS 0.744526 0.858586
69 CA6 0.744526 0.877551
70 NHQ 0.743243 0.977273
71 CO8 0.741259 0.923913
72 1CZ 0.741259 0.934066
73 NMX 0.73913 0.875
74 1CV 0.737931 0.944444
75 CS8 0.737931 0.934783
76 MFK 0.736111 0.923913
77 UCC 0.736111 0.923913
78 MYA 0.736111 0.923913
79 ST9 0.736111 0.923913
80 DCC 0.736111 0.923913
81 5F9 0.736111 0.923913
82 CAJ 0.733813 0.923077
83 KGJ 0.728571 0.865979
84 CA8 0.725352 0.877551
85 KGA 0.725352 0.857143
86 COT 0.723684 0.988636
87 LCV 0.723404 0.85
88 SO5 0.723404 0.85
89 4KX 0.721088 0.934783
90 HDC 0.721088 0.923913
91 01K 0.717105 0.966292
92 MRS 0.716216 0.923913
93 MRR 0.716216 0.923913
94 J5H 0.711409 0.966292
95 YNC 0.711409 0.934066
96 DAK 0.711409 0.956044
97 8Z2 0.706667 0.913979
98 CA3 0.703226 0.988636
99 1HA 0.699346 0.966667
100 CCQ 0.693878 0.924731
101 S0N 0.693878 0.944444
102 CA5 0.691824 0.945652
103 F8G 0.690323 0.905263
104 93P 0.6875 0.977528
105 RMW 0.68125 0.945055
106 7L1 0.666667 0.934066
107 93M 0.666667 0.977528
108 UCA 0.646341 0.945055
109 COD 0.642336 0.954545
110 CO7 0.641892 0.944444
111 OXT 0.626437 0.905263
112 N9V 0.616883 0.892473
113 COA FLC 0.6 0.932584
114 BUA COA 0.598684 0.912088
115 JBT 0.593407 0.886598
116 5TW 0.592179 0.905263
117 4BN 0.592179 0.905263
118 BSJ 0.587571 0.956044
119 6NA COA 0.579618 0.892473
120 HMG 0.575949 0.912088
121 X90 COA 0.56875 0.892473
122 EO3 COA 0.56875 0.892473
123 MYR COA 0.56875 0.892473
124 DAO COA 0.56875 0.892473
125 DCR COA 0.56875 0.892473
126 DKA COA 0.56875 0.892473
127 PLM COA 0.56875 0.892473
128 ASP ASP ASP ILE NH2 CMC 0.561404 0.923077
129 PAP 0.531746 0.784091
130 ACE SER ASP ALY THR NH2 COA 0.508021 0.923077
131 MET VAL ASN ALA CMC 0.505376 0.923077
132 SFC 0.5 0.945055
133 RFC 0.5 0.945055
134 PPS 0.484848 0.729167
135 A3P 0.484127 0.772727
136 ACE MET LEU GLY PRO NH2 COA 0.472362 0.923077
137 0WD 0.470588 0.782609
138 5AD NJS 0.453039 0.904255
139 PTJ 0.430556 0.842697
140 3AM 0.425197 0.761364
141 HQG 0.421429 0.786517
142 PUA 0.419753 0.813187
143 A22 0.41844 0.806818
144 PAJ 0.412587 0.853933
145 A2D 0.412214 0.795455
146 3OD 0.410959 0.797753
147 UBG 0.410112 0.836957
148 9BG 0.408805 0.782609
149 AGS 0.408759 0.78022
150 ATR 0.408759 0.772727
151 ADP 0.402985 0.795455
152 ADQ 0.402778 0.797753
153 A2R 0.401408 0.786517
154 FYA 0.401361 0.806818
155 NJP 0.4 0.820225
156 8LE 0.4 0.820225
Similar Ligands (3D)
Ligand no: 1; Ligand: 4CA; 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 : 1LO8; Ligand: 4CA; 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: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LO8; Ligand: 4CA; 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: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1LO8; Ligand: 4CA; 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: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LO8; Ligand: 4CA; 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: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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