Receptor
PDB id Resolution Class Description Source Keywords
3R35 1.8 Å EC: 3.1.2.23 CRYSTAL STRUCTURE OF ARTHROBACTER SP. STRAIN SU 4-HYDROXYBEN THIOESTERASE MUTANT E73D COMPLEXED WITH 4-HYDROXYPHENACYL C ARTHROBACTER SP. THIOESTERASE HOTDOG-FOLD HYDROLASE 4-HYDROXYBENZOYL-COA
Ref.: THE CATALYTIC MECHANISM OF THE HOTDOG-FOLD ENZYME SUPERFAMILY 4-HYDROXYBENZOYL-COA THIOESTERASE FROM ARTHROBACTER SP. STRAIN SU. BIOCHEMISTRY V. 51 7000 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4CO A:170;
B:170;
Valid;
Valid;
none;
none;
Kd = 2.2 nM
901.666 C29 H42 N7 O18 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R35 1.8 Å EC: 3.1.2.23 CRYSTAL STRUCTURE OF ARTHROBACTER SP. STRAIN SU 4-HYDROXYBEN THIOESTERASE MUTANT E73D COMPLEXED WITH 4-HYDROXYPHENACYL C ARTHROBACTER SP. THIOESTERASE HOTDOG-FOLD HYDROLASE 4-HYDROXYBENZOYL-COA
Ref.: THE CATALYTIC MECHANISM OF THE HOTDOG-FOLD ENZYME SUPERFAMILY 4-HYDROXYBENZOYL-COA THIOESTERASE FROM ARTHROBACTER SP. STRAIN SU. BIOCHEMISTRY V. 51 7000 2012
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3R34 Ki = 32 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3R3A - PHB C7 H6 O3 c1cc(ccc1C....
3 1Q4U Ki = 0.6 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
4 3TEA Kd = 9 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
5 3R3D Kd = 13 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
6 3R36 - PHB C7 H6 O3 c1cc(ccc1C....
7 3R37 Kd = 27 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
8 3R3C Kd = 220 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
9 3R35 Kd = 2.2 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
10 3R32 Kd = 6 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
11 3R3F Kd = 37 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
12 1Q4T Ki = 0.003 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
13 1Q4S - PHB C7 H6 O3 c1cc(ccc1C....
14 3R3B Kd = 37 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3R34 Ki = 32 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3R3A - PHB C7 H6 O3 c1cc(ccc1C....
3 1Q4U Ki = 0.6 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
4 3TEA Kd = 9 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
5 3R3D Kd = 13 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
6 3R36 - PHB C7 H6 O3 c1cc(ccc1C....
7 3R37 Kd = 27 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
8 3R3C Kd = 220 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
9 3R35 Kd = 2.2 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
10 3R32 Kd = 6 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
11 3R3F Kd = 37 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
12 1Q4T Ki = 0.003 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
13 1Q4S - PHB C7 H6 O3 c1cc(ccc1C....
14 3R3B Kd = 37 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3R34 Ki = 32 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3R3A - PHB C7 H6 O3 c1cc(ccc1C....
3 1Q4U Ki = 0.6 uM 4CA C28 H42 N7 O17 P3 S CC(C)(CO[P....
4 3TEA Kd = 9 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
5 3R3D Kd = 13 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
6 3R36 - PHB C7 H6 O3 c1cc(ccc1C....
7 3R37 Kd = 27 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
8 3R3C Kd = 220 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
9 3R35 Kd = 2.2 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
10 3R32 Kd = 6 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
11 3R3F Kd = 37 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
12 1Q4T Ki = 0.003 uM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
13 1Q4S - PHB C7 H6 O3 c1cc(ccc1C....
14 3R3B Kd = 37 nM 4CO C29 H42 N7 O18 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4CO; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 4CO 1 1
2 01A 0.917293 0.945652
3 0FQ 0.895522 0.988636
4 SOP 0.869231 0.966292
5 CMC 0.848485 0.966292
6 HFQ 0.829787 0.988764
7 4CA 0.824818 1
8 BCA 0.824818 0.977528
9 COF 0.817518 0.945055
10 COS 0.80303 0.944444
11 CAO 0.80303 0.934066
12 A1S 0.79562 0.966292
13 ACO 0.791045 0.934066
14 2CP 0.784173 0.955556
15 3KK 0.779412 0.944444
16 FYN 0.779412 0.965909
17 3CP 0.778571 0.966292
18 COK 0.773723 0.944444
19 OXK 0.773723 0.944444
20 UOQ 0.772414 0.945055
21 NHM 0.772414 0.945055
22 NHW 0.772414 0.945055
23 1VU 0.768116 0.934066
24 CO6 0.768116 0.944444
25 0T1 0.766917 0.94382
26 COA 0.766917 0.965909
27 WCA 0.765517 0.966667
28 DCA 0.765152 0.922222
29 30N 0.762963 0.885417
30 2MC 0.76259 0.904255
31 TGC 0.762238 0.955556
32 SCA 0.758865 0.944444
33 MC4 0.758865 0.894737
34 MLC 0.757143 0.944444
35 BCO 0.757143 0.944444
36 IVC 0.757143 0.955056
37 3HC 0.757143 0.955056
38 1HE 0.757143 0.945055
39 CIC 0.756944 0.966292
40 BYC 0.753521 0.966292
41 IRC 0.753521 0.955056
42 ETB 0.75188 0.89011
43 FAM 0.751825 0.923077
44 MCA 0.751773 0.934066
45 CAA 0.751773 0.955056
46 COO 0.751773 0.944444
47 AMX 0.75 0.954545
48 NHQ 0.746667 0.977273
49 0ET 0.746575 0.945055
50 YXR 0.746479 0.858586
51 YXS 0.746479 0.858586
52 2NE 0.744828 0.966667
53 CMX 0.744526 0.94382
54 SCO 0.744526 0.94382
55 CS8 0.741497 0.934783
56 HGG 0.741259 0.944444
57 KFV 0.741259 0.867347
58 COW 0.741259 0.955556
59 2KQ 0.741259 0.923913
60 1GZ 0.741259 0.934066
61 FCX 0.73913 0.913043
62 FAQ 0.736111 0.966292
63 MCD 0.735714 0.923077
64 HAX 0.733813 0.923077
65 01K 0.732026 0.966292
66 GRA 0.731034 0.944444
67 HXC 0.731034 0.923913
68 COT 0.727273 0.988636
69 YE1 0.727273 0.977273
70 SCD 0.725352 0.94382
71 KGP 0.723404 0.858586
72 CA6 0.723404 0.877551
73 YZS 0.723404 0.858586
74 CO8 0.721088 0.923913
75 1CZ 0.721088 0.934066
76 NMX 0.71831 0.875
77 5F9 0.716216 0.923913
78 MYA 0.716216 0.923913
79 UCC 0.716216 0.923913
80 DCC 0.716216 0.923913
81 MFK 0.716216 0.923913
82 ST9 0.716216 0.923913
83 J5H 0.715232 0.966292
84 CAJ 0.713287 0.923077
85 KGJ 0.708333 0.865979
86 1CV 0.706667 0.944444
87 CA5 0.70625 0.945652
88 DAK 0.703947 0.956044
89 LCV 0.703448 0.85
90 SO5 0.703448 0.85
91 HDC 0.701987 0.923913
92 4KX 0.701987 0.934783
93 MRS 0.697368 0.923913
94 MRR 0.697368 0.923913
95 KGA 0.693878 0.857143
96 CA8 0.693878 0.877551
97 YNC 0.69281 0.934066
98 8Z2 0.688312 0.913979
99 S0N 0.686667 0.944444
100 CA3 0.685535 0.988636
101 1HA 0.681529 0.966667
102 93M 0.680723 0.977528
103 F8G 0.672956 0.905263
104 93P 0.670732 0.977528
105 CCQ 0.664474 0.924731
106 7L1 0.648276 0.934066
107 RMW 0.644578 0.945055
108 UCA 0.630952 0.945055
109 CO7 0.625 0.944444
110 COD 0.624114 0.954545
111 N9V 0.621795 0.892473
112 OXT 0.594444 0.905263
113 5TW 0.587912 0.905263
114 4BN 0.587912 0.905263
115 BSJ 0.583333 0.956044
116 ASP ASP ASP ILE NH2 CMC 0.575581 0.923077
117 COA FLC 0.573333 0.932584
118 BUA COA 0.573248 0.912088
119 JBT 0.56383 0.886598
120 6NA COA 0.555556 0.892473
121 HMG 0.552147 0.912088
122 EO3 COA 0.545455 0.892473
123 X90 COA 0.545455 0.892473
124 DKA COA 0.545455 0.892473
125 DAO COA 0.545455 0.892473
126 PLM COA 0.545455 0.892473
127 DCR COA 0.545455 0.892473
128 MYR COA 0.545455 0.892473
129 MET VAL ASN ALA CMC 0.518717 0.923077
130 PAP 0.515385 0.784091
131 ACE SER ASP ALY THR NH2 COA 0.513228 0.923077
132 ACE MET LEU GLY PRO NH2 COA 0.492462 0.923077
133 SFC 0.471591 0.945055
134 RFC 0.471591 0.945055
135 PPS 0.470588 0.729167
136 A3P 0.469231 0.772727
137 0WD 0.458599 0.782609
138 5AD NJS 0.435484 0.904255
139 PTJ 0.418919 0.842697
140 PUA 0.418182 0.813187
141 3AM 0.412214 0.761364
142 UBG 0.40884 0.836957
143 NJP 0.407407 0.820225
144 9BG 0.407407 0.782609
145 A22 0.406897 0.806818
146 PAJ 0.401361 0.853933
147 A2D 0.4 0.795455
148 HQG 0.4 0.786517
149 3OD 0.4 0.797753
Similar Ligands (3D)
Ligand no: 1; Ligand: 4CO; 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 : 3R35; Ligand: 4CO; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4K4D HFQ 40.8759
2 4K4D HFQ 40.8759
Pocket No.: 2; Query (leader) PDB : 3R35; Ligand: 4CO; 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: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3R35; Ligand: 4CO; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4K4D HFQ 40.8759
2 4K4D HFQ 40.8759
Pocket No.: 4; Query (leader) PDB : 3R35; Ligand: 4CO; 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: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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