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
Ligand no: 1; Ligand: 4CO; Similar ligands found: 125
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 FYN 0.779412 0.965909
16 3KK 0.779412 0.944444
17 3CP 0.778571 0.966292
18 COK 0.773723 0.944444
19 OXK 0.773723 0.944444
20 NHW 0.772414 0.945055
21 NHM 0.772414 0.945055
22 UOQ 0.772414 0.945055
23 CO6 0.768116 0.944444
24 1VU 0.768116 0.934066
25 COA 0.766917 0.965909
26 0T1 0.766917 0.94382
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 1HE 0.757143 0.945055
35 MLC 0.757143 0.944444
36 BCO 0.757143 0.944444
37 IVC 0.757143 0.955056
38 3HC 0.757143 0.955056
39 CIC 0.756944 0.966292
40 IRC 0.753521 0.955056
41 BYC 0.753521 0.966292
42 ETB 0.75188 0.89011
43 FAM 0.751825 0.923077
44 COO 0.751773 0.944444
45 MCA 0.751773 0.934066
46 CAA 0.751773 0.955056
47 AMX 0.75 0.954545
48 NHQ 0.746667 0.977273
49 0ET 0.746575 0.945055
50 2NE 0.744828 0.966667
51 CMX 0.744526 0.94382
52 SCO 0.744526 0.94382
53 CS8 0.741497 0.934783
54 COW 0.741259 0.955556
55 2KQ 0.741259 0.923913
56 1GZ 0.741259 0.934066
57 HGG 0.741259 0.944444
58 FCX 0.73913 0.913043
59 FAQ 0.736111 0.966292
60 MCD 0.735714 0.923077
61 HAX 0.733813 0.923077
62 01K 0.732026 0.966292
63 HXC 0.731034 0.923913
64 GRA 0.731034 0.944444
65 COT 0.727273 0.988636
66 YE1 0.727273 0.977273
67 SCD 0.725352 0.94382
68 CA6 0.723404 0.877551
69 1CZ 0.721088 0.934066
70 CO8 0.721088 0.923913
71 NMX 0.71831 0.875
72 MYA 0.716216 0.923913
73 UCC 0.716216 0.923913
74 5F9 0.716216 0.923913
75 ST9 0.716216 0.923913
76 MFK 0.716216 0.923913
77 DCC 0.716216 0.923913
78 CAJ 0.713287 0.923077
79 1CV 0.706667 0.944444
80 CA5 0.70625 0.945652
81 DAK 0.703947 0.956044
82 4KX 0.701987 0.934783
83 HDC 0.701987 0.923913
84 MRR 0.697368 0.923913
85 MRS 0.697368 0.923913
86 CA8 0.693878 0.877551
87 YNC 0.69281 0.934066
88 8Z2 0.688312 0.913979
89 S0N 0.686667 0.944444
90 CA3 0.685535 0.988636
91 1HA 0.681529 0.966667
92 93M 0.680723 0.977528
93 F8G 0.672956 0.905263
94 93P 0.670732 0.977528
95 CCQ 0.664474 0.924731
96 7L1 0.648276 0.934066
97 UCA 0.630952 0.945055
98 CO7 0.625 0.944444
99 COD 0.624114 0.954545
100 OXT 0.594444 0.905263
101 5TW 0.587912 0.905263
102 4BN 0.587912 0.905263
103 BSJ 0.583333 0.956044
104 ASP ASP ASP ILE CMC NH2 0.575581 0.923077
105 JBT 0.56383 0.886598
106 HMG 0.552147 0.912088
107 COA PLM 0.545455 0.892473
108 PLM COA 0.545455 0.892473
109 PAP 0.515385 0.784091
110 ACE SER ASP ALY THR NH2 COA 0.513228 0.923077
111 191 0.479042 0.84
112 RFC 0.471591 0.945055
113 SFC 0.471591 0.945055
114 PPS 0.470588 0.729167
115 A3P 0.469231 0.772727
116 0WD 0.458599 0.782609
117 PTJ 0.418919 0.842697
118 PUA 0.418182 0.813187
119 3AM 0.412214 0.761364
120 NJP 0.407407 0.820225
121 A22 0.406897 0.806818
122 PAJ 0.401361 0.853933
123 YAP 0.401316 0.820225
124 3OD 0.4 0.797753
125 A2D 0.4 0.795455
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: 1
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
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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
APoc FAQ
Feedback