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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: 108
This union binding pocket(no: 1) in the query (biounit: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA None
2 4MZQ 1VU None
3 1PTR PRB None
4 4CL6 7SB None
5 1L7N AF3 None
6 1LVW TYD None
7 1L7N ALF None
8 3KP6 SAL None
9 3KO0 TFP None
10 4XUB 43D None
11 5HDA SER MET PRO GLU LEU SER PRO VAL LEU None
12 5N17 8FK None
13 2ZQO NGA None
14 1MJT ITU None
15 5FH7 5XL None
16 1ZEI CRS None
17 4CS9 AMP 1.3245
18 3B9Z CO2 1.3245
19 4WCX MET 1.3245
20 1TLG GAL 1.6
21 4EKQ NPO 1.98676
22 2X2M X2M 1.98676
23 2J5V RGP 1.98676
24 6GIU L69 1.98676
25 2CYE COA 2.25564
26 1H5R THM 2.64901
27 5HVJ ANP 2.64901
28 1LDN OXM 2.64901
29 3TKY N7I 2.64901
30 5VLQ ANP 2.64901
31 1H5S TMP 2.64901
32 5Z20 OXM 2.64901
33 5N18 8HZ 2.75229
34 4Y4V DAL 3.31126
35 4GNC ASO 3.31126
36 5GQX GLC GLC GLC GLC GLC GLC GLC 3.31126
37 2W9S TOP 3.31126
38 2QLU ADE 3.31126
39 5HV7 RBL 3.97351
40 4LO2 GAL BGC 3.97351
41 4OUJ LBT 3.97351
42 1JXN MFU 3.97351
43 4D1J DGJ 3.97351
44 3DAK ANP 3.97351
45 5UN9 NHT 3.97351
46 1LR8 IHS 4.05405
47 3KV8 FAH 4.31655
48 4YEF 4CQ 4.49438
49 3WXL ADP 4.63576
50 3NJQ NJQ 4.63576
51 5CDH TLA 4.63576
52 5JBX MLI 4.63576
53 1Z0N BCD 5.20833
54 2AWN ADP 5.29801
55 2GNK ATP 5.35714
56 1O9U ADZ 5.96026
57 2WDQ CBE 5.96026
58 1MAI I3P 6.10687
59 4IEN COA 6.62252
60 1VPM COA 6.62252
61 5OSW DIU 7.28477
62 5XLS URA 7.28477
63 5L8L ADP 7.28477
64 5DQW ADP 7.28477
65 2OI2 DP6 7.28477
66 4RJD TFP 7.57576
67 1PN4 HDC 7.94702
68 2Z49 AMG 7.94702
69 2Z48 NGA 7.94702
70 5YW5 ADE 7.94702
71 2D24 XYS XYS 7.94702
72 1PFK ADP 7.94702
73 2Z48 A2G 7.94702
74 4B2D SER 7.94702
75 3IP8 B85 7.94702
76 1JGS SAL 7.97101
77 5D3X 4IP 8.38323
78 3FXU TSU 8.60927
79 4HZO COA 9.27152
80 3UXM 0DN 9.93377
81 5AZC PGT 9.93377
82 4MOB COA 9.93377
83 2GN2 C5P 9.94152
84 4GAH 0ET 10.596
85 5NJI 8Z2 10.596
86 5C9P FUC 10.596
87 3IX9 MTX 10.596
88 3LL4 2FP 11.2583
89 4DXJ 0M9 11.2583
90 1VBO MAN MAN MAN 11.9205
91 3BJK CIT 12.5828
92 1KNM LAT 13.0769
93 4LHD GLY 13.245
94 2V1O COA 15.894
95 4YEE 4CQ 17.7778
96 5UI2 SUC 18.543
97 4IP7 FLC 18.543
98 5ZCO CHD 18.6441
99 4R4U COA 21.8543
100 4MJ0 BGC SIA SIA GAL 24.5033
101 4MJ0 SIA SIA 24.5033
102 3F8C HT1 26.9841
103 4OB6 S2T 27.1523
104 3F5O UOC COA 28.3784
105 1WN3 HXC 35.2941
106 4K4D HFQ 40.8759
107 4K49 HFQ 41.9118
108 4M20 COA 44.8819
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: 25
This union binding pocket(no: 3) in the query (biounit: 3r35.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2F7A BEZ 1.3245
2 4X1Z FUC GAL NDG 2.64901
3 2VWT PYR 2.64901
4 1SQL GUN 2.73973
5 4G9N NGA 2.7972
6 1UW1 ADP 3.75
7 3BP1 GUN 3.97351
8 3Q3H UDP 3.97351
9 4KBA 1QM 3.97351
10 2XOC ADP 3.97351
11 2X1L MET 4.63576
12 1Z6K OAA 4.63576
13 6EK3 OUL 5.29801
14 3AB4 THR 6.62252
15 3HCH RSM 7.53425
16 3LQV ADE 7.69231
17 1JA9 PYQ 7.94702
18 5KBZ 3B2 8.60927
19 5CLO NS8 10.1695
20 1I7E IBS 12.5828
21 1GPM CIT 13.9073
22 2DPY ADP 18.543
23 2WJG GDP 19.2053
24 5FBK TCR 27.1523
25 5HMC 5NE 42.5532
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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