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 COMPLEXED WITH 4-HYDROXYBENZYL COA PSEUDOMONAS SP. CBS3 THIOESTERASE HOT DOG FOLD CATALYTIC MECHANISM HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSES OF INHIBITOR AND SUBSTRATE COMPLEXES OF WILD-TYPE AND MUTANT 4-HYDROXYBENZOYL-COA 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 COMPLEXED WITH 4-HYDROXYBENZYL COA PSEUDOMONAS SP. CBS3 THIOESTERASE HOT DOG FOLD CATALYTIC MECHANISM HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSES OF INHIBITOR AND SUBSTRATE COMPLEXES OF WILD-TYPE AND MUTANT 4-HYDROXYBENZOYL-COA 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
Ligand no: 1; Ligand: 4CA; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 4CA 1 1
2 SOP 0.838462 0.966292
3 CMC 0.832061 0.966292
4 CAO 0.828125 0.934066
5 COS 0.828125 0.944444
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 3CP 0.801471 0.966292
14 COF 0.801471 0.945055
15 30N 0.8 0.885417
16 COK 0.796992 0.944444
17 OXK 0.796992 0.944444
18 CO6 0.791045 0.944444
19 1VU 0.791045 0.934066
20 0T1 0.790698 0.94382
21 COA 0.790698 0.965909
22 DCA 0.789062 0.922222
23 2MC 0.785185 0.904255
24 0ET 0.780142 0.945055
25 01A 0.780142 0.945652
26 BCO 0.779412 0.944444
27 MLC 0.779412 0.944444
28 3HC 0.779412 0.955056
29 1HE 0.779412 0.945055
30 IVC 0.779412 0.955056
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 CAA 0.773723 0.955056
37 COO 0.773723 0.944444
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 SCA 0.768116 0.944444
43 MC4 0.768116 0.894737
44 SCO 0.766917 0.94382
45 CMX 0.766917 0.94382
46 2KQ 0.76259 0.923913
47 HGG 0.76259 0.944444
48 IRC 0.76259 0.955056
49 COW 0.76259 0.955556
50 BYC 0.76259 0.966292
51 FCX 0.761194 0.913043
52 FAM 0.761194 0.923077
53 YE1 0.76087 0.977273
54 TGC 0.758865 0.955556
55 MCD 0.757353 0.923077
56 UOQ 0.756944 0.945055
57 NHW 0.756944 0.945055
58 NHM 0.756944 0.945055
59 HAX 0.755556 0.923077
60 2NE 0.753521 0.966667
61 GRA 0.751773 0.944444
62 HXC 0.751773 0.923913
63 SCD 0.746377 0.94382
64 CA6 0.744526 0.877551
65 NHQ 0.743243 0.977273
66 1CZ 0.741259 0.934066
67 CO8 0.741259 0.923913
68 NMX 0.73913 0.875
69 CS8 0.737931 0.934783
70 1CV 0.737931 0.944444
71 MYA 0.736111 0.923913
72 UCC 0.736111 0.923913
73 ST9 0.736111 0.923913
74 MFK 0.736111 0.923913
75 DCC 0.736111 0.923913
76 5F9 0.736111 0.923913
77 CAJ 0.733813 0.923077
78 CA8 0.725352 0.877551
79 COT 0.723684 0.988636
80 HDC 0.721088 0.923913
81 4KX 0.721088 0.934783
82 01K 0.717105 0.966292
83 MRS 0.716216 0.923913
84 MRR 0.716216 0.923913
85 DAK 0.711409 0.956044
86 YNC 0.711409 0.934066
87 8Z2 0.706667 0.913979
88 CA3 0.703226 0.988636
89 1HA 0.699346 0.966667
90 CCQ 0.693878 0.924731
91 S0N 0.693878 0.944444
92 CA5 0.691824 0.945652
93 93P 0.6875 0.977528
94 93M 0.666667 0.977528
95 UCA 0.646341 0.945055
96 COD 0.642336 0.954545
97 CO7 0.641892 0.944444
98 OXT 0.626437 0.905263
99 JBT 0.593407 0.886598
100 5TW 0.592179 0.905263
101 4BN 0.592179 0.905263
102 BSJ 0.587571 0.956044
103 HMG 0.575949 0.912088
104 COA PLM 0.56875 0.892473
105 PLM COA 0.56875 0.892473
106 COA MYR 0.56875 0.892473
107 PAP 0.531746 0.784091
108 ACE SER ASP ALY THR NH2 COA 0.510526 0.923077
109 SFC 0.5 0.945055
110 RFC 0.5 0.945055
111 191 0.490798 0.84
112 PPS 0.484848 0.729167
113 A3P 0.484127 0.772727
114 0WD 0.470588 0.782609
115 YAP 0.431507 0.820225
116 PTJ 0.430556 0.842697
117 3AM 0.425197 0.761364
118 PUA 0.419753 0.813187
119 A22 0.41844 0.806818
120 PAJ 0.412587 0.853933
121 A2D 0.412214 0.795455
122 3OD 0.410959 0.797753
123 TYR AMP 0.409396 0.788889
124 SAP 0.408759 0.78022
125 AGS 0.408759 0.78022
126 ATR 0.408759 0.772727
127 ADP 0.402985 0.795455
128 ADQ 0.402778 0.797753
129 A2R 0.401408 0.786517
130 FYA 0.401361 0.806818
131 NJP 0.4 0.820225
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LO8; Ligand: 4CA; Similar sites found: 120
This union binding pocket(no: 1) in the query (biounit: 1lo8.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 CIT 0.001657 0.57217 None
2 1SS4 GSH 0.00542 0.50939 None
3 1ULE GLA GAL NAG 0.002963 0.49365 None
4 3S9K CIT 0.01329 0.46655 None
5 2VKL MLT 0.0289 0.45312 None
6 2Q37 3AL 0.01295 0.44185 None
7 4PNO U5P 0.004773 0.43905 None
8 1ZJ6 G3D 0.008239 0.4329 None
9 1RN8 DUP 0.002234 0.42514 None
10 3ESS 18N 0.02222 0.41998 None
11 1RSD PSB 0.000272 0.41492 None
12 4E1M TQ2 0.03509 0.40864 None
13 1XIU REA 0.02396 0.40273 None
14 1W3R PYR 0.03211 0.43753 1.41844
15 1A8S PPI 0.0007019 0.48232 2.12766
16 1C1L GAL BGC 0.02026 0.44257 2.18978
17 1UGX GAL MGC 0.00002297 0.477 2.25564
18 1FX8 BOG 0.002767 0.44087 2.83688
19 2JFV FLC 0.02127 0.43614 2.83688
20 2V1O COA 0.001615 0.42229 2.83688
21 4IEN GDP 0.005163 0.40395 2.83688
22 4PB2 5UD 0.01972 0.40317 2.83688
23 2G30 ALA ALA PHE 0.001253 0.40273 2.83688
24 4F8L GAL 0.0275 0.46229 3.5461
25 3EHU MAL 0.04891 0.42232 3.5461
26 1GJW MAL 0.02014 0.41959 3.5461
27 2BJF DXC 0.0004584 0.40307 3.5461
28 3C2O NTM 0.00007383 0.40227 3.5461
29 2YLD CMO 0.007762 0.45834 3.93701
30 4RJK PYR 0.002092 0.53063 4.25532
31 2GN2 C5P 0.0001098 0.49763 4.25532
32 1WGC SIA GAL BGC 0.0133 0.47294 4.25532
33 4B9E FAH 0.007338 0.46568 4.25532
34 2EB5 OXL 0.04097 0.42158 4.25532
35 4CQK PIO 0.0388 0.40516 4.25532
36 1WKL ADP 0.0009713 0.45503 4.37956
37 1GXU 2HP 0.002052 0.43137 4.3956
38 1J2Z SOG 0.0005624 0.47123 4.96454
39 2WGC SIA GAL BGC 0.04055 0.45185 4.96454
40 2YP9 SIA CMO 0.003017 0.44131 4.96454
41 1SQ5 ADP 0.005799 0.43957 4.96454
42 4FUA PGH 0.001121 0.42781 4.96454
43 2NVK NAP 0.02885 0.42034 4.96454
44 1V6A TRE 0.04954 0.413 4.96454
45 1JQ5 NAD 0.0001437 0.41048 4.96454
46 3VGL ANP 0.001169 0.40102 4.96454
47 1A5Z OXM 0.000431 0.5388 5.67376
48 1A5Z FBP 0.0001218 0.48582 5.67376
49 3BHO B4P 0.03001 0.45215 5.67376
50 3R51 MMA 0.04098 0.43759 5.67376
51 5A2J ALA PRO ASP THR ARG PRO 0.0404 0.43492 5.67376
52 3KYF 5GP 5GP 0.008893 0.42842 5.67376
53 3QV9 QV7 0.02717 0.42598 5.67376
54 3NGU ADP 0.02714 0.40674 5.67376
55 1WDA BAG 0.04659 0.40653 5.67376
56 1V5F FAD 0.0003834 0.40557 5.67376
57 1V5F TPP 0.0003834 0.40557 5.67376
58 2ZWS PLM 0.009137 0.49162 6.38298
59 3ZPG 5GP 0.01593 0.46085 6.38298
60 3LTW HLZ 0.01245 0.44795 6.38298
61 4WVH ASP HIS ASP ALA HIS ALA 0.02077 0.42295 6.38298
62 3NKT 1HN 0.00161 0.42247 6.38298
63 4KCT PYR 0.03233 0.41398 6.38298
64 4KCT FDP 0.02313 0.4132 6.38298
65 3JQ3 ADP 0.02726 0.40379 6.38298
66 1FW1 GSH 0.0355 0.40171 6.38298
67 1PEA ACM 0.02776 0.44099 7.0922
68 3ITA AIC 0.02177 0.4272 7.0922
69 3VSV XYS 0.02284 0.41914 7.0922
70 1NVV GNP 0.008142 0.40103 7.0922
71 3KJQ B94 0.01981 0.41616 7.36842
72 4WNB 4BN 0.008666 0.41363 7.75194
73 1Y0L HAN 0.01841 0.46466 7.80142
74 4MOB ADP 0.00131 0.45618 7.80142
75 3VOZ 04A 0.001695 0.44949 7.80142
76 3QDY CBS 0.019 0.44404 7.80142
77 2ZO9 MLI 0.007849 0.4359 7.80142
78 2Z9V PXM 0.01932 0.42869 7.80142
79 2F2U M77 0.01486 0.42555 7.80142
80 2BES RES 0.02833 0.4093 7.80142
81 3MAG SAH 0.01234 0.40822 7.80142
82 4MOB COA 0.004816 0.40601 7.80142
83 2W24 LYS 0.004243 0.40299 7.80142
84 2Q6K ADN 0.002159 0.40132 7.80142
85 1I7A PHE 0.01649 0.44095 8.10811
86 3NOJ PYR 0.003253 0.46833 8.51064
87 1XX4 BAM 0.02581 0.449 8.51064
88 1U1J C2F 0.01475 0.43037 8.51064
89 4Q3S X7A 0.002742 0.42195 8.51064
90 1TV5 A26 0.006601 0.41258 8.51064
91 1TV5 N8E 0.02093 0.40214 8.51064
92 4PTZ FMN 0.02284 0.40358 8.90052
93 5DRN 5CT 0.04656 0.43753 9.21986
94 1QD0 RR6 0.02147 0.40905 9.375
95 1V8K ANP 0.0002037 0.43958 9.92908
96 2FOI JPA 0.02702 0.4138 10
97 1VPM COA 0.0000002263 0.58897 10.6383
98 2V5E SCR 0.0342 0.4488 10.6383
99 2IZ1 ATR 0.01584 0.44265 10.6383
100 1S8F GDP 0.02662 0.40711 10.6383
101 3SHR CMP 0.04126 0.40542 10.6383
102 1T0S BML 0.01863 0.45044 11.3475
103 2O66 FLC 0.004493 0.46437 11.8519
104 2CYE COA 0.0002827 0.46416 12.0301
105 4BPM LVJ 0.001444 0.42259 12.766
106 2E1A MSE 0.004103 0.45555 13.3333
107 2Q1A 2KT 0.004891 0.4174 13.4752
108 3RF4 FUN 0.01792 0.43025 13.7931
109 1MVQ MMA 0.00002035 0.47098 14.1844
110 3BP1 GUN 0.03992 0.41427 14.8936
111 2FYU FDN 0.02083 0.40222 14.8936
112 1FNZ A2G 0.000611 0.45082 16.3121
113 1H0C AOA 0.0261 0.43679 16.3121
114 2EJU SAH 0.009059 0.41662 17.0213
115 3BY8 MLT 0.0398 0.42709 17.7305
116 3KPE TM3 0.006325 0.46283 17.9487
117 43CA NPO 0.01426 0.47981 20.354
118 4RLE 2BA 0.0001498 0.4406 20.5128
119 1JQN DCO 0.0006637 0.41799 21.2766
120 2ZJ5 ADP 0.03961 0.41785 22.695
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