Receptor
PDB id Resolution Class Description Source Keywords
2VSU 1.9 Å EC: 4.2.1.101 A TERNARY COMPLEX OF HYDROXYCINNAMOYL-COA HYDRATASE-LYASE ( HCHL) WITH ACETYL-COENZYME A AND VANILLIN GIVES INSIGHTS I NTO SUBSTRATE SPECIFICITY AND MECHANISM. PSEUDOMONAS FLUORESCENS LYASE ALDOLASE CROTONASE HYDRATASE
Ref.: A TERNARY COMPLEX OF HYDROXYCINNAMOYL-COA HYDRATASE-LYASE (HCHL) WITH ACETYL-COA AND VANILLIN GIVES INSIGHTS INTO SUBSTRATE SPECIFICITY AND MECHANISM. BIOCHEM.J. V. 414 281 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:1250;
B:1251;
D:1250;
E:1250;
F:1249;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
V55 D:1251;
Valid;
none;
submit data
152.147 C8 H8 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VSU 1.9 Å EC: 4.2.1.101 A TERNARY COMPLEX OF HYDROXYCINNAMOYL-COA HYDRATASE-LYASE ( HCHL) WITH ACETYL-COENZYME A AND VANILLIN GIVES INSIGHTS I NTO SUBSTRATE SPECIFICITY AND MECHANISM. PSEUDOMONAS FLUORESCENS LYASE ALDOLASE CROTONASE HYDRATASE
Ref.: A TERNARY COMPLEX OF HYDROXYCINNAMOYL-COA HYDRATASE-LYASE (HCHL) WITH ACETYL-COA AND VANILLIN GIVES INSIGHTS INTO SUBSTRATE SPECIFICITY AND MECHANISM. BIOCHEM.J. V. 414 281 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VSU - V55 C8 H8 O3 COc1cc(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VSU - V55 C8 H8 O3 COc1cc(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2VSU - V55 C8 H8 O3 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Ligand no: 2; Ligand: V55; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 V55 1 1
2 CIY 0.595238 0.952381
3 4M4 0.589744 0.818182
4 H7Y 0.575 0.818182
5 EUG 0.575 0.818182
6 FER 0.533333 0.833333
7 C9M 0.521739 0.678571
8 N7I 0.511111 0.703704
9 ZYC 0.45283 0.689655
10 3Z7 0.45 0.75
11 CUR 0.428571 0.689655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2vsu.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VSU; Ligand: V55; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 2vsu.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V63 CAP 0.005662 0.43219 2.90909
2 2V6A CAP 0.007958 0.42301 2.90909
3 4RHP PEF 0.008447 0.41591 4.25532
4 3RDE OYP 0.02578 0.40066 6.54545
5 1RBL CAP 0.006808 0.42989 9.17431
6 1WDD CAP 0.01035 0.41731 11.7188
7 4LZJ 22H 0.01875 0.41068 12.3636
8 2F5Z FAD 0.03211 0.41778 12.5
9 1WDK N8E 0.01202 0.41037 34.9091
10 5JBX MLI 0.0001613 0.49532 47.5096
Pocket No.: 3; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2vsu.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2vsu.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found: 40
This union binding pocket(no: 5) in the query (biounit: 2vsu.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XG5 A2G 0.0262 0.4012 1.37931
2 4JGP PYR 0.01592 0.41077 1.84332
3 4WS6 WBU 0.02462 0.40113 2.18182
4 1JPA ANP 0.01249 0.40036 2.54545
5 2CBZ ATP 0.01736 0.40934 2.95359
6 3X01 AMP 0.01075 0.42032 3.63636
7 1TZD ADP 0.03019 0.40387 4
8 1YXM ADE 0.001579 0.47681 4.36364
9 2IF8 ADP 0.01659 0.40782 4.36364
10 3C6K MTA 0.02111 0.40357 4.36364
11 3C6K SPD 0.02111 0.40357 4.36364
12 2WCU FUC 0.02205 0.40466 4.69799
13 1ON3 MCA 0.00001531 0.53427 4.72727
14 3MYZ TFX 0.00766 0.42549 5
15 5KAX RHQ 0.01998 0.4037 6.0241
16 3KIV ACA 0.01415 0.4257 6.32911
17 2Y91 98J 0.02013 0.40404 6.41509
18 4N9Z V3L 0.0128 0.41864 6.54545
19 1A8S PPI 0.01685 0.41155 6.59341
20 3CYI ATP 0.01934 0.40589 7.27273
21 1U1J MET 0.02611 0.40247 7.27273
22 4CS9 AMP 0.001567 0.47255 7.93651
23 1KUJ MMA 0.01264 0.42563 8.27068
24 5F90 GLA GAL 0.008529 0.42938 8.33333
25 5F90 LMR 0.01075 0.42246 8.33333
26 5F90 GLA GAL BGC 5VQ 0.02006 0.40818 8.33333
27 3UYW TAU 0.0133 0.40859 8.41121
28 4RW3 TDA 0.0008779 0.45029 9.09091
29 1JJ7 ADP 0.0316 0.40009 13.0769
30 1WHT BZS 0.02045 0.40155 13.7255
31 1EBF NAD 0.007995 0.40955 13.8182
32 3HCH RSM 0.01186 0.41253 16.4384
33 4QIJ 1HA 0.00000161 0.64094 36
34 2NP9 YE1 0.0000001487 0.47484 36.7273
35 4I4Z 2NE 0.0000009433 0.4832 37.8182
36 4I42 1HA 0.000002086 0.62069 40.3636
37 1NZY BCA 0.00000005928 0.64849 41.6357
38 1SG4 CO8 0.0000001154 0.52228 41.9231
39 1JXZ BCA 0.00000007207 0.64461 42.0074
40 5JBX COA 0.00000000115 0.67917 47.5096
Pocket No.: 6; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2vsu.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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