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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: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
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 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
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 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
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 EUG 0.575 0.818182
5 H7Y 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 with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 2vsu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZZO FLC 1.49254
2 5Z2L NDP 1.63265
3 5Y5Q DUT 1.72414
4 3NKS FAD 1.81818
5 5EJ2 NAD 2.18182
6 3EYA FAD 2.18182
7 5XH2 NPO 2.29008
8 5EYY MDM 2.44898
9 5ZYN SIN 2.54545
10 1QF5 GDP 2.54545
11 1QF5 RPL 2.54545
12 2Z3Y F2N 2.90909
13 1PR9 NAP 3.27869
14 5T63 ALA ALA ALA ALA 3.63636
15 6AM8 PLT 3.63636
16 1O9W NAG 3.9548
17 2Z9I GLY ALA THR VAL 4
18 4B7X NAP 4.36364
19 5ZRR 9J3 4.5283
20 2WCU FUC 4.69799
21 1ON3 MCA 4.72727
22 3B9O FMN 5.43478
23 3KLL MAL 5.45455
24 2AG5 NAD 5.69106
25 6GH9 MIX 5.81818
26 2BHZ MAL 6.15942
27 5URY PAM 6.16438
28 5E5U MLI 6.53266
29 2BD0 NAP 6.55738
30 1A8S PPI 6.59341
31 6DWI HD4 6.99588
32 5KMS FAD 7.24638
33 1YY5 FAD 7.6087
34 5F90 GLA GAL 8.33333
35 4RW3 TDA 9.09091
36 5NCB JZ3 10.9091
37 2XKO AKG 11.236
38 6C0B PAM 13.4545
39 1WHT BZS 13.7255
40 2AE2 NAP 15.3846
41 3HCH RSM 16.4384
42 2GQT FAD 17.5373
43 4ZDC CO8 28.3636
44 5DUF G7A 30.4183
45 4B3J COA 30.9091
46 1WDK N8E 34.9091
47 4QIJ 1HA 36
48 4IZC 1GZ 36.7273
49 2NP9 YE1 36.7273
50 4I4Z 2NE 37.8182
51 4I42 1HA 40.3636
52 1NZY BCA 41.6357
53 1SG4 CO8 41.9231
54 1JXZ BCA 42.0074
55 5YV5 ADP 44.4444
56 1DUB CAA 45.977
57 5ZAI COA 47.1042
58 5JBX COA 47.5096
Pocket No.: 2; Query (leader) PDB : 2VSU; Ligand: V55; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 2vsu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4RRG A3T None
2 4XF6 ADP 1.4652
3 4XF6 LIP 1.4652
4 4XF6 INS 1.4652
5 1XAP TTB 1.49813
6 2ZRU FMN 2.18182
7 2VDH CAP 2.85714
8 2V63 CAP 2.90909
9 1IR2 CAP 2.90909
10 2V6A CAP 2.90909
11 2V68 CAP 2.90909
12 2V67 CAP 2.90909
13 6H3O FAD 2.90909
14 1OVD FMN 2.90909
15 1OVD ORO 2.90909
16 5OC1 FAD 3.27273
17 4RHP PEF 4.25532
18 3C3N FMN 4.36364
19 1UZD CAP 4.47761
20 4PXL NAD 5.09091
21 6CEP OXM 5.81818
22 3RDE OYP 6.54545
23 4PZ2 NAD 6.90909
24 6G96 ACO 7.38636
25 1DTL BEP 8.07453
26 1RBL CAP 9.17431
27 2IHU TP9 10.1818
28 1V7C HEY 10.5413
29 5N9Z CAP 10.5455
30 1WDD CAP 11.7188
31 4LZJ 22H 12.3636
32 2F5Z FAD 12.5
33 2NYA MGD 12.6812
34 4HA6 FAD 14.5455
35 1UZH CAP 21.3115
36 1WDK N8E 34.9091
37 1DUB CAA 45.977
38 5JBX MLI 47.5096
Pocket No.: 3; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found with APoc: 73
This union binding pocket(no: 3) in the query (biounit: 2vsu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5XG5 A2G 1.37931
2 3U4C NDP 1.81818
3 4XWM CBI 2.18182
4 5X20 NAD 2.18182
5 3OND ADN 2.18182
6 3OND NAD 2.18182
7 4REP FAD 2.18182
8 2VZ0 NAP 2.23881
9 2VZ0 D64 2.23881
10 3RV5 DXC 2.24719
11 2WSB NAD 2.3622
12 1EDO NAP 2.45902
13 5FEU NAP 2.54545
14 5FFF NAP 2.72374
15 5FFF 5XC 2.72374
16 4FN4 NAD 2.75591
17 4MCC 21X 2.84553
18 1KC7 PPR 2.90909
19 3BJC WAN 2.90909
20 2CBZ ATP 2.95359
21 1O9U ADZ 3.27273
22 3D3W NAP 3.27869
23 1AE1 NAP 3.2967
24 2DT5 NAD 3.31754
25 4YAG NAI 3.63636
26 1DQX BMP 3.74532
27 1RJ9 GCP 3.98551
28 4X3R 686 4
29 5GT9 NAP 4.18251
30 2Z49 AMG 4.36364
31 1GZ6 NAI 4.36364
32 2Z48 NGA 4.36364
33 4EUE NAI 4.72727
34 5YLF BGC 4.79042
35 2ZJ1 ARJ 5.09091
36 2ZJ1 NAD 5.09091
37 1PZG A3D 5.43807
38 5M67 NAD 5.45455
39 5M67 3D1 5.45455
40 5JAQ NAI 5.45455
41 5M67 ADE 5.45455
42 2O07 MTA 5.81818
43 2O07 SPD 5.81818
44 1G6H ADP 6.22568
45 6EOM ALA LYS 6.54545
46 1H82 GZZ 6.54545
47 1H82 FAD 6.54545
48 5XLS URA 6.90909
49 3ZXR IQ1 6.90909
50 3ZXR P3S 6.90909
51 6CI9 NAP 6.94981
52 1BDB NAD 7.24638
53 1ZFJ IMP 7.24638
54 1U1J MET 7.27273
55 3WV8 ATP 7.33945
56 4ZA2 NAD 7.50988
57 2CFC NAD 7.6
58 1RSG FAD 7.6087
59 3LA3 2FT 7.81893
60 5MBX SP5 8
61 5MBX FAD 8
62 5F90 LMR 8.33333
63 5F90 GLA GAL BGC 5VQ 8.33333
64 5OJI NAP 8.46154
65 5OJI ISN 8.46154
66 5YSI NCA 8.55263
67 4ITU 1HS 10.0372
68 5O42 BGC 13.7681
69 5O42 9JW 13.7681
70 5O42 NAD 13.7681
71 3QVP FAD 13.8182
72 2AE2 PTO 15.3846
73 3O5N BR0 22.3214
Pocket No.: 4; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found with APoc: 43
This union binding pocket(no: 4) in the query (biounit: 2vsu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3WCA FPS 1.45455
2 4JGP PYR 1.84332
3 1GEE NAD 1.91571
4 1GQ2 NAP 2.18182
5 4YDQ HFG 2.18182
6 4YDQ ANP 2.18182
7 1BZL FAD 2.18182
8 1FNZ A2G 2.53165
9 5WXU FLC 2.54545
10 3NC9 TR3 2.89855
11 3FSY SCA 3.26087
12 5TVI O8N 3.26087
13 1GOJ ADP 3.27273
14 3X01 AMP 3.63636
15 2AWN ADP 3.63636
16 2ZFZ ARG 3.79747
17 1TZD ADP 4
18 2BVE PH5 4.20168
19 1YXM ADE 4.36364
20 2IF8 ADP 4.36364
21 2RAB NAD 4.36364
22 3C6K MTA 4.36364
23 3C6K SPD 4.36364
24 5VC5 96M 4.36364
25 2RAB FAD 4.36364
26 2HK9 ATR 4.72727
27 6HQD SRT 4.72727
28 2BMB PMM 5.09091
29 4W6Z 8ID 5.43478
30 4C2G ALA ALA ALA ALA 5.45455
31 3RJ5 NAD 6.29921
32 3KIV ACA 6.32911
33 6EJI UD2 6.90909
34 2WTX UDP 7.24638
35 2WTX VDO 7.24638
36 1NYT NAP 7.74908
37 4CS9 AMP 7.93651
38 3UYW TAU 8.41121
39 2XOC ADP 8.42912
40 5ECP ATP 9.09091
41 5OCQ CIT 11.2727
42 1RJW ETF 13.0909
43 1EBF NAD 13.8182
Pocket No.: 5; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found with APoc: 30
This union binding pocket(no: 5) in the query (biounit: 2vsu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4WS6 WBU 2.18182
2 4B4U NAP 2.54545
3 1JPA ANP 2.54545
4 4LHD GLY 3.27273
5 1KNM LAT 4.61538
6 2ZCQ B65 4.72727
7 3MYZ TFX 5
8 4C12 ADP 5.07246
9 5T85 44G 5.08475
10 3V66 D3A 5.45455
11 2ZL7 FUC GAL NGA 5.81818
12 5L2R MLA 5.81818
13 5KAX RHQ 6.0241
14 1WOG 16D 6.18182
15 2Y91 98J 6.41509
16 5GWT NAD 6.52174
17 5OF1 SAL 6.66667
18 4XJ7 ADN 6.74157
19 2YNE NHW 6.90909
20 2YNE YNE 6.90909
21 3CYI ATP 7.27273
22 5YJS SAL 7.27273
23 1KUJ MMA 8.27068
24 6E8I PTR 8.87574
25 1T0S BML 9.30233
26 4O08 PO6 10.5455
27 3FXU TSU 10.8197
28 2PK4 ACA 11.25
29 1JJ7 ADP 13.0769
30 2WEL K88 16
Pocket No.: 6; Query (leader) PDB : 2VSU; Ligand: ACO; Similar sites found with APoc: 13
This union binding pocket(no: 6) in the query (biounit: 2vsu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1P77 ATR 1.83824
2 3ITJ CIT 2.18182
3 4DO1 ANN 2.90909
4 2VVG ADP 4
5 1PSC EBP 4.72727
6 1M7G AV2 4.73934
7 2ZL4 ALA ALA ALA ALA 5.10204
8 5GWT SIN 6.52174
9 3BP1 GUN 6.90909
10 2UYQ SAM 9.45455
11 4JLS 3ZE 12.5
12 1GPE FAD 15.2727
13 1ZK7 FAD 15.6364
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