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Receptor
PDB id Resolution Class Description Source Keywords
2VSS 2.22 Å EC: 4.2.1.101 WILD-TYPE HYDROXYCINNAMOYL-COA HYDRATASE LYASE IN COMPLEX WITH ACETYL-COA AND VANILLIN PSEUDOMONAS FLUORESCENS LYASE ALDOLASE CROTONASE HYDRATASE
Ref.: A TERNARY COMPLEX OF HYDROXYCINNAMOYL-COA HYDRATASE (HCHL) WITH ACETYL-COA AND VANILLIN GIVES INSIGHTS 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 B:1251;
D:1249;
E:1250;
F:1249;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
V55 D:1250;
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
2VSS 2.22 Å EC: 4.2.1.101 WILD-TYPE HYDROXYCINNAMOYL-COA HYDRATASE LYASE IN COMPLEX WITH ACETYL-COA AND VANILLIN PSEUDOMONAS FLUORESCENS LYASE ALDOLASE CROTONASE HYDRATASE
Ref.: A TERNARY COMPLEX OF HYDROXYCINNAMOYL-COA HYDRATASE (HCHL) WITH ACETYL-COA AND VANILLIN GIVES INSIGHTS 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 2VSS - 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 2VSS - 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 2VSS - 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 : 2VSS; Ligand: ACO; Similar sites found with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 2vss.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1L6O SER LEU LYS LEU MET THR THR VAL None
2 6GH9 MIX 1.44928
3 5Z2L NDP 1.63265
4 5FEU NAP 1.81159
5 3NKS FAD 1.81159
6 3U4C NDP 1.81159
7 5FFF NAP 1.94553
8 5FFF 5XC 1.94553
9 2Y88 2ER 2.04918
10 5EJ2 NAD 2.17391
11 4REP FAD 2.17391
12 3OND NAD 2.17391
13 3OND ADN 2.17391
14 3EYA FAD 2.17391
15 4XWM CBI 2.17391
16 1V8B NAD 2.17391
17 1M2Z BOG 2.33463
18 2WSB NAD 2.3622
19 1EDO NAP 2.45902
20 1QF5 RPL 2.53623
21 1QF5 GDP 2.53623
22 2JB2 PHE 2.53623
23 2JB2 FAD 2.53623
24 1XKQ NDP 2.53623
25 2RAB FAD 2.53623
26 4FN4 NAD 2.75591
27 2Z3Y F2N 2.89855
28 4EUE NAI 2.89855
29 6F3M NAD 2.89855
30 5WS9 AMP 2.89855
31 2CBZ ATP 2.95359
32 1GOJ ADP 3.26087
33 1PR9 NAP 3.27869
34 1AE1 NAP 3.2967
35 1O9W NAG 3.38983
36 5T63 ALA ALA ALA ALA 3.62319
37 6AM8 PLT 3.62319
38 1ZBQ NAD 3.62319
39 2VVL FAD 3.62319
40 1DQX BMP 3.74532
41 5XH2 NPO 3.81679
42 4X3R 686 3.98551
43 2Z9I GLY ALA THR VAL 3.98551
44 2VVG ADP 3.98551
45 1ON3 MCA 4.34783
46 2IID PHE 4.34783
47 2IID FAD 4.34783
48 3H5N ATP 4.34783
49 5TS5 FAD 4.34783
50 1REO FAD 4.34783
51 2Z49 AMG 4.34783
52 4GLJ RHB 4.34783
53 3QWI NAP 4.44444
54 5ZRR 9J3 4.5283
55 2WCU FUC 4.69799
56 3IHG FAD 4.71014
57 1G6H ADP 5.05837
58 2ZJ1 ARJ 5.07246
59 5M67 3D1 5.07246
60 2ZJ1 NAD 5.07246
61 5M67 ADE 5.07246
62 5M67 NAD 5.07246
63 3B9O FMN 5.43478
64 5JAQ NAI 5.43478
65 2AG5 NAD 5.69106
66 5MBX FAD 5.7971
67 5MBX SP5 5.7971
68 5VW2 FDA 5.7971
69 5VW2 NAP 5.7971
70 2O07 SPD 5.7971
71 2O07 MTA 5.7971
72 1H82 GZZ 6.52174
73 1H82 FAD 6.52174
74 6EOM ALA LYS 6.52174
75 5YLF BGC 6.52174
76 2BD0 NAP 6.55738
77 1A8S PPI 6.59341
78 1JQ9 PHE LEU SER TYR LYS 6.61157
79 6C0B PAM 6.88406
80 6DWI HD4 6.99588
81 5KMS NAD 7.24638
82 3OBT SLB 7.24638
83 5KMS FAD 7.24638
84 1BDB NAD 7.24638
85 1ZFJ IMP 7.24638
86 4ZA2 NAD 7.50988
87 2CFC NAD 7.6
88 1YY5 FAD 7.6087
89 1RSG FAD 7.6087
90 6F7L FAD 8.33333
91 2XOC ADP 8.42912
92 5OJI NAP 8.46154
93 5OJI ISN 8.46154
94 5F90 GLA GAL 8.97436
95 4ITU NAI 10.0372
96 6G9I CXX 11.2319
97 1WHT BZS 12.5
98 4JLS 3ZE 12.5
99 3QVP FAD 13.7681
100 4URX HXY 14.5946
101 1GPE FAD 15.2174
102 2AE2 NAP 15.3846
103 2AE2 PTO 15.3846
104 2GQT FAD 17.5373
105 5URY PAM 19.1781
106 3O5N BR0 22.3214
107 4ZDC CO8 28.2609
108 5DUF G7A 30.4183
109 4B3J COA 30.7971
110 1WDK N8E 34.7826
111 4QIJ 1HA 35.8696
112 2NP9 YE1 36.5942
113 4IZC 1GZ 36.7273
114 4I4Z 2NE 37.8182
115 4I42 1HA 40.2174
116 1NZY BCA 41.6357
117 1SG4 CO8 41.9231
118 1JXZ BCA 42.0074
119 1DUB CAA 45.977
120 5ZAI COA 47.1042
121 5JBX COA 47.5096
Pocket No.: 2; Query (leader) PDB : 2VSS; Ligand: ACO; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 2vss.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5XG5 A2G None
2 4YDQ HFG 2.17391
3 4YDQ ANP 2.17391
4 4WS6 WBU 2.17391
5 4CS9 AMP 2.6455
6 3BJC WAN 2.89855
7 2WSA MYA 3.26087
8 2WSA 646 3.26087
9 2AWN ADP 3.62319
10 4GKV NAD 3.98551
11 5GT9 NAP 4.18251
12 4NBW NAD 4.28016
13 4B7X NAP 4.34783
14 2Z48 NGA 4.34783
15 2ZCQ B65 4.71014
16 1BC5 SAH 4.83271
17 5L2R MLA 5.7971
18 2BHZ MAL 6.15942
19 5GWT NAD 6.52174
20 5GWT SIN 6.52174
21 2YNE NHW 6.88406
22 2YNE YNE 6.88406
23 1U1J MET 7.24638
24 3LA3 2FT 8.23045
25 1KUJ MMA 8.27068
26 5F90 LMR 8.97436
27 5F90 GLA GAL BGC 5VQ 8.97436
28 4RW3 TDA 9.05797
29 6D5V FVY 10.1449
30 3FXU TSU 10.8197
31 5NCB JZ3 10.8696
Pocket No.: 3; Query (leader) PDB : 2VSS; Ligand: ACO; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2vss.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1YQT ADP 1.44928
2 1RYI GOA 2.17391
3 1RYI FAD 2.17391
4 5ZYN SIN 2.53623
5 5EVY SAL 3.98551
6 1A8U BEZ 5.07246
7 1EWK GLU 7.24638
8 4P25 FUC GAL NAG FUC 8.33333
9 5WKC FAD 11.5942
10 1T9D FAD 11.5942
11 1WS5 MMA 20.3008
Pocket No.: 4; Query (leader) PDB : 2VSS; Ligand: ACO; Similar sites found with APoc: 39
This union binding pocket(no: 4) in the query (biounit: 2vss.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5YSI NCA None
2 5ZZO FLC 1.49254
3 4JGP PYR 1.84332
4 1M5B BN1 1.90114
5 1FNZ A2G 2.53165
6 5WXU FLC 2.53623
7 4B4U NAP 2.53623
8 1TZD ADP 2.90909
9 6E8I PTR 2.95858
10 3FSY SCA 3.26087
11 5TVI O8N 3.26087
12 4LHD GLY 3.26087
13 5YRF GLC GLC 3.52113
14 3X01 AMP 3.62319
15 1JBU BEN 3.93701
16 1YXM ADE 3.98551
17 1J2Z SOG 4.07407
18 2IF8 ADP 4.34783
19 3C6K SPD 4.34783
20 3C6K MTA 4.34783
21 3MYZ TFX 5
22 2BMB PMM 5.07246
23 4C12 ADP 5.07246
24 5T85 44G 5.08475
25 3V66 D3A 5.43478
26 2ZL7 FUC GAL NGA 5.7971
27 5KAX RHQ 6.0241
28 1WOG 16D 6.15942
29 3KIV ACA 6.32911
30 3I6B KDO 6.66667
31 3BP1 GUN 6.88406
32 5YJS SAL 7.24638
33 1H0H MGD 8.41121
34 2UYQ SAM 9.42029
35 2PK4 ACA 11.25
36 1ZX5 LFR 13
37 1EBF NAD 13.7681
38 2WEL K88 16
39 3HCH RSM 16.4384
Pocket No.: 5; Query (leader) PDB : 2VSS; Ligand: V55; Similar sites found with APoc: 66
This union binding pocket(no: 5) in the query (biounit: 2vss.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG None
2 4RRG A3T None
3 4XF6 INS 1.4652
4 4XF6 LIP 1.4652
5 4XF6 ADP 1.4652
6 5NDF UDP 1.81159
7 5NDF LU2 1.81159
8 1FIW PBZ 2.17391
9 2ZRU FMN 2.17391
10 5OYA CAP 2.17391
11 2Z3H BLO 2.30769
12 2A8X FAD 2.53623
13 5ZYN SIN 2.53623
14 2VDH CAP 2.85714
15 2V63 CAP 2.89855
16 1IR2 CAP 2.89855
17 2V67 CAP 2.89855
18 2V6A CAP 2.89855
19 2V68 CAP 2.89855
20 1OVD FMN 2.89855
21 1OVD ORO 2.89855
22 5WS9 AMP 2.89855
23 6H3O FAD 2.89855
24 3OIX FMN 2.89855
25 4IV9 TSR 2.89855
26 4K49 HFQ 2.94118
27 1W2D ADP 3.01887
28 3U7Q HCA 3.62319
29 5T63 ALA ALA ALA ALA 3.62319
30 1GXS DKA 3.79747
31 1FEC FAD 3.98551
32 5HSA FAS 3.98551
33 5K8S CMP 4.05405
34 3HGM ATP 4.08163
35 4RHP PEF 4.25532
36 2IF8 ADP 4.34783
37 3C3N FMN 4.34783
38 5A1S FLC 4.34783
39 1UZD CAP 4.47761
40 3KDN CAP 4.71014
41 5KBF CMP 5.43478
42 2FR6 URI 5.47945
43 2FR6 CTN 5.47945
44 5N9Z CAP 5.7554
45 5J60 FAD 5.7971
46 5HWK BEZ 6.25
47 4D7E FAD 6.52174
48 1BWV CAP 6.52174
49 1RBL CAP 7.6087
50 1DTL BEP 8.07453
51 5DH3 5BS 8.33333
52 5XFV FMN 8.33333
53 1IR1 CAP 9.05797
54 1VQ2 DDN 9.32642
55 4Z4P SAH 9.63855
56 3EB9 FLC 9.77444
57 3HRD MCN 10.5072
58 1WDD CAP 11.7188
59 6G34 5ID 12.6812
60 4OUC 5ID 12.6812
61 3LQV ADE 15.3846
62 1UZH CAP 21.3115
63 2NP9 YE1 36.5942
64 4IZC 1GZ 36.7273
65 1DUB CAA 45.977
66 5JBX MLI 47.5096
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