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Receptor
PDB id Resolution Class Description Source Keywords
5FAL 1.86 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PVHCT IN COMPLEX WITH COA AND P-COUMARO SHIKIMATE PANICUM VIRGATUM TRANSFERASE
Ref.: EXPLOITING THE SUBSTRATE PROMISCUITY OF HYDROXYCINNAMOYL-COA:SHIKIMATE HYDROXYCINNAMOYL TRA TO REDUCE LIGNIN. PLANT CELL.PHYSIOL. V. 57 568 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SKT A:502;
Valid;
none;
submit data
320.294 C16 H16 O7 c1cc(...
GOL A:503;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
COA A:501;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FAL 1.86 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PVHCT IN COMPLEX WITH COA AND P-COUMARO SHIKIMATE PANICUM VIRGATUM TRANSFERASE
Ref.: EXPLOITING THE SUBSTRATE PROMISCUITY OF HYDROXYCINNAMOYL-COA:SHIKIMATE HYDROXYCINNAMOYL TRA TO REDUCE LIGNIN. PLANT CELL.PHYSIOL. V. 57 568 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5FAN - DHB C7 H6 O4 c1cc(c(cc1....
2 4KEC - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5FAL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5KJW - 53C C8 H8 O2 CC(=O)c1cc....
2 5FAN - DHB C7 H6 O4 c1cc(c(cc1....
3 4KEC - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5FAL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5KJU - 6TO C16 H16 O7 c1cc(ccc1/....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5KJW - 53C C8 H8 O2 CC(=O)c1cc....
2 5FAN - DHB C7 H6 O4 c1cc(c(cc1....
3 4KEC - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5FAL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 5KJU - 6TO C16 H16 O7 c1cc(ccc1/....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SKT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4KE 1 1
2 SKT 1 1
3 6TO 0.558824 0.935484
Ligand no: 2; Ligand: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FAL; Ligand: SKT; Similar sites found with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 5fal.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 3BP1 GUN 1.37931
3 5U97 PIT 1.5625
4 2FY3 CHT 1.5625
5 3B6C SDN 1.7094
6 5K6N XYP 1.78571
7 4KFU ACP 1.88679
8 4D4U FUC GAL NAG 1.90476
9 4NZ6 DGL 1.91693
10 2WOR 2AN 2
11 4OKD GLC GLC GLC 2.00893
12 2RCU BUJ 2.23214
13 2X41 BGC 2.23214
14 1E4I NFG 2.23714
15 6CB2 OLC 2.38908
16 4CM9 YGL 2.43056
17 1T7Q COA 2.45536
18 1T7Q 152 2.45536
19 2FSH ANP 2.45536
20 2BHW NEX 2.58621
21 1KR3 113 2.58621
22 1JG9 GLC 2.90179
23 2GPT SKM 2.90179
24 4LEB THR THR THR THR THR THR THR 3
25 5CX6 CDP 3.125
26 4I3G BGC 3.125
27 5TSH ADP 3.125
28 6C0B PAM 3.20513
29 3PPQ CHT 3.21543
30 1KSK URA 3.4188
31 3UEC ALA ARG TPO LYS 3.42466
32 3K0T BGC 3.4965
33 4G86 BNT 3.52113
34 5GZZ GSH 3.57143
35 2HFU MEV 3.61446
36 2C9O ADP 3.79464
37 4OKZ 3E9 3.83562
38 6EOM ALA LYS 4.01786
39 2EV9 SKM 4.18251
40 2II3 CAO 4.19847
41 2XOC ADP 4.21456
42 6MVU K4V 4.24107
43 3SAO DBH 4.375
44 5OKT 9XK 4.77707
45 5X3R 7Y3 4.87805
46 5WS9 ATP 5.13393
47 4XJ2 FMN 5.31915
48 4DDY DN6 5.32319
49 4OGQ UMQ 5.40541
50 4OGQ 7PH 5.40541
51 1XPJ TLA 5.55556
52 5JWP AKG 5.68182
53 3P3N AKG 5.73066
54 2XUM OGA 5.73066
55 5LX9 OLB 5.98592
56 2D2F ADP 6
57 1RE0 AFB 6.09756
58 2HK9 SKM 6.18182
59 3FSY SCA 6.3253
60 4F4S EFO 6.57895
61 1BWO LPC 6.66667
62 5GP0 GPP 6.71141
63 3HRD NIO 6.875
64 2HHP FLC 6.91964
65 1T0S BML 6.97674
66 2VOH CIT 7.00637
67 2CHT TSA 7.08661
68 3LN9 FLC 7.19424
69 2YFB SIN 7.36434
70 3VPD BUA 7.47331
71 1SQL GUN 7.53425
72 5URY PAM 7.53425
73 3MYZ TFX 8
74 1PDZ PGA 8.06452
75 1VKF CIT 8.51064
76 2FPU HSO 9.09091
77 1NBU PH2 9.2437
78 3I7S PYR 9.93151
79 1MH5 HAL 10
80 1MJJ HAL 10.1322
81 2AF6 BRU 10.4651
82 1MFI FHC 10.5263
83 4CS9 AMP 10.582
84 1MAI I3P 11.4504
85 3NOJ PYR 12.1849
86 5ACM MBT 12.6126
87 5LWY OLB 14.2857
88 5KEW 6SB 15.9574
89 4V1F BQ1 16.2791
90 1H2M OGA 19.2308
91 1H2K OGA 19.5122
92 4BKS X6C 25.9615
Pocket No.: 2; Query (leader) PDB : 5FAL; Ligand: COA; Similar sites found with APoc: 92
This union binding pocket(no: 2) in the query (biounit: 5fal.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 3BP1 GUN 1.37931
3 5U97 PIT 1.5625
4 2FY3 CHT 1.5625
5 3B6C SDN 1.7094
6 5K6N XYP 1.78571
7 4KFU ACP 1.88679
8 4D4U FUC GAL NAG 1.90476
9 4NZ6 DGL 1.91693
10 2WOR 2AN 2
11 4OKD GLC GLC GLC 2.00893
12 2RCU BUJ 2.23214
13 2X41 BGC 2.23214
14 1E4I NFG 2.23714
15 6CB2 OLC 2.38908
16 4CM9 YGL 2.43056
17 1T7Q COA 2.45536
18 1T7Q 152 2.45536
19 2FSH ANP 2.45536
20 2BHW NEX 2.58621
21 1KR3 113 2.58621
22 1JG9 GLC 2.90179
23 2GPT SKM 2.90179
24 4LEB THR THR THR THR THR THR THR 3
25 5CX6 CDP 3.125
26 4I3G BGC 3.125
27 5TSH ADP 3.125
28 6C0B PAM 3.20513
29 3PPQ CHT 3.21543
30 1KSK URA 3.4188
31 3UEC ALA ARG TPO LYS 3.42466
32 3K0T BGC 3.4965
33 4G86 BNT 3.52113
34 5GZZ GSH 3.57143
35 2HFU MEV 3.61446
36 2C9O ADP 3.79464
37 4OKZ 3E9 3.83562
38 6EOM ALA LYS 4.01786
39 2EV9 SKM 4.18251
40 2II3 CAO 4.19847
41 2XOC ADP 4.21456
42 6MVU K4V 4.24107
43 3SAO DBH 4.375
44 5OKT 9XK 4.77707
45 5X3R 7Y3 4.87805
46 5WS9 ATP 5.13393
47 4XJ2 FMN 5.31915
48 4DDY DN6 5.32319
49 4OGQ UMQ 5.40541
50 4OGQ 7PH 5.40541
51 1XPJ TLA 5.55556
52 5JWP AKG 5.68182
53 3P3N AKG 5.73066
54 2XUM OGA 5.73066
55 5LX9 OLB 5.98592
56 2D2F ADP 6
57 1RE0 AFB 6.09756
58 2HK9 SKM 6.18182
59 3FSY SCA 6.3253
60 4F4S EFO 6.57895
61 1BWO LPC 6.66667
62 5GP0 GPP 6.71141
63 3HRD NIO 6.875
64 2HHP FLC 6.91964
65 1T0S BML 6.97674
66 2VOH CIT 7.00637
67 2CHT TSA 7.08661
68 3LN9 FLC 7.19424
69 2YFB SIN 7.36434
70 3VPD BUA 7.47331
71 1SQL GUN 7.53425
72 5URY PAM 7.53425
73 3MYZ TFX 8
74 1PDZ PGA 8.06452
75 1VKF CIT 8.51064
76 2FPU HSO 9.09091
77 1NBU PH2 9.2437
78 3I7S PYR 9.93151
79 1MH5 HAL 10
80 1MJJ HAL 10.1322
81 2AF6 BRU 10.4651
82 1MFI FHC 10.5263
83 4CS9 AMP 10.582
84 1MAI I3P 11.4504
85 3NOJ PYR 12.1849
86 5ACM MBT 12.6126
87 5LWY OLB 14.2857
88 5KEW 6SB 15.9574
89 4V1F BQ1 16.2791
90 1H2M OGA 19.2308
91 1H2K OGA 19.5122
92 4BKS X6C 25.9615
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