Receptor
PDB id Resolution Class Description Source Keywords
6HE2 2.3 Å EC: 6.2.1.- CRYSTAL STRUCTURE OF AN OPEN CONFORMATION OF 2-HYDROXYISOBUT LIGASE (HCL) IN COMPLEX WITH 2-HIB-AMP AND COA AQUINCOLA TERTIARICARBONIS LIGASE 2-HYDROXYISOBUTYRATE COA
Ref.: STRUCTURES OF 2-HYDROXYISOBUTYRIC ACID-COA LIGASE R DETERMINANTS OF SUBSTRATE SPECIFICITY AND DESCRIBE MULTI-CONFORMATIONAL CATALYTIC CYCLE. J.MOL.BIOL. V. 431 2747 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:503;
B:503;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
AMP B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
8LE B:502;
A:502;
Valid;
Valid;
none;
none;
submit data
433.31 C14 H20 N5 O9 P CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HE2 2.3 Å EC: 6.2.1.- CRYSTAL STRUCTURE OF AN OPEN CONFORMATION OF 2-HYDROXYISOBUT LIGASE (HCL) IN COMPLEX WITH 2-HIB-AMP AND COA AQUINCOLA TERTIARICARBONIS LIGASE 2-HYDROXYISOBUTYRATE COA
Ref.: STRUCTURES OF 2-HYDROXYISOBUTYRIC ACID-COA LIGASE R DETERMINANTS OF SUBSTRATE SPECIFICITY AND DESCRIBE MULTI-CONFORMATIONAL CATALYTIC CYCLE. J.MOL.BIOL. V. 431 2747 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6HDW - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
2 6HDY - 3HL C4 H8 O3 C[C@@H](CC....
3 6HDX - 8LH C14 H20 N5 O9 P C[C@H](CO)....
4 6HE0 - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
5 6HE2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6HDW - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
2 6HDY - 3HL C4 H8 O3 C[C@@H](CC....
3 6HDX - 8LH C14 H20 N5 O9 P C[C@H](CO)....
4 6HE0 - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
5 6HE2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6HDW - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
2 6HDY - 3HL C4 H8 O3 C[C@@H](CC....
3 6HDX - 8LH C14 H20 N5 O9 P C[C@H](CO)....
4 6HE0 - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
5 6HE2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: COA; Similar ligands found: 243
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 30N 0.871795 0.913979
7 CAO 0.871795 0.965909
8 AMX 0.871795 0.988235
9 SCO 0.864407 0.976744
10 CMX 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 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 OXK 0.836066 0.977012
18 KGP 0.836066 0.885417
19 SOP 0.836066 0.977012
20 YZS 0.836066 0.885417
21 COK 0.836066 0.977012
22 MCD 0.836066 0.954545
23 CA6 0.836066 0.885417
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CO6 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 2MC 0.822581 0.934066
30 SCD 0.822581 0.976744
31 2CP 0.81746 0.965909
32 3HC 0.816 0.988372
33 KGJ 0.816 0.893617
34 A1S 0.816 0.977012
35 MLC 0.816 0.977012
36 BCO 0.816 0.977012
37 IVC 0.816 0.988372
38 1HE 0.816 0.955056
39 COD 0.810345 0.988235
40 CAA 0.809524 0.988372
41 MCA 0.809524 0.965909
42 SO5 0.809524 0.876289
43 YE1 0.809524 0.965517
44 COO 0.809524 0.977012
45 LCV 0.809524 0.876289
46 YXS 0.80315 0.885417
47 MC4 0.80315 0.923913
48 YXR 0.80315 0.885417
49 SCA 0.80315 0.977012
50 KGA 0.796875 0.884211
51 HGG 0.796875 0.977012
52 BYC 0.796875 0.977012
53 3CP 0.796875 0.977012
54 COW 0.796875 0.965909
55 CA8 0.796875 0.885417
56 1GZ 0.796875 0.965909
57 KFV 0.796875 0.894737
58 IRC 0.796875 0.988372
59 COF 0.796875 0.955056
60 2KQ 0.796875 0.955056
61 4CA 0.790698 0.965909
62 FAQ 0.790698 0.977012
63 BCA 0.790698 0.965909
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 1CZ 0.772727 0.965909
69 S0N 0.772727 0.954545
70 CO8 0.772727 0.955056
71 2NE 0.772727 0.955056
72 CIC 0.772727 0.977012
73 MYA 0.766917 0.955056
74 0FQ 0.766917 0.977012
75 DCC 0.766917 0.955056
76 5F9 0.766917 0.955056
77 UCC 0.766917 0.955056
78 MFK 0.766917 0.955056
79 ST9 0.766917 0.955056
80 4CO 0.766917 0.965909
81 01A 0.761194 0.934066
82 0ET 0.761194 0.955056
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 NHM 0.75 0.955056
88 4KX 0.75 0.944444
89 UOQ 0.75 0.955056
90 HFQ 0.744526 0.955056
91 MRS 0.744526 0.955056
92 MRR 0.744526 0.955056
93 J5H 0.73913 0.977012
94 YNC 0.73913 0.965909
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 RMW 0.682119 0.955056
107 CA5 0.671053 0.934066
108 93P 0.666667 0.965909
109 UCA 0.666667 0.955056
110 CO7 0.664234 0.977012
111 N9V 0.647887 0.922222
112 93M 0.64557 0.965909
113 OXT 0.634146 0.913979
114 4BN 0.607143 0.913979
115 5TW 0.607143 0.913979
116 BUA COA 0.605634 0.943182
117 PAP 0.603604 0.811765
118 JBT 0.598837 0.894737
119 BSJ 0.592814 0.944444
120 6NA COA 0.585034 0.922222
121 HMG 0.581081 0.943182
122 MYR COA 0.573333 0.922222
123 EO3 COA 0.573333 0.922222
124 DAO COA 0.573333 0.922222
125 DCR COA 0.573333 0.922222
126 X90 COA 0.573333 0.922222
127 DKA COA 0.573333 0.922222
128 PLM COA 0.573333 0.922222
129 A3P 0.54955 0.8
130 PPS 0.547009 0.752688
131 ASP ASP ASP ILE NH2 CMC 0.536585 0.932584
132 0WD 0.521739 0.788889
133 SFC 0.490683 0.955056
134 RFC 0.490683 0.955056
135 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
136 3AM 0.482143 0.788235
137 PTJ 0.48062 0.872093
138 MET VAL ASN ALA CMC 0.480447 0.932584
139 4PS 0.477477 0.682353
140 5AD NJS 0.47619 0.913043
141 A22 0.468254 0.813953
142 A2D 0.465517 0.802326
143 PUA 0.462585 0.820225
144 PAJ 0.460938 0.883721
145 HQG 0.460317 0.813953
146 ATR 0.459016 0.8
147 AGS 0.459016 0.806818
148 3OD 0.458015 0.825581
149 ADP 0.453782 0.823529
150 9BG 0.451389 0.788889
151 A2R 0.448819 0.813953
152 8LE 0.448 0.848837
153 ACE MET LEU GLY PRO NH2 COA 0.447917 0.932584
154 UBG 0.447853 0.844444
155 BA3 0.445378 0.802326
156 OAD 0.442748 0.825581
157 NA7 0.442748 0.858824
158 ATP 0.442623 0.823529
159 HEJ 0.442623 0.823529
160 AP5 0.441667 0.802326
161 B4P 0.441667 0.802326
162 5FA 0.439024 0.823529
163 2A5 0.439024 0.847059
164 APR 0.439024 0.802326
165 AR6 0.439024 0.802326
166 AQP 0.439024 0.823529
167 AT4 0.438017 0.816092
168 AN2 0.438017 0.813953
169 48N 0.435714 0.808989
170 JNT 0.435115 0.847059
171 M33 0.434426 0.813953
172 QA7 0.434109 0.848837
173 8LQ 0.434109 0.837209
174 9X8 0.431818 0.806818
175 SRP 0.429688 0.837209
176 ANP 0.428571 0.804598
177 ADQ 0.427481 0.804598
178 YLB 0.426573 0.908046
179 YLP 0.425532 0.886364
180 5AL 0.425197 0.813953
181 7D3 0.425 0.793103
182 AD9 0.424 0.804598
183 APU 0.423611 0.786517
184 CA0 0.422764 0.804598
185 7D4 0.422764 0.793103
186 25L 0.422222 0.813953
187 ATF 0.421875 0.795455
188 F2R 0.421769 0.865169
189 NJP 0.421769 0.806818
190 A2P 0.421488 0.788235
191 8QN 0.419847 0.813953
192 PNS 0.419643 0.682353
193 ACP 0.419355 0.825581
194 KG4 0.419355 0.804598
195 8LH 0.418605 0.837209
196 J4G 0.41791 0.848837
197 NDP 0.417808 0.788889
198 ACQ 0.417323 0.825581
199 A1R 0.416667 0.882353
200 ATP A 0.416058 0.770115
201 ATP A A A 0.416058 0.770115
202 AMP 0.415254 0.8
203 A 0.415254 0.8
204 1ZZ 0.414815 0.842697
205 TXA 0.414815 0.816092
206 FYA 0.414815 0.813953
207 NB8 0.414815 0.808989
208 00A 0.413534 0.758242
209 DLL 0.413534 0.793103
210 AHX 0.413534 0.829545
211 PAX 0.412903 0.793478
212 DQV 0.411348 0.813953
213 OMR 0.409722 0.853933
214 9ZD 0.409091 0.818182
215 25A 0.409091 0.802326
216 9ZA 0.409091 0.818182
217 OOB 0.409091 0.793103
218 NPW 0.408163 0.822222
219 6YZ 0.407692 0.825581
220 WAQ 0.407407 0.860465
221 TAT 0.40625 0.816092
222 T99 0.40625 0.816092
223 4AD 0.406015 0.827586
224 AMO 0.406015 0.837209
225 A3R 0.406015 0.882353
226 B5Y 0.405797 0.786517
227 FA5 0.405797 0.816092
228 KMQ 0.405797 0.795455
229 TXP 0.405405 0.829545
230 45A 0.404959 0.781609
231 ABM 0.404959 0.781609
232 PRX 0.404762 0.825581
233 ME8 0.404412 0.842697
234 BIS 0.404412 0.818182
235 AFH 0.404255 0.78022
236 J7V 0.403846 0.778947
237 LQJ 0.402878 0.781609
238 NAI 0.402778 0.777778
239 ODP 0.402685 0.78022
240 DAL AMP 0.401515 0.793103
241 SRA 0.4 0.784091
242 ADX 0.4 0.752688
243 AU1 0.4 0.804598
Ligand no: 2; Ligand: AMP; Similar ligands found: 456
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 45A 0.833333 0.943662
4 ABM 0.833333 0.943662
5 A2D 0.833333 0.943662
6 AMP MG 0.830769 0.956522
7 ADP 0.823529 0.971429
8 BA3 0.808824 0.943662
9 AP2 0.808824 0.931507
10 A12 0.808824 0.931507
11 SRA 0.80303 0.944444
12 AP5 0.797101 0.943662
13 B4P 0.797101 0.943662
14 HEJ 0.788732 0.971429
15 ATP 0.788732 0.971429
16 AN2 0.785714 0.957747
17 AT4 0.785714 0.931507
18 APC 0.777778 0.931507
19 5FA 0.777778 0.971429
20 AQP 0.777778 0.971429
21 AU1 0.774648 0.944444
22 CA0 0.774648 0.917808
23 ADX 0.774648 0.848101
24 M33 0.774648 0.930556
25 KG4 0.763889 0.917808
26 ACP 0.763889 0.944444
27 50T 0.763889 0.957747
28 ADP BEF 0.760563 0.942857
29 ADP MG 0.760563 0.942857
30 25A 0.75641 0.971429
31 APR 0.753425 0.943662
32 AR6 0.753425 0.943662
33 PRX 0.753425 0.917808
34 TAT 0.746667 0.931507
35 T99 0.746667 0.931507
36 ACQ 0.746667 0.944444
37 AGS 0.743243 0.918919
38 RBY 0.743243 0.905405
39 ADV 0.743243 0.905405
40 AD9 0.743243 0.944444
41 ANP 0.723684 0.944444
42 APC MG 0.72 0.916667
43 ATP MG 0.72 0.942857
44 ADP PO3 0.72 0.942857
45 6YZ 0.717949 0.944444
46 5AL 0.714286 0.930556
47 V2G 0.714286 0.894737
48 8LE 0.714286 0.893333
49 SON 0.712329 0.931507
50 BEF ADP 0.710526 0.916667
51 LMS 0.710145 0.825
52 ADN 0.709677 0.842857
53 RAB 0.709677 0.842857
54 XYA 0.709677 0.842857
55 HQG 0.708861 0.957747
56 ATF 0.705128 0.931507
57 GAP 0.701299 0.891892
58 A22 0.7 0.957747
59 8LH 0.696203 0.905405
60 SRP 0.696203 0.905405
61 7D5 0.691176 0.902778
62 A2P 0.684932 0.956522
63 A3P 0.684932 0.971014
64 ALF ADP 0.683544 0.868421
65 ANP MG 0.683544 0.930556
66 VO4 ADP 0.683544 0.944444
67 ADQ 0.682927 0.917808
68 MAP 0.679012 0.918919
69 QA7 0.679012 0.893333
70 8LQ 0.679012 0.905405
71 5SV 0.670732 0.87013
72 OZV 0.670732 0.943662
73 9ZA 0.670732 0.906667
74 9ZD 0.670732 0.906667
75 OOB 0.670732 0.930556
76 8QN 0.670732 0.930556
77 PTJ 0.670588 0.894737
78 AOC 0.666667 0.84507
79 A1R 0.662651 0.881579
80 A3R 0.662651 0.881579
81 AMO 0.662651 0.905405
82 PAJ 0.662651 0.858974
83 4AD 0.662651 0.893333
84 5N5 0.661538 0.816901
85 DAL AMP 0.658537 0.90411
86 IMO 0.657534 0.928571
87 DLL 0.654762 0.930556
88 00A 0.654762 0.881579
89 AHX 0.654762 0.87013
90 JNT 0.654762 0.917808
91 5AS 0.653333 0.776471
92 A4D 0.651515 0.816901
93 5CD 0.651515 0.828571
94 6MZ 0.648649 0.957143
95 ADP BMA 0.647059 0.891892
96 3UK 0.647059 0.917808
97 OAD 0.647059 0.917808
98 9X8 0.647059 0.893333
99 25L 0.643678 0.957747
100 PR8 0.639535 0.848101
101 WAQ 0.639535 0.881579
102 LAD 0.639535 0.858974
103 B5V 0.639535 0.905405
104 DTA 0.637681 0.808219
105 V3L 0.6375 0.971429
106 3DH 0.633803 0.794521
107 3OD 0.632184 0.917808
108 FYA 0.632184 0.930556
109 BIS 0.632184 0.906667
110 TXA 0.632184 0.905405
111 1ZZ 0.632184 0.8375
112 ME8 0.632184 0.8375
113 NB8 0.632184 0.87013
114 MTA 0.628571 0.794521
115 3AM 0.625 0.956522
116 EP4 0.623188 0.773333
117 9SN 0.617977 0.87013
118 M2T 0.614286 0.753247
119 JB6 0.613636 0.881579
120 KMQ 0.611111 0.905405
121 FA5 0.611111 0.905405
122 B5Y 0.611111 0.893333
123 B5M 0.611111 0.893333
124 H1Q 0.607595 0.929577
125 MYR AMP 0.606742 0.814815
126 G5A 0.604938 0.776471
127 XAH 0.604396 0.8375
128 4UV 0.597826 0.893333
129 71V 0.597403 0.906667
130 ATP A 0.593407 0.929577
131 ATP A A A 0.593407 0.929577
132 PAP 0.592593 0.957143
133 G3A 0.591398 0.894737
134 2AM 0.589041 0.942857
135 5X8 0.5875 0.783784
136 6RE 0.586667 0.779221
137 6C6 0.585366 0.905405
138 G5P 0.585106 0.894737
139 AFH 0.585106 0.858974
140 4UU 0.585106 0.893333
141 GA7 0.585106 0.905405
142 7D3 0.584416 0.878378
143 A5A 0.583333 0.804878
144 TSB 0.581395 0.795181
145 AMP DBH 0.580645 0.891892
146 2A5 0.580247 0.891892
147 TAD 0.578947 0.858974
148 GTA 0.578947 0.860759
149 DQV 0.578947 0.930556
150 DSH 0.578947 0.74359
151 6IA 0.578313 0.858974
152 SSA 0.576471 0.776471
153 AMZ 0.575342 0.888889
154 C2R 0.575342 0.876712
155 7D4 0.575 0.878378
156 PGS 0.575 0.857143
157 ZAS 0.573333 0.786667
158 ATR 0.573171 0.942857
159 LAQ 0.572917 0.8375
160 AAM 0.571429 1
161 PPS 0.571429 0.848101
162 A3N 0.571429 0.783784
163 J7C 0.571429 0.789474
164 AIR 0.571429 0.927536
165 52H 0.569767 0.776471
166 54H 0.569767 0.785714
167 VMS 0.569767 0.785714
168 7MD 0.568421 0.8375
169 ARG AMP 0.568421 0.82716
170 AR6 AR6 0.568421 0.916667
171 YLP 0.56701 0.817073
172 48N 0.56701 0.87013
173 OVE 0.565789 0.90411
174 UPA 0.565657 0.881579
175 2SA 0.564706 0.905405
176 S4M 0.564103 0.682353
177 5CA 0.563218 0.776471
178 53H 0.563218 0.776471
179 8X1 0.563218 0.75
180 6V0 0.561224 0.87013
181 NAX 0.561224 0.848101
182 4UW 0.561224 0.858974
183 TXD 0.561224 0.881579
184 UP5 0.561224 0.893333
185 NAI 0.561224 0.881579
186 DND 0.561224 0.905405
187 NIA 0.56 0.820513
188 D5M 0.558442 0.902778
189 DA 0.558442 0.902778
190 NWW 0.557143 0.757143
191 MAO 0.556962 0.777778
192 AHZ 0.556701 0.814815
193 TXE 0.555556 0.881579
194 TYM 0.555556 0.905405
195 ITT 0.555556 0.915493
196 OMR 0.555556 0.82716
197 5AD 0.552239 0.768116
198 A2R 0.551724 0.957747
199 LPA AMP 0.55102 0.814815
200 DSZ 0.550562 0.776471
201 NSS 0.550562 0.776471
202 LSS 0.550562 0.758621
203 YLC 0.55 0.8375
204 L3W 0.55 0.905405
205 YLB 0.55 0.817073
206 AP0 0.55 0.87013
207 4TC 0.55 0.87013
208 P5A 0.549451 0.741573
209 J4G 0.549451 0.918919
210 139 0.54902 0.848101
211 O02 0.547619 0.894737
212 A4P 0.544554 0.819277
213 NVA LMS 0.544444 0.75
214 GJV 0.544304 0.769231
215 7D7 0.544118 0.763889
216 9K8 0.543478 0.711111
217 A7D 0.54321 0.797297
218 AF3 ADP 3PG 0.54 0.835443
219 ALF ADP 3PG 0.54 0.835443
220 6K6 0.539326 0.957143
221 IOT 0.539216 0.829268
222 LEU LMS 0.538462 0.747126
223 A3G 0.538462 0.797297
224 A5D 0.535714 0.808219
225 NAD IBO 0.534653 0.916667
226 7MC 0.534653 0.817073
227 NAD TDB 0.534653 0.916667
228 YLA 0.533981 0.817073
229 T5A 0.533981 0.817073
230 ADJ 0.533981 0.82716
231 GSU 0.532609 0.776471
232 KAA 0.532609 0.75
233 7RA 0.531646 0.985507
234 SFG 0.53012 0.77027
235 SAH 0.529412 0.763158
236 HFD 0.529412 0.918919
237 JSQ 0.529412 0.918919
238 AYB 0.528846 0.807229
239 CNA 0.528846 0.905405
240 N6P 0.527473 0.942029
241 8BR 0.525 0.931507
242 F2R 0.52381 0.839506
243 80F 0.523364 0.817073
244 Y3J 0.521127 0.746479
245 YSA 0.520833 0.776471
246 7RP 0.518987 0.955882
247 NAD 0.518868 0.930556
248 BTX 0.518868 0.839506
249 COD 0.518868 0.788235
250 MHZ 0.518072 0.714286
251 SA8 0.517647 0.725
252 6AD 0.517241 0.883117
253 BT5 0.514019 0.829268
254 DZD 0.514019 0.858974
255 RMB 0.5125 0.898551
256 CUU 0.511905 0.943662
257 SAI 0.511628 0.753247
258 AV2 0.511364 0.890411
259 K2R 0.510638 0.878378
260 8PZ 0.510417 0.776471
261 K3K 0.510417 0.8
262 A3D 0.509259 0.917808
263 A3S 0.506024 0.808219
264 3AT 0.505747 0.943662
265 SAM 0.505747 0.707317
266 SMM 0.505618 0.702381
267 NA7 0.505376 0.931507
268 B1U 0.505155 0.733333
269 AMP NAD 0.504673 0.90411
270 4TA 0.504673 0.804878
271 5GP 0.5 0.905405
272 EEM 0.5 0.707317
273 NEC 0.5 0.743243
274 NO7 0.5 0.905405
275 G 0.5 0.905405
276 AAT 0.5 0.725
277 YLY 0.495495 0.807229
278 M24 0.495495 0.848101
279 7C5 0.494949 0.815789
280 A3T 0.494118 0.819444
281 DAT 0.494118 0.878378
282 FAI 0.493827 0.888889
283 P2P 0.493827 0.928571
284 1RB 0.493671 0.911765
285 NAE 0.491071 0.893333
286 D4F 0.491071 0.8375
287 NAJ PZO 0.490909 0.846154
288 KOY 0.490196 0.8
289 LQJ 0.489796 0.916667
290 TM1 0.489583 0.771084
291 PO4 PO4 A A A A PO4 0.489362 0.901408
292 A6D 0.489362 0.740741
293 QXP 0.48913 0.761905
294 V47 0.488889 0.780822
295 S7M 0.488889 0.707317
296 DTP 0.488636 0.878378
297 RBZ 0.4875 0.873239
298 101 0.4875 0.902778
299 NWQ 0.487179 0.736111
300 EAD 0.486957 0.848101
301 NAQ 0.486726 0.87013
302 4YB 0.485149 0.758621
303 K3E 0.484848 0.789474
304 NDE 0.483051 0.931507
305 38V 0.482456 0.860759
306 N0B 0.482456 0.817073
307 ZID 0.482456 0.917808
308 N5O 0.481481 0.76
309 WSA 0.480769 0.785714
310 KL2 0.480519 0.861111
311 RGT 0.479592 0.931507
312 ARU 0.478723 0.835443
313 GGZ 0.478261 0.8
314 JLN 0.47561 0.863014
315 ANZ 0.475248 0.820513
316 QQY 0.475 0.837838
317 ACK 0.475 0.885714
318 QXG 0.473684 0.752941
319 NAJ PYZ 0.473684 0.804878
320 S8M 0.473118 0.779221
321 AVV 0.473118 0.87013
322 GEK 0.473118 0.734177
323 3AD 0.472973 0.828571
324 P1H 0.470588 0.82716
325 N5A 0.46988 0.733333
326 R2V 0.46875 0.761905
327 0UM 0.468085 0.716049
328 RVP 0.467532 0.847222
329 649 0.466667 0.741573
330 Z5A 0.465517 0.776471
331 PMO 0.464286 0.873239
332 O05 0.463918 0.819277
333 SXZ 0.463918 0.707317
334 62X 0.463158 0.682353
335 K2H 0.463158 0.753247
336 QQX 0.4625 0.826667
337 KY2 0.462366 0.75
338 8Q2 0.462264 0.75
339 OK8 0.461538 0.853333
340 K2W 0.46 0.7375
341 2VA 0.45977 0.797297
342 IMP 0.458824 0.90411
343 CC5 0.458333 0.84058
344 K15 0.458333 0.698795
345 AS 0.457831 0.855263
346 DDS 0.455556 0.851351
347 V1N 0.455446 0.943662
348 NJP 0.454545 0.918919
349 K38 0.454545 0.776316
350 K2K 0.453608 0.734177
351 7DD 0.453488 0.957143
352 G7M 0.453488 0.87013
353 93A 0.453488 0.804878
354 3D1 0.453333 0.77027
355 3L1 0.453333 0.77027
356 KYB 0.452632 0.75
357 EO7 0.452381 0.785714
358 NDC 0.45082 0.87013
359 FB0 0.45082 0.781609
360 DZ4 0.450549 0.855263
361 0WD 0.45045 0.894737
362 NVA 2AD 0.449438 0.75641
363 26A 0.447368 0.76
364 2FA 0.447368 0.810811
365 2BA 0.447059 0.914286
366 CMP 0.447059 0.927536
367 D3Y 0.446809 0.786667
368 K3H 0.445545 0.746835
369 VRT 0.444444 0.766234
370 APU 0.444444 0.893333
371 KB1 0.444444 0.716049
372 KY5 0.444444 0.74359
373 SO8 0.444444 0.786667
374 FDA 0.443548 0.809524
375 PUA 0.443478 0.858974
376 ODP 0.441441 0.883117
377 6FA 0.44 0.817073
378 NX8 0.43956 0.7125
379 RP1 0.439024 0.864865
380 SP1 0.439024 0.864865
381 103 0.439024 0.861111
382 3NZ 0.438776 0.779221
383 KY8 0.438776 0.746835
384 7DT 0.438202 0.957143
385 NDP 0.436364 0.894737
386 NPW 0.436364 0.860759
387 MTP 0.434211 0.727273
388 FAD 0.433071 0.82716
389 SFD 0.433071 0.712766
390 FAS 0.433071 0.82716
391 TXP 0.432432 0.894737
392 IRN 0.432432 0.867647
393 NZQ 0.432432 0.883117
394 ZZB 0.432432 0.792683
395 KYE 0.431373 0.731707
396 62F 0.430769 0.8375
397 FNK 0.430769 0.781609
398 128 0.429907 0.752941
399 9BG 0.428571 0.87013
400 KXW 0.428571 0.725
401 6MD 0.428571 0.805556
402 PAX 0.428571 0.82716
403 1DA 0.428571 0.842857
404 SLU 0.426087 0.767442
405 PLP AAD 0.426087 0.75
406 XNP 0.424779 0.848101
407 HZ2 0.424528 0.728395
408 12D 0.424528 0.761905
409 5F1 0.423077 0.72973
410 DCA 0.422414 0.8
411 ETB 0.422414 0.809524
412 NWZ 0.422222 0.7
413 F0P 0.422018 0.725
414 ERJ 0.421687 0.777778
415 WMP 0.421053 0.864865
416 GUO 0.421053 0.864865
417 OZP 0.420561 0.725
418 U4Y 0.420561 0.734177
419 HY8 0.416667 0.728395
420 FAY 0.416667 0.8375
421 38Y 0.415929 0.804878
422 5J9 0.415842 0.728395
423 NAD BBN 0.415385 0.817073
424 COA 0.415254 0.8
425 0T1 0.415254 0.8
426 KH3 0.415094 0.690476
427 N01 0.413793 0.90411
428 FMP 0.413793 0.871429
429 RFL 0.413534 0.797619
430 NMN AMP PO4 0.412281 0.868421
431 NAD CJ3 0.409091 0.788235
432 Q34 0.409091 0.690476
433 Q2M 0.409091 0.707317
434 GDP 0.408602 0.893333
435 GP2 0.408602 0.858974
436 NAP 0.408333 0.944444
437 NOC 0.407895 0.760563
438 CNV FAD 0.407407 0.770115
439 2ER 0.405941 0.831169
440 1PR 0.405941 0.820513
441 P5F 0.405797 0.8
442 CAO 0.404959 0.772727
443 30N 0.404959 0.731183
444 TAP 0.404959 0.906667
445 COS 0.404959 0.781609
446 AMX 0.404959 0.809524
447 EU9 0.40367 0.681818
448 XMP 0.402299 0.891892
449 G2P 0.402062 0.858974
450 NA0 0.401639 0.931507
451 CMX 0.401639 0.8
452 SCO 0.401639 0.8
453 9JJ 0.40146 0.8375
454 Q2P 0.4 0.690476
455 N37 0.4 0.730769
456 F2N 0.4 0.790698
Ligand no: 3; Ligand: 8LE; Similar ligands found: 449
No: Ligand ECFP6 Tc MDL keys Tc
1 8LE 1 1
2 KG4 0.807692 0.921053
3 CA0 0.794872 0.921053
4 5AL 0.759036 0.959459
5 A2D 0.753247 0.894737
6 8LH 0.741176 0.934211
7 AT4 0.7375 0.860759
8 AN2 0.7375 0.883117
9 BA3 0.734177 0.894737
10 M33 0.728395 0.907895
11 PAJ 0.727273 0.961039
12 AP5 0.725 0.894737
13 B4P 0.725 0.894737
14 ADP 0.725 0.894737
15 8LQ 0.724138 0.934211
16 QA7 0.724138 0.973333
17 SRP 0.72093 0.909091
18 OOB 0.715909 0.933333
19 8QN 0.715909 0.959459
20 A 0.714286 0.893333
21 AMP 0.714286 0.893333
22 PRX 0.710843 0.871795
23 45A 0.708861 0.894737
24 ABM 0.708861 0.894737
25 ADX 0.707317 0.809524
26 DLL 0.7 0.933333
27 ACP 0.698795 0.871795
28 HEJ 0.698795 0.894737
29 ATP 0.698795 0.894737
30 50T 0.698795 0.858974
31 PTJ 0.695652 0.973684
32 3UK 0.692308 0.921053
33 AQP 0.690476 0.894737
34 APR 0.690476 0.92
35 5FA 0.690476 0.894737
36 AR6 0.690476 0.92
37 4AD 0.688889 0.897436
38 AMO 0.688889 0.909091
39 B5V 0.684783 0.909091
40 PR8 0.684783 0.853659
41 AMP MG 0.683544 0.88
42 AGS 0.682353 0.85
43 AD9 0.682353 0.871795
44 00A 0.681319 0.886076
45 ME8 0.677419 0.865854
46 1ZZ 0.677419 0.865854
47 TXA 0.677419 0.934211
48 FA5 0.673684 0.909091
49 A12 0.670732 0.860759
50 AP2 0.670732 0.860759
51 ATF 0.670455 0.860759
52 ACQ 0.666667 0.871795
53 ANP 0.666667 0.871795
54 WAQ 0.666667 0.886076
55 LAD 0.666667 0.864198
56 9SN 0.663158 0.875
57 SRA 0.6625 0.848101
58 4UV 0.659794 0.897436
59 NB8 0.659574 0.875
60 3OD 0.659574 0.946667
61 B5Y 0.65625 0.922078
62 B5M 0.65625 0.922078
63 OAD 0.655914 0.946667
64 GAP 0.647727 0.896104
65 AU1 0.647059 0.871795
66 AHX 0.645161 0.851852
67 6YZ 0.644444 0.871795
68 5SV 0.641304 0.829268
69 V2G 0.640449 0.875
70 9X8 0.638298 0.897436
71 HQG 0.637363 0.907895
72 ADP MG 0.635294 0.893333
73 SON 0.635294 0.909091
74 ADP BEF 0.635294 0.893333
75 APC 0.632184 0.860759
76 DAL AMP 0.630435 0.933333
77 A22 0.630435 0.883117
78 T99 0.629214 0.860759
79 TAT 0.629214 0.860759
80 RBY 0.625 0.884615
81 ADV 0.625 0.884615
82 9ZA 0.623656 0.935065
83 25A 0.623656 0.894737
84 9ZD 0.623656 0.935065
85 OZV 0.623656 0.894737
86 LAQ 0.617647 0.843373
87 A1R 0.617021 0.839506
88 ADQ 0.617021 0.896104
89 A3R 0.617021 0.839506
90 4UU 0.613861 0.897436
91 YLP 0.61165 0.845238
92 JNT 0.610526 0.871795
93 FYA 0.608247 0.858974
94 BIS 0.608247 0.839506
95 ATP MG 0.606742 0.893333
96 ADP PO3 0.606742 0.893333
97 APC MG 0.606742 0.87013
98 4UW 0.605769 0.8875
99 BEF ADP 0.6 0.87013
100 XAH 0.6 0.821429
101 TYM 0.6 0.909091
102 YLB 0.59434 0.845238
103 YLC 0.59434 0.865854
104 LMS 0.590361 0.788235
105 KMQ 0.59 0.909091
106 MYR AMP 0.585859 0.843373
107 25L 0.585859 0.883117
108 IOT 0.583333 0.813953
109 48N 0.580952 0.898734
110 VO4 ADP 0.580645 0.871795
111 ANP MG 0.580645 0.883117
112 ALF ADP 0.580645 0.82716
113 MAP 0.578947 0.85
114 DQV 0.576923 0.907895
115 COD 0.576577 0.858824
116 NAX 0.575472 0.831325
117 G3A 0.572816 0.851852
118 AYB 0.572727 0.835294
119 CNA 0.572727 0.884615
120 OMR 0.570093 0.855422
121 5AS 0.568182 0.764045
122 GA7 0.567308 0.860759
123 G5P 0.567308 0.851852
124 YLA 0.563636 0.823529
125 TSB 0.5625 0.802326
126 GTA 0.561905 0.843373
127 6V0 0.560748 0.851852
128 NAI 0.560748 0.8625
129 DND 0.560748 0.909091
130 TXD 0.560748 0.8625
131 RAB 0.558442 0.776316
132 ADN 0.558442 0.776316
133 XYA 0.558442 0.776316
134 AOC 0.55814 0.779221
135 5CD 0.556962 0.763158
136 TXE 0.555556 0.8625
137 ADP BMA 0.555556 0.871795
138 AFH 0.552381 0.841463
139 52H 0.552083 0.847059
140 54H 0.552083 0.835294
141 VMS 0.552083 0.835294
142 YLY 0.551724 0.835294
143 L3W 0.550459 0.884615
144 G5A 0.548387 0.764045
145 A5A 0.547368 0.811765
146 53H 0.546392 0.847059
147 5N5 0.544304 0.753247
148 BT5 0.54386 0.813953
149 2A5 0.543478 0.825
150 AHZ 0.542056 0.843373
151 F2R 0.539823 0.823529
152 A3D 0.53913 0.921053
153 M24 0.538462 0.853659
154 ARG AMP 0.537736 0.811765
155 A4D 0.5375 0.753247
156 LPA AMP 0.537037 0.821429
157 EP4 0.536585 0.782051
158 AP0 0.536364 0.851852
159 T5A 0.535714 0.823529
160 TAD 0.53271 0.841463
161 UP5 0.53211 0.873418
162 8X1 0.530612 0.73913
163 M2T 0.53012 0.7625
164 DTA 0.53012 0.746835
165 3DH 0.529412 0.75641
166 JB6 0.529412 0.839506
167 6RE 0.528736 0.702381
168 SSA 0.525773 0.764045
169 MTA 0.52381 0.75641
170 7MD 0.523364 0.843373
171 AR6 AR6 0.523364 0.894737
172 3AM 0.523256 0.855263
173 UPA 0.522523 0.8625
174 4TC 0.522523 0.851852
175 A3P 0.522222 0.893333
176 NAD 0.521739 0.907895
177 PAP 0.521277 0.881579
178 ATR 0.521277 0.868421
179 D4F 0.521008 0.843373
180 LSS 0.52 0.806818
181 P5A 0.519608 0.731183
182 AMP DBH 0.518868 0.848101
183 A4P 0.517857 0.784091
184 7D5 0.517647 0.810127
185 J7C 0.516854 0.710843
186 H1Q 0.516129 0.857143
187 5CA 0.515152 0.764045
188 NVA LMS 0.514852 0.758242
189 9K8 0.514563 0.73913
190 ATP A A A 0.514286 0.881579
191 ATP A 0.514286 0.881579
192 80F 0.512821 0.823529
193 N0B 0.512397 0.823529
194 7D3 0.511111 0.8125
195 LEU LMS 0.509804 0.795455
196 NAD IBO 0.508929 0.894737
197 7MC 0.508929 0.845238
198 NAD TDB 0.508929 0.894737
199 139 0.508772 0.831325
200 ADJ 0.508772 0.811765
201 NAE 0.508333 0.897436
202 A2P 0.505495 0.88
203 ITT 0.505376 0.844156
204 7D4 0.505376 0.8125
205 6AD 0.505155 0.841463
206 PPS 0.505155 0.788235
207 A2R 0.50505 0.907895
208 NSS 0.504951 0.764045
209 DSZ 0.504951 0.784091
210 NAQ 0.504132 0.898734
211 5X8 0.5 0.769231
212 NWW 0.5 0.72
213 AF3 ADP 3PG 0.5 0.841463
214 ALF ADP 3PG 0.5 0.841463
215 ARU 0.5 0.819277
216 BTX 0.495726 0.802326
217 AMP NAD 0.495726 0.907895
218 SMM 0.494949 0.732558
219 V3L 0.494845 0.92
220 S4M 0.494505 0.655556
221 6MZ 0.494505 0.881579
222 NDC 0.492188 0.851852
223 EAD 0.491935 0.853659
224 DZD 0.491525 0.841463
225 GSU 0.490385 0.784091
226 KAA 0.490385 0.73913
227 EEM 0.489796 0.717647
228 SA8 0.489583 0.73494
229 A5D 0.489583 0.746835
230 MAO 0.48913 0.744186
231 NEC 0.488889 0.730769
232 ZID 0.487805 0.896104
233 8PZ 0.485981 0.764045
234 HFD 0.484536 0.85
235 JSQ 0.484536 0.85
236 SFG 0.484211 0.75641
237 A3N 0.483516 0.725
238 IMO 0.483516 0.855263
239 NAJ PZO 0.483333 0.829268
240 ZAS 0.483146 0.728395
241 B1U 0.481481 0.723404
242 YSA 0.481481 0.764045
243 SAM 0.479592 0.717647
244 GJV 0.478261 0.694118
245 2AM 0.477273 0.844156
246 P1H 0.476562 0.833333
247 5AD 0.475 0.72973
248 DSH 0.472527 0.690476
249 A3G 0.472527 0.759494
250 SAH 0.469388 0.75
251 SAI 0.469388 0.740741
252 O02 0.469388 0.829268
253 FB0 0.469231 0.788889
254 KOY 0.469027 0.807692
255 CUU 0.46875 0.87013
256 NAJ PYZ 0.467742 0.790698
257 DCA 0.467213 0.848837
258 NA7 0.466667 0.860759
259 QXP 0.466019 0.730337
260 V47 0.465347 0.789474
261 S7M 0.465347 0.717647
262 NDE 0.465116 0.884615
263 3AT 0.464646 0.87013
264 4YB 0.464286 0.766667
265 J4G 0.462264 0.897436
266 OVE 0.461538 0.8125
267 WSA 0.46087 0.772727
268 NO7 0.460784 0.8375
269 NWQ 0.460674 0.723684
270 7C5 0.459459 0.8
271 MHZ 0.458333 0.685393
272 4TA 0.458333 0.811765
273 N5O 0.456522 0.725
274 2SA 0.455446 0.884615
275 AV2 0.455446 0.822785
276 ETB 0.455285 0.858824
277 LQJ 0.454545 0.87013
278 6C6 0.454545 0.814815
279 A3T 0.453608 0.802632
280 DAT 0.453608 0.8125
281 QXG 0.45283 0.722222
282 38V 0.452381 0.821429
283 AVV 0.451923 0.829268
284 ODP 0.45 0.841463
285 NJP 0.45 0.873418
286 6IA 0.45 0.841463
287 DTP 0.45 0.8125
288 C2R 0.449438 0.857143
289 AMZ 0.449438 0.844156
290 649 0.448276 0.731183
291 COA 0.448 0.848837
292 0T1 0.448 0.848837
293 A7D 0.447917 0.7375
294 A3S 0.447917 0.769231
295 6FA 0.447761 0.845238
296 0UM 0.447619 0.72619
297 0WD 0.446281 0.851852
298 3KK 0.446154 0.829545
299 AAT 0.445545 0.674419
300 K3K 0.445455 0.740741
301 NPW 0.445378 0.821429
302 NVA 2AD 0.444444 0.743902
303 62X 0.443396 0.732558
304 GGZ 0.442308 0.764706
305 71V 0.442105 0.817073
306 FAS 0.441176 0.855422
307 FAD 0.441176 0.855422
308 9JJ 0.440559 0.821429
309 FDA 0.440298 0.816092
310 K15 0.439252 0.709302
311 A6D 0.439252 0.689655
312 FNK 0.438849 0.808989
313 GEK 0.438095 0.743902
314 S8M 0.438095 0.722892
315 COS 0.4375 0.829545
316 CAO 0.4375 0.820225
317 30N 0.4375 0.776596
318 K3E 0.4375 0.731707
319 AMX 0.4375 0.858824
320 Y3J 0.435294 0.688312
321 R2V 0.435185 0.730337
322 NAD BBN 0.434783 0.802326
323 SCO 0.434109 0.870588
324 CMX 0.434109 0.870588
325 7D7 0.433735 0.705128
326 NDP 0.433333 0.851852
327 8Q2 0.432203 0.73913
328 COK 0.431818 0.829545
329 N5A 0.431579 0.7
330 SXZ 0.431193 0.780488
331 FCX 0.430769 0.840909
332 ACO 0.430769 0.820225
333 FAM 0.430769 0.829545
334 SFD 0.430657 0.739583
335 N6P 0.429907 0.842105
336 TXP 0.429752 0.851852
337 NZQ 0.429752 0.841463
338 PGS 0.428571 0.795181
339 HAX 0.427481 0.829545
340 Z5A 0.426357 0.784091
341 PO4 PO4 A A A A PO4 0.425926 0.855263
342 DA 0.425532 0.810127
343 FAY 0.425532 0.843373
344 D5M 0.425532 0.810127
345 2MC 0.425373 0.793478
346 AIR 0.425287 0.828947
347 V1N 0.424779 0.894737
348 FYN 0.424242 0.848837
349 2VA 0.424242 0.828947
350 N01 0.424 0.907895
351 NIA 0.423913 0.761905
352 KGA 0.423358 0.787234
353 7L1 0.423077 0.820225
354 NA0 0.423077 0.909091
355 XNP 0.422764 0.809524
356 RFL 0.422535 0.847059
357 KGJ 0.422222 0.776596
358 NX8 0.421569 0.682353
359 DDS 0.421569 0.7875
360 OXK 0.421053 0.850575
361 FAI 0.421053 0.844156
362 AAM 0.421053 0.893333
363 SOP 0.421053 0.829545
364 KGP 0.421053 0.752577
365 CA6 0.421053 0.752577
366 YZS 0.421053 0.752577
367 MCD 0.421053 0.850575
368 F2N 0.418919 0.797753
369 62F 0.41844 0.843373
370 NAD CJ3 0.41844 0.775281
371 7DD 0.418367 0.881579
372 K2R 0.418182 0.858974
373 1VU 0.41791 0.820225
374 CMC 0.41791 0.850575
375 CO6 0.41791 0.829545
376 NMX 0.41791 0.784946
377 K2H 0.416667 0.719512
378 APU 0.416667 0.85
379 J7V 0.415385 0.837209
380 KY2 0.415094 0.678161
381 P5F 0.414966 0.827586
382 SCD 0.414815 0.870588
383 CAJ 0.414815 0.850575
384 KB1 0.414414 0.705882
385 KXW 0.413793 0.714286
386 BYC 0.413043 0.829545
387 COW 0.413043 0.820225
388 KFV 0.413043 0.760417
389 CA8 0.413043 0.752577
390 2KQ 0.413043 0.831461
391 3HC 0.411765 0.83908
392 BCO 0.411765 0.829545
393 1HE 0.411765 0.811111
394 A1S 0.411765 0.829545
395 IVC 0.411765 0.83908
396 SO8 0.411765 0.794872
397 MLC 0.411765 0.850575
398 VRT 0.411765 0.753086
399 1CZ 0.411348 0.840909
400 6K6 0.411215 0.857143
401 COA FLC 0.410853 0.837209
402 FAQ 0.410072 0.829545
403 K2K 0.409091 0.682353
404 3NZ 0.409091 0.765432
405 YE1 0.408759 0.83908
406 LCV 0.408759 0.762887
407 MCA 0.408759 0.840909
408 CAA 0.408759 0.83908
409 COO 0.408759 0.829545
410 SO5 0.408759 0.762887
411 NAP 0.407692 0.896104
412 KYB 0.407407 0.678161
413 HXC 0.407143 0.811111
414 GRA 0.407143 0.850575
415 RGT 0.40708 0.884615
416 OZP 0.40678 0.73494
417 FA9 0.406667 0.86747
418 7RA 0.40625 0.881579
419 7DT 0.405941 0.881579
420 NWZ 0.405941 0.670588
421 MC4 0.405797 0.784946
422 SCA 0.405797 0.850575
423 YXS 0.405797 0.752577
424 2CP 0.405797 0.840909
425 YXR 0.405797 0.752577
426 O05 0.405405 0.764045
427 GNH 0.403846 0.839506
428 KYE 0.403509 0.701149
429 K2W 0.403509 0.686047
430 K3H 0.403509 0.714286
431 3CP 0.402878 0.850575
432 COF 0.402878 0.811111
433 1GZ 0.402878 0.820225
434 HGG 0.402878 0.850575
435 IRC 0.402878 0.83908
436 D3Y 0.401869 0.75
437 KY5 0.401786 0.690476
438 KH3 0.401709 0.701149
439 SLU 0.401575 0.755556
440 PLP AAD 0.401575 0.73913
441 2NE 0.401408 0.811111
442 CO8 0.401408 0.811111
443 S0N 0.401408 0.850575
444 CIC 0.401408 0.850575
445 BCA 0.4 0.820225
446 101 0.4 0.810127
447 4CA 0.4 0.820225
448 NMN AMP PO4 0.4 0.85
449 NHD 0.4 0.883117
Similar Ligands (3D)
Ligand no: 1; Ligand: COA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: AMP; Similar ligands found: 216
No: Ligand Similarity coefficient
1 IRP 0.9883
2 DI 0.9755
3 8OP 0.9715
4 IMU 0.9698
5 TKW 0.9696
6 MZP 0.9690
7 PFU 0.9673
8 5FU 0.9664
9 DG 0.9620
10 6MA 0.9618
11 6CG 0.9613
12 U5P 0.9607
13 DGP 0.9601
14 PSU 0.9555
15 C5P 0.9513
16 FDM 0.9499
17 TMP 0.9498
18 5BU 0.9493
19 QBT 0.9492
20 FNU 0.9488
21 8GM 0.9484
22 UFP 0.9484
23 NYM 0.9477
24 5HM 0.9472
25 6OG 0.9471
26 5CM 0.9461
27 16B 0.9451
28 FN5 0.9442
29 NCN 0.9424
30 C 0.9418
31 9L3 0.9417
32 Z8B 0.9410
33 UP6 0.9400
34 NMN 0.9397
35 H2U 0.9395
36 ICR 0.9389
37 BMP 0.9380
38 UMP 0.9373
39 U 0.9368
40 BRU 0.9365
41 CH 0.9364
42 BMQ 0.9360
43 MTH 0.9360
44 8OG 0.9356
45 MTM 0.9347
46 CNU 0.9342
47 MTI 0.9342
48 6SW 0.9342
49 D4M 0.9334
50 2DT 0.9334
51 UMC 0.9304
52 CAR 0.9298
53 5IU 0.9287
54 5HU 0.9283
55 O7E 0.9281
56 DCM 0.9270
57 KB7 0.9270
58 DU 0.9269
59 DC 0.9269
60 NUP 0.9238
61 7CH 0.9219
62 DDN 0.9211
63 MCF 0.9205
64 PCG 0.9201
65 O8M 0.9197
66 DUS 0.9192
67 U6M 0.9180
68 S5P 0.9167
69 DOC 0.9149
70 3F5 0.9146
71 6SX 0.9133
72 U4S 0.9101
73 35G 0.9100
74 N8M 0.9089
75 6CN 0.9083
76 CDP 0.9080
77 T3S 0.9079
78 U1S 0.9071
79 MTE 0.9067
80 U2S 0.9058
81 DBM 0.9053
82 BVP 0.9052
83 4X2 0.9040
84 ATM 0.9025
85 SB8 0.9022
86 INR 0.9008
87 UA2 0.9007
88 A8M 0.9006
89 IMH 0.9006
90 TAL 0.8998
91 SSI 0.8986
92 U3S 0.8983
93 1B6 0.8972
94 3Q1 0.8972
95 TBN 0.8968
96 NOS 0.8966
97 IXF 0.8952
98 AD3 0.8932
99 1BJ 0.8932
100 SU1 0.8927
101 43J 0.8924
102 6SY 0.8920
103 9ZS 0.8918
104 IDP 0.8918
105 6SZ 0.8915
106 JW5 0.8914
107 OMP 0.8905
108 CC7 0.8903
109 T7O 0.8893
110 6AU 0.8887
111 PRH 0.8871
112 HPR 0.8871
113 2GE 0.8871
114 3Q2 0.8869
115 FMC 0.8862
116 ARJ 0.8861
117 9DI 0.8859
118 GNH 0.8855
119 3Q0 0.8849
120 GMP 0.8848
121 FMB 0.8845
122 4EZ 0.8839
123 K8W 0.8831
124 UM3 0.8830
125 MI1 0.8828
126 5ID 0.8815
127 NVV 0.8812
128 HDU 0.8812
129 43G 0.8808
130 UDP 0.8793
131 CFE 0.8793
132 FTU 0.8791
133 HMK 0.8787
134 5FD 0.8778
135 DN8 0.8777
136 72H 0.8776
137 7CU 0.8776
138 2OM 0.8774
139 CZV 0.8771
140 FSB 0.8768
141 HGH 0.8760
142 DOI 0.8756
143 3BH 0.8754
144 XYP TRS XYP 0.8748
145 FGN 0.8746
146 5NB 0.8741
147 LRT 0.8737
148 M7G 0.8735
149 NYZ 0.8731
150 3RA 0.8725
151 MSS 0.8719
152 TXS 0.8712
153 8OD 0.8710
154 S1Z 0.8709
155 4ZK 0.8706
156 L0F 0.8706
157 IYX 0.8702
158 GOW 0.8702
159 EKH 0.8698
160 CQU 0.8694
161 KFS 0.8692
162 0NL 0.8691
163 T3P 0.8690
164 F2B 0.8690
165 4K9 0.8689
166 PWH 0.8686
167 CL9 0.8686
168 GQE 0.8681
169 P1S 0.8676
170 SNI 0.8676
171 9ST 0.8674
172 GAR 0.8673
173 566 0.8671
174 DGI 0.8669
175 9ME 0.8666
176 RVA 0.8664
177 H4H 0.8662
178 SBW 0.8659
179 9W8 0.8653
180 2HW 0.8653
181 BSB 0.8653
182 GNG 0.8644
183 TDI 0.8643
184 MDR 0.8641
185 6HW 0.8634
186 460 0.8634
187 T61 0.8631
188 C1Y 0.8627
189 HLN 0.8624
190 43H 0.8621
191 TYD 0.8615
192 IXE 0.8613
193 66P 0.8609
194 I0D 0.8609
195 MG7 0.8608
196 MHR 0.8608
197 JY5 0.8606
198 4UB 0.8600
199 CC2 0.8599
200 JZJ 0.8598
201 F13 0.8595
202 PDB 0.8588
203 517 0.8585
204 BHF 0.8579
205 IWH 0.8576
206 XYS AZI XYS 0.8571
207 9X0 0.8566
208 KKE 0.8563
209 9RK 0.8559
210 VAL TRP 0.8553
211 4F0 0.8553
212 IYZ 0.8549
213 FKJ 0.8547
214 361 0.8538
215 E44 0.8526
216 E3Y 0.8504
Ligand no: 3; Ligand: 8LE; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GDP 0.9188
2 IDP 0.8940
3 GDP MG 0.8750
4 DZ4 0.8672
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HE2; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6he2.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6HE2; Ligand: 8LE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6he2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6HE2; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6he2.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6HE2; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6he2.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6HE2; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6he2.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6HE2; Ligand: 8LE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6he2.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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