Receptor
PDB id Resolution Class Description Source Keywords
5WC4 1.2 Å EC: 2.3.1.177 CRYSTAL STRUCTURE OF BIPHENYL SYNTHASE FROM MALUS DOMESTIC C WITH BENZOYL-COA MALUS DOMESTICA THIOLASE FOLD POLYKETIDE SYNTHASE TRANSFERASE
Ref.: MOLECULAR ARCHITECTURES OF BENZOIC ACID-SPECIFIC TY POLYKETIDE SYNTHASES. ACTA CRYSTALLOGR D STRUCT V. 73 1007 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BYC B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
871.64 C28 H40 N7 O17 P3 S CC(C)...
BU4 A:400;
B:400;
 Valid;
Valid;
 none;
none;
 submit data
90.121 C4 H10 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W8Q 1.17 Å EC: 2.3.1.177 CRYSTAL STRUCTURE OF BIPHENYL SYNTHASE FROM MALUS DOMESTICA MALUS DOMESTICA THIOLASE FOLD BENZOYL-COA POLYKETIDE SYNTHASE TRANSFERASE
Ref.: MOLECULAR ARCHITECTURES OF BENZOIC ACID-SPECIFIC TY POLYKETIDE SYNTHASES. ACTA CRYSTALLOGR D STRUCT V. 73 1007 2017 BIOL
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 7BUR - NAR C15 H12 O5 c1cc(ccc1[....
17 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 7BUR - NAR C15 H12 O5 c1cc(ccc1[....
17 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BYC; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 BYC 1 1
2 BCA 0.884615 0.988636
3 COW 0.862595 0.988636
4 ACO 0.850394 0.966292
5 FAQ 0.842105 1
6 3KK 0.837209 0.977273
7 2NE 0.837037 0.977528
8 CAO 0.834646 0.944444
9 COS 0.834646 0.955056
10 OXK 0.830769 0.977273
11 J5H 0.827338 1
12 CO6 0.824427 0.977273
13 1VU 0.824427 0.966292
14 2MC 0.818182 0.934783
15 0FQ 0.817518 0.977273
16 MLC 0.81203 0.977273
17 1HE 0.81203 0.955556
18 3HC 0.81203 0.988506
19 BCO 0.81203 0.977273
20 IVC 0.81203 0.988506
21 DCA 0.809524 0.932584
22 FYN 0.80916 0.977012
23 MCA 0.80597 0.966292
24 COO 0.80597 0.977273
25 CAA 0.80597 0.988506
26 SOP 0.80303 0.955056
27 COK 0.80303 0.955056
28 YXS 0.8 0.886598
29 YXR 0.8 0.886598
30 MC4 0.8 0.924731
31 SCA 0.8 0.977273
32 CMC 0.796992 0.955056
33 0T1 0.796875 0.954545
34 COA 0.796875 0.977012
35 HGG 0.794118 0.977273
36 IRC 0.794118 0.988506
37 KFV 0.794118 0.895833
38 1GZ 0.794118 0.966292
39 30N 0.792308 0.894737
40 4KX 0.787234 0.966667
41 SCO 0.78626 0.954545
42 A1S 0.785185 0.955056
43 HXC 0.782609 0.955556
44 GRA 0.782609 0.977273
45 ETB 0.78125 0.9
46 3CP 0.781022 0.955056
47 AMX 0.778626 0.965517
48 TGC 0.776978 0.966292
49 1HA 0.773973 0.977528
50 2CP 0.773723 0.944444
51 CMX 0.772727 0.954545
52 1CZ 0.771429 0.966292
53 CO8 0.771429 0.955556
54 2KQ 0.768116 0.955556
55 COF 0.768116 0.934066
56 WCA 0.767606 0.977528
57 FAM 0.766917 0.933333
58 FCX 0.766917 0.923077
59 UCC 0.765957 0.955556
60 ST9 0.765957 0.955556
61 5F9 0.765957 0.955556
62 DCC 0.765957 0.955556
63 MYA 0.765957 0.955556
64 MFK 0.765957 0.955556
65 YZS 0.762963 0.886598
66 KGP 0.762963 0.886598
67 4CA 0.76259 0.966292
68 HAX 0.761194 0.933333
69 CA8 0.755396 0.90625
70 CS8 0.755245 0.945055
71 YE1 0.753623 0.965909
72 4CO 0.753521 0.966292
73 SCD 0.751825 0.954545
74 DAK 0.751724 0.966667
75 MCD 0.75 0.933333
76 HDC 0.75 0.955556
77 CA6 0.75 0.867347
78 01A 0.748252 0.934783
79 CIC 0.746479 0.955056
80 KGJ 0.746377 0.875
81 MRR 0.744828 0.955556
82 MRS 0.744828 0.955556
83 NMX 0.744526 0.884211
84 F8G 0.74 0.935484
85 YNC 0.739726 0.966292
86 CAJ 0.73913 0.933333
87 0ET 0.736111 0.934066
88 8Z2 0.734694 0.945055
89 S0N 0.734266 0.955056
90 1CV 0.731034 0.977273
91 LCV 0.728571 0.877551
92 SO5 0.728571 0.877551
93 NHM 0.726027 0.934066
94 NHW 0.726027 0.934066
95 UOQ 0.726027 0.934066
96 HFQ 0.721088 0.955556
97 KGA 0.71831 0.865979
98 COT 0.705882 0.977273
99 NHQ 0.701987 0.965909
100 CCQ 0.69863 0.934783
101 CA3 0.696774 0.977273
102 7L1 0.695652 0.966292
103 01K 0.688312 0.955056
104 93P 0.68125 0.966292
105 RMW 0.675 0.977528
106 UCA 0.670807 0.977528
107 CO7 0.668966 0.977273
108 93M 0.660606 0.966292
109 CA5 0.654321 0.934783
110 COD 0.647059 0.965517
111 N9V 0.631579 0.923077
112 4BN 0.622857 0.935484
113 5TW 0.622857 0.935484
114 BUA COA 0.613333 0.94382
115 OXT 0.611429 0.935484
116 6NA COA 0.593548 0.923077
117 COA FLC 0.593103 0.943182
118 HMG 0.589744 0.94382
119 JBT 0.587912 0.915789
120 EO3 COA 0.582278 0.923077
121 PLM COA 0.582278 0.923077
122 MYR COA 0.582278 0.923077
123 DKA COA 0.582278 0.923077
124 X90 COA 0.582278 0.923077
125 DAO COA 0.582278 0.923077
126 DCR COA 0.582278 0.923077
127 BSJ 0.564246 0.945055
128 ASP ASP ASP ILE NH2 CMC 0.537572 0.912088
129 PAP 0.536 0.793103
130 SFC 0.502959 0.977528
131 RFC 0.502959 0.977528
132 PPS 0.5 0.736842
133 A3P 0.488 0.781609
134 ACE SER ASP ALY THR NH2 COA 0.478947 0.912088
135 MET VAL ASN ALA CMC 0.47619 0.912088
136 0WD 0.473684 0.791209
137 5AD NJS 0.455556 0.934783
138 ACE MET LEU GLY PRO NH2 COA 0.445545 0.912088
139 PTJ 0.433566 0.852273
140 3AM 0.428571 0.770115
141 OOB 0.428571 0.795455
142 3OD 0.423611 0.806818
143 PUA 0.42236 0.822222
144 A22 0.421429 0.816092
145 PAJ 0.415493 0.863636
146 A2D 0.415385 0.804598
147 HQG 0.414286 0.795455
148 FYA 0.413793 0.816092
149 8LE 0.413043 0.829545
150 UBG 0.412429 0.846154
151 ATR 0.411765 0.781609
152 AGS 0.411765 0.808989
153 9BG 0.411392 0.791209
154 OAD 0.409722 0.806818
155 ADP 0.406015 0.804598
156 FA5 0.405405 0.818182
157 A2R 0.404255 0.795455
158 DLL 0.402778 0.795455
159 DQV 0.401316 0.816092
160 NA7 0.4 0.83908
Ligand no: 2; Ligand: BU4; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 BU4 1 1
2 BU2 1 1
3 HX2 0.6 0.7
4 DYD 0.6 0.7
5 H95 0.6 0.7
6 PGO 0.533333 0.666667
7 PGR 0.533333 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: BYC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BU4; Similar ligands found: 309
No: Ligand Similarity coefficient
1 BMD 1.0252
2 EGD 1.0000
3 BUA 1.0000
4 BAL 1.0000
5 SLP 0.9970
6 BUB 0.9898
7 BUQ 0.9892
8 3OH 0.9889
9 MTG 0.9868
10 AOA 0.9865
11 3BB 0.9816
12 PPI 0.9808
13 PYR 0.9801
14 ITU 0.9795
15 F3V 0.9794
16 OXM 0.9792
17 SAR 0.9788
18 XAP 0.9783
19 OXD 0.9781
20 2OP 0.9781
21 FAH 0.9781
22 MSF 0.9773
23 OXL 0.9771
24 GLY 0.9767
25 MLI 0.9729
26 DSS 0.9726
27 KG7 0.9712
28 NIE 0.9693
29 2KT 0.9684
30 ATQ 0.9681
31 MLA 0.9677
32 R3W 0.9677
33 3HL 0.9674
34 GLV 0.9662
35 BXO 0.9653
36 BAQ 0.9653
37 GOA 0.9639
38 DAL 0.9623
39 1SP 0.9602
40 ETX 0.9602
41 03W 0.9601
42 LAC 0.9594
43 HAE 0.9594
44 BUO 0.9593
45 PUT 0.9590
46 9A4 0.9585
47 SSN 0.9584
48 IVA 0.9577
49 1BP 0.9575
50 3HR 0.9569
51 AKR 0.9560
52 3PY 0.9560
53 HGY 0.9560
54 DMG 0.9556
55 DBB 0.9553
56 PRI 0.9545
57 ALQ 0.9543
58 HBS 0.9538
59 4HA 0.9534
60 2A3 0.9529
61 NBN 0.9524
62 DSN 0.9520
63 GBL 0.9519
64 2A1 0.9515
65 AAE 0.9511
66 HBR 0.9509
67 LEA 0.9509
68 SER 0.9509
69 F50 0.9507
70 PE9 0.9501
71 DXX 0.9500
72 CHT 0.9499
73 J3K 0.9499
74 MLM 0.9499
75 HVB 0.9497
76 C5J 0.9493
77 ABU 0.9492
78 9A7 0.9489
79 ETF 0.9480
80 PYM 0.9478
81 FJO 0.9476
82 GOL 0.9474
83 DE2 0.9470
84 ISU 0.9465
85 BXA 0.9465
86 HV2 0.9463
87 THR 0.9461
88 NAK 0.9460
89 IPH 0.9455
90 ALA 0.9446
91 COM 0.9445
92 CEJ 0.9443
93 PXO 0.9440
94 SGL 0.9434
95 ATO 0.9429
96 AML 0.9425
97 MZ0 0.9424
98 NVI 0.9419
99 DGY 0.9419
100 P2D 0.9419
101 13D 0.9417
102 TAY 0.9416
103 3CL 0.9413
104 2RA 0.9412
105 1AC 0.9412
106 CP2 0.9409
107 ABA 0.9402
108 2HE 0.9396
109 TAU 0.9390
110 HUI 0.9388
111 POA 0.9382
112 A2Q 0.9381
113 CRD 0.9377
114 VX 0.9374
115 MEU 0.9372
116 HAI 0.9371
117 HVQ 0.9367
118 BVC 0.9367
119 C2N 0.9366
120 SMB 0.9364
121 8X3 0.9357
122 6SP 0.9357
123 2IM 0.9357
124 CYS 0.9355
125 FW5 0.9354
126 2EZ 0.9345
127 TF4 0.9338
128 CXL 0.9336
129 ETM 0.9321
130 CYH 0.9320
131 TSZ 0.9316
132 EFS 0.9316
133 P7I 0.9315
134 A3B 0.9315
135 NIS 0.9315
136 TAN 0.9310
137 MB3 0.9308
138 BVG 0.9307
139 7EX 0.9305
140 BRP 0.9300
141 IPU 0.9297
142 HIU 0.9295
143 VSO 0.9292
144 PPF 0.9285
145 CNH 0.9280
146 39J 0.9279
147 NMU 0.9274
148 XPO 0.9268
149 MGX 0.9267
150 MZY 0.9257
151 1CB 0.9242
152 7CL 0.9241
153 23W 0.9238
154 1DU 0.9230
155 L60 0.9229
156 GXV 0.9227
157 BBU 0.9221
158 HSW 0.9219
159 61G 0.9217
160 NHY 0.9209
161 MMQ 0.9205
162 3GR 0.9204
163 2HA 0.9198
164 93B 0.9197
165 DCY 0.9196
166 3ZS 0.9195
167 KIV 0.9194
168 BTL 0.9189
169 0CL 0.9188
170 TB0 0.9181
171 2PC 0.9172
172 AGU 0.9157
173 TCV 0.9147
174 V1L 0.9145
175 JZ5 0.9137
176 LER 0.9136
177 ALO 0.9135
178 MMU 0.9132
179 TFB 0.9128
180 MRY 0.9121
181 PRO 0.9118
182 VAL 0.9116
183 D2P 0.9114
184 9SB 0.9113
185 SMV 0.9109
186 DTL 0.9092
187 4JU 0.9087
188 DCL 0.9085
189 3MT 0.9074
190 EDO 0.9071
191 HLT 0.9071
192 A8C 0.9070
193 SIN 0.9070
194 MMZ 0.9063
195 SYN 0.9062
196 FCN 0.9061
197 HDA 0.9050
198 OHG 0.9049
199 HE2 0.9040
200 HBX 0.9040
201 IHG 0.9036
202 5Y9 0.9036
203 ABN 0.9030
204 OSM 0.9027
205 AMT 0.9021
206 NVA 0.9015
207 TZC 0.9003
208 CP 0.9002
209 PRS 0.8994
210 282 0.8993
211 DAB 0.8990
212 PYC 0.8989
213 9X7 0.8988
214 3SS 0.8986
215 NMG 0.8984
216 T2C 0.8982
217 PAE 0.8977
218 IQ0 0.8972
219 FOA 0.8970
220 MAE 0.8968
221 4MZ 0.8965
222 FUM 0.8965
223 HSL 0.8963
224 JBN 0.8957
225 5MP 0.8955
226 HYN 0.8954
227 HSM 0.8954
228 DPR 0.8953
229 MBN 0.8953
230 2MZ 0.8952
231 2MH 0.8952
232 8FH 0.8951
233 192 0.8950
234 1MZ 0.8942
235 MAK 0.8939
236 MPD 0.8938
237 HCS 0.8937
238 MR3 0.8935
239 ODV 0.8934
240 24T 0.8929
241 APY 0.8927
242 OPE 0.8925
243 AKB 0.8923
244 JZ6 0.8920
245 GXE 0.8917
246 3TR 0.8914
247 BAE 0.8911
248 25T 0.8910
249 HSE 0.8907
250 AMC 0.8905
251 5KX 0.8903
252 S0H 0.8903
253 2AI 0.8902
254 HOW 0.8901
255 A20 0.8898
256 TB6 0.8889
257 9YL 0.8885
258 FPI 0.8884
259 DTU 0.8883
260 2AP 0.8880
261 HZP 0.8878
262 4MV 0.8876
263 THE 0.8876
264 SAT 0.8875
265 3AP 0.8873
266 BYZ 0.8870
267 273 0.8866
268 WOT 0.8864
269 DTT 0.8863
270 XIX 0.8863
271 9PO 0.8863
272 TP5 0.8862
273 1DH 0.8855
274 PGA 0.8855
275 280 0.8853
276 4AP 0.8844
277 HVK 0.8843
278 H3M 0.8836
279 HRZ 0.8834
280 BRJ 0.8830
281 7VD 0.8829
282 1KA 0.8828
283 PCT 0.8824
284 NOE 0.8824
285 ES3 0.8822
286 CSS 0.8807
287 TFS 0.8804
288 JAB 0.8798
289 LGA 0.8795
290 FMS 0.8795
291 8CL 0.8770
292 PYZ 0.8759
293 PYJ 0.8753
294 VAH 0.8751
295 BP9 0.8750
296 B24 0.8744
297 285 0.8739
298 9CL 0.8738
299 ICC 0.8734
300 ICN 0.8720
301 51F 0.8710
302 5AC 0.8672
303 HYP 0.8665
304 J1Z 0.8642
305 GAG 0.8636
306 DCE 0.8620
307 1DQ 0.8591
308 HY3 0.8582
309 PCA 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W8Q; Ligand: BU4; 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: 5w8q.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W8Q; Ligand: BU4; 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: 5w8q.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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