Receptor
PDB id Resolution Class Description Source Keywords
4BZ8 2.21 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WITH J1038 SCHISTOSOMA MANSONI HYDROLASE PLATYHELMINTHS HDAC8 INHIBITOR
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HISTONE DEAC 8 (HDAC8), A KEY EPIGENETIC PLAYER IN THE BLOOD FLU SCHISTOSOMA MANSONI. PLOS PATHOG. V. 9 03645 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K D:600;
C:600;
B:601;
D:601;
B:600;
C:601;
A:600;
A:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
ZN D:500;
B:500;
A:500;
C:500;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
J38 C:700;
D:700;
B:700;
A:700;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
238.263 C10 H10 N2 O3 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GXA 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WIT HYDROXAMATE 2 SCHISTOSOMA MANSONI EPIGENETICS HISTONE DEACETYLASE HDAC8 SELECTIVE INHIBITORPATHOGEN HYDROLASE
Ref.: SYNTHESIS, CRYSTALLIZATION STUDIES, AND IN VITRO CHARACTERIZATION OF CINNAMIC ACID DERIVATIVES AS SM INHIBITORS FOR THE TREATMENT OF SCHISTOSOMIASIS. CHEMMEDCHEM V. 13 1517 2018
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J38; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 J38 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: J38; Similar ligands found: 445
No: Ligand Similarity coefficient
1 5SJ 0.9508
2 5GV 0.9431
3 EV2 0.9382
4 M4N 0.9365
5 8CC 0.9354
6 YE6 0.9344
7 QIV 0.9316
8 NK5 0.9261
9 5C1 0.9227
10 CSN 0.9223
11 YE7 0.9222
12 4AU 0.9220
13 HNT 0.9210
14 G14 0.9199
15 K7H 0.9183
16 TCR 0.9182
17 HRM 0.9154
18 TXW 0.9135
19 7FU 0.9134
20 2JX 0.9132
21 5V7 0.9126
22 Y3L 0.9125
23 AJ1 0.9109
24 M78 0.9105
25 RSV 0.9100
26 ODK 0.9099
27 NPS 0.9096
28 JVD 0.9094
29 ZYQ 0.9092
30 1FE 0.9087
31 9NB 0.9082
32 2P3 0.9076
33 PRL 0.9075
34 7MW 0.9074
35 KMY 0.9071
36 DT7 0.9071
37 4CN 0.9069
38 3VQ 0.9069
39 IQ5 0.9067
40 0OK 0.9064
41 P7V 0.9063
42 N1E 0.9062
43 JMG 0.9050
44 ZZA 0.9047
45 PIQ 0.9043
46 GO2 0.9042
47 JP2 0.9042
48 5GT 0.9041
49 AJG 0.9040
50 KLE 0.9039
51 5F8 0.9036
52 2QU 0.9036
53 BQ2 0.9030
54 47V 0.9027
55 2FX 0.9025
56 JCZ 0.9024
57 2WU 0.9019
58 4I8 0.9017
59 2JK 0.9016
60 2PK 0.9015
61 5E5 0.9014
62 YZ9 0.9013
63 ZHA 0.9012
64 6FB 0.9009
65 FZ0 0.9008
66 S0D 0.9008
67 MD6 0.9005
68 0UL 0.9004
69 6KT 0.9004
70 ITE 0.9003
71 LFQ 0.9002
72 BGU 0.9001
73 1AJ 0.9001
74 L1T 0.8999
75 X0T 0.8999
76 3SU 0.8996
77 S98 0.8994
78 1XS 0.8990
79 FCD 0.8989
80 0F3 0.8987
81 PUE 0.8987
82 39Z 0.8985
83 TRP 0.8985
84 MKN 0.8983
85 D25 0.8982
86 J1K 0.8980
87 P4L 0.8978
88 4FF 0.8977
89 3VX 0.8975
90 PQV 0.8975
91 JBZ 0.8974
92 A9B 0.8974
93 TMG 0.8967
94 9KZ 0.8964
95 OQC 0.8963
96 52F 0.8959
97 2LW 0.8958
98 5TZ 0.8957
99 OA1 0.8954
100 1DR 0.8953
101 49P 0.8952
102 CKA 0.8951
103 A6W 0.8949
104 549 0.8948
105 1V3 0.8945
106 0DF 0.8943
107 SU9 0.8942
108 SNJ 0.8940
109 1EB 0.8937
110 5FL 0.8937
111 IOP 0.8936
112 2PV 0.8935
113 1V4 0.8934
114 22T 0.8926
115 6ZW 0.8924
116 BIK 0.8921
117 AMR 0.8919
118 H4B 0.8917
119 TIA 0.8917
120 5WT 0.8914
121 WV7 0.8913
122 D9Z 0.8913
123 S60 0.8911
124 XI7 0.8911
125 A7H 0.8907
126 78Y 0.8907
127 9BF 0.8907
128 833 0.8905
129 2GQ 0.8904
130 BZJ 0.8904
131 SLS 0.8903
132 FT6 0.8903
133 363 0.8902
134 657 0.8901
135 RKV 0.8898
136 5B2 0.8896
137 F40 0.8895
138 I2E 0.8895
139 RGK 0.8893
140 FCW 0.8889
141 BHS 0.8888
142 CNI 0.8888
143 DRG 0.8887
144 6MW 0.8887
145 KLS 0.8886
146 7O4 0.8883
147 VM1 0.8882
148 6DQ 0.8882
149 XCG 0.8881
150 0SY 0.8881
151 EUE 0.8880
152 ZRK 0.8878
153 HBI 0.8877
154 FY8 0.8876
155 TJM 0.8875
156 9R5 0.8872
157 CUH 0.8870
158 FF2 0.8869
159 X0U 0.8869
160 1R5 0.8869
161 S0E 0.8867
162 V1T 0.8866
163 2QV 0.8861
164 N91 0.8860
165 Q8D 0.8859
166 2D2 0.8857
167 AP6 0.8857
168 4Z9 0.8856
169 5TT 0.8855
170 ET0 0.8854
171 OTA 0.8854
172 KWV 0.8854
173 5NN 0.8853
174 D1G 0.8853
175 NPX 0.8853
176 HBO 0.8850
177 LIG 0.8849
178 4NS 0.8849
179 FHV 0.8846
180 EYY 0.8846
181 4MB 0.8846
182 7G2 0.8845
183 4G2 0.8843
184 MUX 0.8840
185 A5H 0.8838
186 6L6 0.8837
187 2J1 0.8835
188 RA7 0.8835
189 KLV 0.8835
190 Q8G 0.8834
191 3VS 0.8834
192 OLU 0.8833
193 X2M 0.8833
194 4NP 0.8832
195 B21 0.8831
196 SKF 0.8831
197 AZM 0.8831
198 SZ5 0.8830
199 DX2 0.8830
200 0LO 0.8829
201 EAE 0.8829
202 5VU 0.8827
203 9ZE 0.8827
204 9JT 0.8825
205 DHC 0.8825
206 5F5 0.8824
207 S8G 0.8824
208 15E 0.8824
209 LI7 0.8823
210 1V1 0.8821
211 LZ5 0.8820
212 EZL 0.8819
213 3F4 0.8818
214 A5Q 0.8818
215 6P3 0.8817
216 DFL 0.8817
217 795 0.8816
218 7EH 0.8814
219 30G 0.8814
220 JY2 0.8813
221 BZQ 0.8812
222 272 0.8810
223 3WL 0.8810
224 BIO 0.8808
225 7N8 0.8808
226 27K 0.8806
227 THA 0.8806
228 D26 0.8805
229 EWG 0.8804
230 VGS 0.8803
231 GOE 0.8803
232 H75 0.8802
233 DAH 0.8802
234 FQX 0.8801
235 20D 0.8801
236 LL1 0.8799
237 ZEA 0.8798
238 0NX 0.8794
239 3GX 0.8793
240 N2M 0.8792
241 T1N 0.8790
242 E6Q 0.8789
243 0FR 0.8789
244 AJ4 0.8789
245 7L4 0.8789
246 D2G 0.8789
247 LR2 0.8787
248 IQZ 0.8787
249 9XZ 0.8787
250 8D6 0.8786
251 II4 0.8786
252 5H6 0.8786
253 GJP 0.8785
254 6C5 0.8785
255 5TY 0.8781
256 0FK 0.8781
257 Q4G 0.8780
258 RDT 0.8780
259 2O8 0.8779
260 DX7 0.8778
261 X48 0.8778
262 NAL 0.8776
263 5WK 0.8776
264 Z21 0.8775
265 VC3 0.8772
266 PNP 0.8771
267 JAH 0.8771
268 18E 0.8770
269 3XR 0.8769
270 15N 0.8769
271 E3X 0.8766
272 S62 0.8766
273 96Z 0.8755
274 CX4 0.8754
275 AES 0.8753
276 EES 0.8752
277 GNY 0.8752
278 A73 0.8751
279 4FE 0.8751
280 6QT 0.8750
281 D8Q 0.8750
282 1OT 0.8749
283 25F 0.8748
284 4UM 0.8746
285 ZRL 0.8745
286 3VW 0.8745
287 AUV 0.8745
288 2UD 0.8744
289 QBP 0.8744
290 C53 0.8744
291 VUP 0.8743
292 RCV 0.8742
293 NDD 0.8741
294 68B 0.8739
295 28A 0.8738
296 FER 0.8736
297 60L 0.8735
298 AVA 0.8733
299 8NB 0.8730
300 OPA 0.8729
301 DDC 0.8729
302 AVX 0.8727
303 AXX 0.8726
304 1ZC 0.8725
305 N4E 0.8725
306 LEL 0.8723
307 C4E 0.8722
308 CUE 0.8719
309 108 0.8718
310 FC2 0.8718
311 QME 0.8718
312 KYA 0.8718
313 AH6 0.8717
314 H2B 0.8715
315 IBP 0.8715
316 NEO 0.8715
317 CUQ 0.8714
318 4BY 0.8714
319 F02 0.8712
320 HRD 0.8711
321 GNV 0.8710
322 4XF 0.8710
323 L07 0.8710
324 LC1 0.8709
325 VD9 0.8709
326 OA4 0.8709
327 DK1 0.8708
328 2K8 0.8706
329 U7E 0.8704
330 9CE 0.8704
331 JTA 0.8701
332 FYR 0.8698
333 1HP 0.8697
334 NRA 0.8695
335 TID 0.8695
336 NIF 0.8694
337 5WN 0.8694
338 LR8 0.8693
339 57D 0.8692
340 BVS 0.8689
341 Q5M 0.8688
342 36M 0.8687
343 NAG 0.8686
344 5TO 0.8686
345 6H2 0.8684
346 E1K 0.8683
347 GJG 0.8681
348 ZSP 0.8680
349 Q9T 0.8679
350 3R4 0.8678
351 6DH 0.8678
352 TIZ 0.8677
353 PQM 0.8676
354 4BX 0.8675
355 EE8 0.8675
356 KWB 0.8674
357 36Z 0.8672
358 3W8 0.8672
359 28B 0.8672
360 2QC 0.8672
361 CR4 0.8670
362 92O 0.8667
363 4AB 0.8666
364 K4V 0.8666
365 4ZF 0.8665
366 BMZ 0.8664
367 COL 0.8661
368 397 0.8661
369 A98 0.8654
370 7PJ 0.8652
371 HA6 0.8650
372 JMM 0.8649
373 HH6 0.8648
374 VFM 0.8648
375 5AD 0.8647
376 9FH 0.8647
377 774 0.8646
378 ANF 0.8645
379 DXK 0.8644
380 ZEC 0.8643
381 4FC 0.8642
382 1Q4 0.8642
383 CBE 0.8642
384 E1T 0.8641
385 6C8 0.8641
386 8YH 0.8640
387 BA5 0.8637
388 0MB 0.8636
389 EQU 0.8634
390 RVE 0.8631
391 S7D 0.8630
392 L15 0.8630
393 WLH 0.8630
394 EST 0.8630
395 AGI 0.8630
396 3JC 0.8625
397 120 0.8625
398 1Q1 0.8625
399 DT9 0.8625
400 27B 0.8622
401 BGN 0.8619
402 G2V 0.8619
403 C0W 0.8615
404 FLP 0.8612
405 SWX 0.8611
406 UN3 0.8609
407 NYJ 0.8608
408 AD6 0.8608
409 MUR 0.8607
410 MR6 0.8606
411 O9Q 0.8605
412 JF5 0.8601
413 GO8 0.8599
414 MMJ 0.8598
415 GNJ 0.8593
416 0SX 0.8589
417 6QF 0.8588
418 RDV 0.8586
419 JGY 0.8584
420 NEU 0.8582
421 B2E 0.8579
422 7KE 0.8579
423 D87 0.8578
424 LUM 0.8576
425 3QV 0.8575
426 Z25 0.8574
427 K4T 0.8574
428 6VW 0.8572
429 F18 0.8572
430 90G 0.8571
431 4L2 0.8569
432 2L1 0.8563
433 4HB 0.8562
434 EN1 0.8562
435 1BW 0.8561
436 PTB 0.8559
437 OW7 0.8552
438 XYS XYS 0.8550
439 5ER 0.8547
440 JF8 0.8542
441 SJK 0.8540
442 LO1 0.8536
443 ML2 0.8536
444 MST 0.8533
445 0NJ 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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