Receptor
PDB id Resolution Class Description Source Keywords
6BR4 1.99 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ESCHERICHIA COLI DSBA IN COMPLEX WITH { 1-(3-THIOPHEN-2-YLPHENYL)METHANAMINE ESCHERICHIA COLI (STRAIN K12) DISULPHIDE CATALYSTS THIOL OXIDASE VIRULENCE FACTOR FOLDASOXIDOREDUCTASE
Ref.: INHIBITION OF DIVERSE DSBA ENZYMES IN MULTI-DSBA EN PATHOGENS. ANTIOXID. REDOX SIGNAL. V. 29 653 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU B:201;
B:202;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
63.546 Cu [Cu+2...
60L A:201;
 Valid;
 none;
 submit data
203.303 C12 H13 N S CNCc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PDH 1.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ECDSBA IN A COMPLEX WITH PURIFIED PYRAZ ESCHERICHIA COLI (STRAIN K12) DISULFIDE OXIDOREDUCTASE REDOX PROTEIN OXIDOREDUCTASE-INHICOMPLEX REFILX OXIDOREDUCTASE
Ref.: RAPID ELABORATION OF FRAGMENTS INTO LEADS BY X-RAY CRYSTALLOGRAPHIC SCREENING OF PARALLEL CHEMICAL LIB (REFIL X ). J.MED.CHEM. V. 63 6863 2020
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6PD7 Kd = 290 uM OAJ C21 H20 N2 O5 Cc1cc(ccc1....
2 6PBI Kd = 365 uM O6Y C20 H20 N2 O3 Cc1cc(ccc1....
3 6PVZ Kd = 341 uM OZM C17 H14 O3 c1ccc(cc1)....
4 6PLI Kd = 230 uM ONY C22 H22 N4 O3 Cc1cc(ccc1....
5 6PML Kd = 820 uM OR4 C17 H14 O4 c1ccc(cc1)....
6 6PDH Kd = 62 uM OAV C23 H24 N4 O2 CCN(CCn1cc....
7 6BR4 - 60L C12 H13 N S CNCc1cccc(....
8 4ZIJ Kd = 565 uM SFQ C13 H10 I N O4 S c1ccc(c(c1....
9 6PMF - LD9 C16 H13 N O3 c1ccc(cc1)....
10 4WF4 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
11 6WHD Kd = 490 uM KFS C16 H13 N O3 Cc1cc(ccc1....
12 4WET Kd = 444 uM WEF C21 H17 F3 N2 O4 S Cc1c(sc(n1....
13 6PGJ - OAJ C21 H20 N2 O5 Cc1cc(ccc1....
14 6PC9 Kd = 480 uM O7P C21 H21 N3 O3 Cc1cc(ccc1....
15 6POQ Kd = 2700 uM OVJ C17 H15 N O4 COc1ccc(cc....
16 6BQX - 9AG C14 H15 N O CNCc1ccc(c....
17 4WF5 Kd = 777 uM WF4 C12 H8 F3 N O2 S Cc1c(sc(n1....
18 6PG1 - O7P C21 H21 N3 O3 Cc1cc(ccc1....
19 6PIQ - OAV C23 H24 N4 O2 CCN(CCn1cc....
20 6POI Kd = 326 uM OVS C16 H12 O4 c1ccc(cc1)....
21 6PG2 - O6Y C20 H20 N2 O3 Cc1cc(ccc1....
22 6PVY Kd = 639 uM OZG C17 H14 O5 COc1cccc(c....
23 4WEY Kd = 318 uM EG6 C15 H13 F3 N2 O4 S Cc1c(sc(n1....
24 6POH Kd = 1970 uM OVG C14 H16 O4 CCCCOc1ccc....
25 4OD7 - ACE PRO TRP ALA THR CYS ASP SER NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 60L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 60L 1 1
2 3C5 0.428571 0.655172
Similar Ligands (3D)
Ligand no: 1; Ligand: 60L; Similar ligands found: 325
No: Ligand Similarity coefficient
1 D2G 0.9586
2 AVA 0.9566
3 5F8 0.9493
4 D1G 0.9478
5 V2Z 0.9459
6 VM1 0.9448
7 5F5 0.9422
8 X6W 0.9419
9 D3G 0.9418
10 LEL 0.9411
11 U7E 0.9405
12 795 0.9401
13 AED 0.9370
14 5FL 0.9366
15 0LO 0.9362
16 0NX 0.9339
17 MMJ 0.9314
18 LNN 0.9304
19 EWG 0.9285
20 R20 0.9279
21 HQJ 0.9275
22 G14 0.9257
23 492 0.9242
24 RKV 0.9239
25 7O4 0.9235
26 L5V 0.9229
27 AJG 0.9226
28 VXX 0.9224
29 6NZ 0.9217
30 1FE 0.9201
31 0F9 0.9199
32 Q4G 0.9196
33 49P 0.9189
34 A98 0.9187
35 VBC 0.9183
36 K48 0.9180
37 LFQ 0.9179
38 BVS 0.9169
39 S1D 0.9159
40 L1T 0.9159
41 AJ1 0.9159
42 OKM 0.9151
43 XDK 0.9148
44 RA7 0.9140
45 IQ5 0.9135
46 NK5 0.9125
47 8CC 0.9123
48 JSX 0.9122
49 PUE 0.9117
50 5TZ 0.9113
51 363 0.9111
52 BZE 0.9110
53 ZZA 0.9109
54 ONR 0.9107
55 6TZ 0.9105
56 L22 0.9100
57 TXW 0.9098
58 TCR 0.9090
59 AZM 0.9088
60 1ER 0.9085
61 N4E 0.9085
62 AUV 0.9084
63 IWT 0.9083
64 EV2 0.9075
65 A6W 0.9072
66 6MW 0.9068
67 463 0.9066
68 XI7 0.9054
69 MS0 0.9049
70 ODK 0.9043
71 78Y 0.9043
72 2D2 0.9042
73 0UL 0.9034
74 4FF 0.9033
75 36M 0.9031
76 Y3L 0.9028
77 KWH 0.9027
78 LL1 0.9027
79 FCD 0.9023
80 L5D 0.9022
81 KWQ 0.9018
82 SRO 0.9016
83 UN3 0.9015
84 9UL 0.9014
85 TT4 0.9009
86 GZ2 0.9009
87 YTX 0.9006
88 GF4 0.9006
89 WUB 0.9005
90 A7Q 0.9003
91 MPV 0.9003
92 6C8 0.9002
93 BPY 0.8998
94 7FF 0.8993
95 VFM 0.8993
96 2UZ 0.8992
97 4AV 0.8983
98 S7S 0.8982
99 MZM 0.8980
100 HKK 0.8970
101 P7V 0.8966
102 EV3 0.8964
103 A9B 0.8964
104 IQQ 0.8963
105 4V2 0.8961
106 B2T 0.8959
107 GOE 0.8958
108 P80 0.8957
109 8RK 0.8948
110 BZJ 0.8947
111 C8O 0.8947
112 RPN 0.8944
113 C82 0.8942
114 4I8 0.8939
115 YE6 0.8933
116 KW8 0.8933
117 CX4 0.8928
118 3CX 0.8928
119 549 0.8926
120 OW7 0.8925
121 M4N 0.8922
122 M5H 0.8919
123 8NB 0.8919
124 K4T 0.8915
125 J1K 0.8914
126 7KE 0.8913
127 L03 0.8913
128 TRP 0.8911
129 27K 0.8911
130 BQ5 0.8909
131 KMY 0.8908
132 VFG 0.8905
133 QIV 0.8904
134 3S6 0.8903
135 M1Z 0.8902
136 EUH 0.8901
137 CKA 0.8898
138 KWB 0.8898
139 2GQ 0.8894
140 92G 0.8891
141 2LW 0.8890
142 EZL 0.8887
143 YZ9 0.8887
144 4AU 0.8886
145 M3E 0.8886
146 HH6 0.8885
147 5C1 0.8884
148 XEN 0.8883
149 5TO 0.8881
150 7MW 0.8880
151 JHY 0.8880
152 2F6 0.8879
153 A5H 0.8878
154 3VQ 0.8877
155 JF5 0.8877
156 FER 0.8877
157 CIY 0.8876
158 MKN 0.8876
159 0K7 0.8872
160 7MX 0.8872
161 AMR 0.8870
162 GJK 0.8869
163 0W1 0.8868
164 36Z 0.8867
165 NGA 0.8864
166 A29 0.8863
167 94W 0.8861
168 II4 0.8860
169 S46 0.8858
170 JMG 0.8857
171 CWJ 0.8853
172 NFZ 0.8851
173 5V5 0.8848
174 D25 0.8843
175 SSY 0.8840
176 JP2 0.8840
177 GNY 0.8840
178 BP7 0.8840
179 SSC 0.8839
180 14W 0.8838
181 L98 0.8836
182 IOP 0.8836
183 JCZ 0.8835
184 8NX 0.8835
185 9X3 0.8835
186 J9N 0.8832
187 NIF 0.8831
188 X48 0.8831
189 X11 0.8831
190 JWS 0.8827
191 28A 0.8827
192 5NR 0.8826
193 NLQ 0.8820
194 HHB 0.8820
195 7FU 0.8819
196 NIR 0.8816
197 KCH 0.8813
198 GNR 0.8812
199 3SU 0.8811
200 5GT 0.8810
201 DXK 0.8809
202 1AE 0.8808
203 3IL 0.8805
204 QR2 0.8803
205 SNJ 0.8802
206 4G2 0.8797
207 FZ6 0.8796
208 3ZB 0.8796
209 4BY 0.8791
210 657 0.8787
211 6KT 0.8785
212 RCV 0.8781
213 6C5 0.8778
214 7VP 0.8778
215 5B2 0.8771
216 P4L 0.8770
217 7G2 0.8770
218 KWV 0.8767
219 D8Q 0.8764
220 L07 0.8762
221 AY4 0.8762
222 6FB 0.8761
223 7L4 0.8759
224 1A7 0.8759
225 HJH 0.8755
226 28B 0.8753
227 344 0.8751
228 EYY 0.8749
229 3GV 0.8748
230 RK4 0.8746
231 PIQ 0.8746
232 BSA 0.8746
233 HJ7 0.8745
234 FCW 0.8744
235 LSQ 0.8743
236 1XS 0.8738
237 3EB 0.8737
238 9XZ 0.8737
239 5E5 0.8737
240 4XF 0.8736
241 J38 0.8735
242 47V 0.8732
243 5H6 0.8731
244 F40 0.8728
245 28S 0.8728
246 3DE 0.8728
247 2JX 0.8724
248 LRW 0.8721
249 DVQ 0.8720
250 KLE 0.8717
251 KM2 0.8717
252 1AJ 0.8715
253 M78 0.8709
254 AZY 0.8709
255 CK2 0.8708
256 BGU 0.8704
257 EY7 0.8701
258 2GE 0.8701
259 2J3 0.8700
260 ENO 0.8700
261 BIK 0.8699
262 EYM 0.8698
263 77X 0.8695
264 428 0.8694
265 6FG 0.8693
266 6DQ 0.8693
267 N1E 0.8692
268 I2E 0.8691
269 3QV 0.8690
270 K97 0.8690
271 HRM 0.8689
272 EYJ 0.8687
273 PRL 0.8686
274 ALE 0.8686
275 SQV 0.8685
276 6DH 0.8684
277 FZ0 0.8684
278 ET0 0.8677
279 MUR 0.8675
280 TJM 0.8674
281 TU0 0.8670
282 9KZ 0.8665
283 NDG 0.8665
284 PQT 0.8663
285 HX4 0.8660
286 6C9 0.8660
287 4BL 0.8660
288 DBE 0.8657
289 CFA 0.8656
290 BQ2 0.8652
291 JGY 0.8651
292 UNJ 0.8648
293 C0W 0.8640
294 JG8 0.8638
295 2GD 0.8636
296 W81 0.8636
297 S7G 0.8635
298 T2D 0.8634
299 AES 0.8630
300 EYA 0.8624
301 S60 0.8623
302 P83 0.8615
303 M83 0.8608
304 KNA 0.8606
305 5OO 0.8605
306 K7H 0.8603
307 5RP 0.8596
308 HNT 0.8586
309 ALA PHE 0.8585
310 6C4 0.8584
311 IN2 0.8583
312 MRU 0.8583
313 K3D 0.8579
314 90G 0.8568
315 LIG 0.8567
316 ALA DGL 0.8559
317 S0J 0.8551
318 S62 0.8549
319 1V4 0.8548
320 EGV 0.8545
321 ING 0.8542
322 ALA GLU 0.8538
323 SU9 0.8535
324 RI2 0.8532
325 MST 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PDH; Ligand: OAV; 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: 6pdh.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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