Receptor
PDB id Resolution Class Description Source Keywords
5J8Q 1.7 Å EC: 2.8.1.7 CRYSTAL STRUCTURE OF THE CYSTEINE DESULFURASE SUFS OF BACILL SUBTILIS BACILLUS SUBTILIS (STRAIN 168) CYSTEINE DESULFURASE IRON SULFUR CLUSTER SUF-SYSTEM TRANS
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS CYSTEINE DES SUFS AND ITS DYNAMIC INTERACTION WITH FRATAXIN AND PROTEIN SUFU. PLOS ONE V. 11 58749 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA A:502;
Valid;
none;
submit data
89.093 C3 H7 N O2 C[C@@...
PLP A:501;
Invalid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5J8Q 1.7 Å EC: 2.8.1.7 CRYSTAL STRUCTURE OF THE CYSTEINE DESULFURASE SUFS OF BACILL SUBTILIS BACILLUS SUBTILIS (STRAIN 168) CYSTEINE DESULFURASE IRON SULFUR CLUSTER SUF-SYSTEM TRANS
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS CYSTEINE DES SUFS AND ITS DYNAMIC INTERACTION WITH FRATAXIN AND PROTEIN SUFU. PLOS ONE V. 11 58749 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6KFZ - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
2 5J8Q - ALA C3 H7 N O2 C[C@@H](C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6KFZ - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
2 5J8Q - ALA C3 H7 N O2 C[C@@H](C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6MRE - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 6O11 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
3 6O13 - CKT C11 H15 N2 O7 P S Cc1c(c(c(c....
4 6KFZ - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
5 5J8Q - ALA C3 H7 N O2 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 DAL 1 1
2 ALA 1 1
3 VAL 0.611111 0.882353
4 ALO 0.578947 0.789474
5 THR 0.578947 0.789474
6 HGY 0.5625 0.666667
7 DBB 0.526316 0.75
8 AKB 0.526316 0.75
9 ABA 0.526316 0.75
10 SKG 0.52381 0.833333
11 ILE 0.5 0.714286
12 LEU 0.5 0.681818
13 NVA 0.434783 0.652174
14 VAH 0.434783 0.6
15 FLA 0.428571 0.636364
16 C2N 0.428571 0.636364
17 CYS 0.428571 0.608696
18 DCY 0.428571 0.608696
19 HL5 0.407407 0.6
20 SKJ 0.407407 0.652174
21 I2M 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA; Similar ligands found: 342
No: Ligand Similarity coefficient
1 NHY 1.0000
2 FAH 1.0000
3 NIE 1.0000
4 F50 1.0000
5 F3V 1.0000
6 GLV 1.0000
7 GOA 1.0000
8 HVB 1.0000
9 AGU 1.0000
10 HAE 1.0000
11 61G 1.0000
12 5Y9 1.0000
13 OXD 1.0000
14 2OP 1.0000
15 LAC 1.0000
16 ALQ 1.0000
17 NIS 1.0000
18 BUO 1.0000
19 OXM 1.0000
20 HBS 1.0000
21 PYR 1.0000
22 NAK 1.0000
23 OXL 1.0000
24 PYM 1.0000
25 NMU 0.9999
26 PPI 0.9988
27 AKR 0.9988
28 MGX 0.9987
29 HBR 0.9971
30 TSZ 0.9969
31 BRP 0.9967
32 GLY 0.9954
33 ATO 0.9932
34 2A1 0.9902
35 TCV 0.9855
36 2A3 0.9849
37 TF4 0.9849
38 SER 0.9831
39 HUI 0.9743
40 DE2 0.9740
41 1AC 0.9716
42 SMB 0.9699
43 AOA 0.9696
44 HIU 0.9674
45 39J 0.9665
46 MB3 0.9650
47 03W 0.9647
48 DGY 0.9647
49 KG7 0.9633
50 3PY 0.9632
51 DXX 0.9625
52 R3W 0.9620
53 SEY 0.9620
54 ACM 0.9588
55 BUA 0.9587
56 BAL 0.9585
57 ALF 0.9585
58 TAY 0.9576
59 DMI 0.9574
60 3MT 0.9570
61 2KT 0.9570
62 BMD 0.9568
63 SAR 0.9560
64 GXV 0.9551
65 GOL 0.9551
66 4AX 0.9549
67 3OH 0.9545
68 2RA 0.9544
69 CP2 0.9543
70 3GR 0.9543
71 MLI 0.9539
72 3ZS 0.9535
73 1BP 0.9529
74 AF3 0.9525
75 PPF 0.9522
76 PXO 0.9522
77 BAQ 0.9521
78 MEU 0.9516
79 DSN 0.9510
80 HSL 0.9508
81 ACT 0.9500
82 MMZ 0.9500
83 A3B 0.9494
84 B20 0.9492
85 1MZ 0.9488
86 0PY 0.9481
87 DMG 0.9480
88 DTI 0.9480
89 9A4 0.9476
90 BNZ 0.9475
91 HOW 0.9473
92 2AI 0.9471
93 3TR 0.9471
94 2HA 0.9471
95 BUQ 0.9466
96 MR3 0.9461
97 ETF 0.9458
98 4MZ 0.9447
99 BU4 0.9446
100 AMT 0.9444
101 P1R 0.9443
102 KCS 0.9440
103 MMU 0.9440
104 6SP 0.9433
105 PHZ 0.9432
106 2MZ 0.9427
107 GBL 0.9425
108 EGD 0.9422
109 ATQ 0.9421
110 XAP 0.9418
111 HLT 0.9415
112 BEF 0.9410
113 5MP 0.9409
114 KSW 0.9404
115 BXA 0.9400
116 IVA 0.9398
117 J3K 0.9398
118 BUB 0.9386
119 NOE 0.9384
120 1CB 0.9384
121 MZY 0.9378
122 MLA 0.9370
123 JZ6 0.9364
124 IPH 0.9362
125 7EX 0.9352
126 3BB 0.9342
127 EDO 0.9341
128 78T 0.9338
129 AXO 0.9337
130 IPA 0.9329
131 PZO 0.9323
132 5KX 0.9323
133 3HR 0.9322
134 9PO 0.9314
135 2PO 0.9310
136 L60 0.9306
137 HYN 0.9306
138 SLP 0.9305
139 V1L 0.9302
140 93B 0.9300
141 MTG 0.9299
142 4AP 0.9297
143 HV2 0.9295
144 GXE 0.9291
145 TAN 0.9291
146 3HL 0.9288
147 TRI 0.9286
148 HUH 0.9286
149 A2Q 0.9283
150 MBN 0.9283
151 MLM 0.9281
152 CRD 0.9278
153 IMD 0.9275
154 LER 0.9267
155 HSW 0.9257
156 D2P 0.9256
157 C5J 0.9253
158 HRZ 0.9250
159 CNH 0.9248
160 HVK 0.9240
161 L89 0.9238
162 BYZ 0.9238
163 23W 0.9238
164 LGA 0.9236
165 DTL 0.9229
166 TB0 0.9227
167 2IM 0.9223
168 2AP 0.9221
169 76X 0.9221
170 3AP 0.9218
171 VN4 0.9217
172 24T 0.9213
173 OSM 0.9211
174 CHT 0.9203
175 AAE 0.9202
176 CEJ 0.9199
177 93Q 0.9199
178 2AF 0.9198
179 1AN 0.9197
180 VSO 0.9194
181 XIX 0.9192
182 WOT 0.9190
183 3CL 0.9187
184 CAQ 0.9186
185 8FH 0.9184
186 ES3 0.9184
187 FP2 0.9184
188 192 0.9183
189 MRY 0.9183
190 938 0.9176
191 OXE 0.9171
192 4XX 0.9171
193 PYZ 0.9166
194 SSN 0.9163
195 JZ0 0.9162
196 8LG 0.9162
197 92Z 0.9160
198 8CL 0.9146
199 HHN 0.9134
200 MZ0 0.9131
201 CXL 0.9128
202 CYH 0.9128
203 J1Z 0.9127
204 FW5 0.9124
205 MCH 0.9120
206 HAI 0.9115
207 2CH 0.9114
208 BEW 0.9110
209 TTO 0.9110
210 PRI 0.9108
211 HTS 0.9099
212 PIH 0.9093
213 YAN 0.9081
214 280 0.9062
215 HGW 0.9060
216 P2D 0.9060
217 TMZ 0.9057
218 TFB 0.9044
219 6X8 0.9040
220 ITU 0.9033
221 DCD 0.9031
222 40O 0.9030
223 285 0.9028
224 3ZQ 0.9025
225 E60 0.9023
226 DTT 0.9015
227 NVI 0.9014
228 BRJ 0.9012
229 1SP 0.9010
230 2HE 0.9010
231 FJO 0.9009
232 IQ0 0.9005
233 TMO 0.9004
234 PRS 0.9001
235 TAU 0.9000
236 4DX 0.8997
237 FPO 0.8996
238 ICN 0.8996
239 BAE 0.8996
240 FMS 0.8990
241 H3M 0.8988
242 PRO 0.8983
243 URA 0.8981
244 HSE 0.8973
245 DAB 0.8972
246 TMT 0.8972
247 9A7 0.8970
248 POA 0.8970
249 25T 0.8966
250 CYT 0.8965
251 2HP 0.8965
252 KIV 0.8964
253 ODV 0.8963
254 HCS 0.8962
255 TBU 0.8960
256 8X3 0.8959
257 CSS 0.8951
258 DCE 0.8949
259 LG3 0.8946
260 HPY 0.8940
261 TFS 0.8936
262 278 0.8930
263 8GF 0.8930
264 26D 0.8926
265 FUS 0.8921
266 03S 0.8915
267 CRS 0.8914
268 DUC 0.8911
269 FOA 0.8906
270 MSF 0.8906
271 1DH 0.8887
272 BVG 0.8886
273 MAK 0.8886
274 LG5 0.8886
275 2PA 0.8879
276 DTU 0.8871
277 ETX 0.8869
278 RCO 0.8867
279 BVF 0.8864
280 FCN 0.8861
281 PUT 0.8855
282 2EZ 0.8852
283 3CH 0.8851
284 MMQ 0.8849
285 CIG 0.8848
286 PYC 0.8843
287 2PC 0.8840
288 WO6 0.8840
289 HGQ 0.8839
290 P7I 0.8836
291 9X7 0.8835
292 JBN 0.8833
293 GB 0.8818
294 B3R 0.8817
295 T2C 0.8814
296 IDH 0.8814
297 ICC 0.8809
298 PAE 0.8808
299 BVC 0.8799
300 HVQ 0.8799
301 9XN 0.8789
302 RSF 0.8786
303 273 0.8778
304 4JN 0.8777
305 ART 0.8774
306 NCM 0.8770
307 BF4 0.8768
308 PO4 0.8763
309 M3T 0.8762
310 TP5 0.8757
311 4HS 0.8738
312 RP7 0.8738
313 1XX 0.8734
314 4H2 0.8732
315 ETM 0.8730
316 NEQ 0.8727
317 QPT 0.8725
318 BML 0.8722
319 4CH 0.8719
320 IOL 0.8717
321 284 0.8697
322 SYN 0.8694
323 PEJ 0.8690
324 2MH 0.8688
325 1DU 0.8686
326 YHO 0.8686
327 CP 0.8675
328 ECE 0.8675
329 4JU 0.8627
330 DPR 0.8626
331 282 0.8623
332 HZP 0.8612
333 WBU 0.8612
334 HQE 0.8611
335 PCR 0.8610
336 URF 0.8608
337 25R 0.8604
338 LG4 0.8600
339 PXY 0.8590
340 PLQ 0.8570
341 3SY 0.8565
342 DA1 0.8560
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5J8Q; Ligand: ALA; 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: 5j8q.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5J8Q; Ligand: ALA; 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: 5j8q.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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