Receptor
PDB id Resolution Class Description Source Keywords
3E9K 1.7 Å EC: 3.7.1.3 CRYSTAL STRUCTURE OF HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPP INHIBITOR COMPLEX HOMO SAPIENS KYNURENINASE KYNURENINE-L-HYDROLASE KYNURENINE HYDROLASE PYRIDOXAL-5-prime -PHOSPHATE INHIBITOR COMPLEX 3-HYDROXY HIPPURHYDROXYHIPPURIC ACID PLP PYRIDINE NUCLEOTIDE BIOSYNTHESISPYRIDOXAL PHOSPHATE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPPURIC ACID INHIBITOR COMPL INSIGHTS INTO THE MOLECULAR BASIS OF KYNURENINASE S SPECIFICITY. J.MED.CHEM. V. 52 389 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3XH A:467;
Valid;
none;
Ki = 60 uM
195.172 C9 H9 N O4 c1cc(...
PLP A:466;
Part of Protein;
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
3E9K 1.7 Å EC: 3.7.1.3 CRYSTAL STRUCTURE OF HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPP INHIBITOR COMPLEX HOMO SAPIENS KYNURENINASE KYNURENINE-L-HYDROLASE KYNURENINE HYDROLASE PYRIDOXAL-5-prime -PHOSPHATE INHIBITOR COMPLEX 3-HYDROXY HIPPURHYDROXYHIPPURIC ACID PLP PYRIDINE NUCLEOTIDE BIOSYNTHESISPYRIDOXAL PHOSPHATE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE HOMO SAPIENS KYNURENINASE-3-HYDROXYHIPPURIC ACID INHIBITOR COMPL INSIGHTS INTO THE MOLECULAR BASIS OF KYNURENINASE S SPECIFICITY. J.MED.CHEM. V. 52 389 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3E9K Ki = 60 uM 3XH C9 H9 N O4 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3E9K Ki = 60 uM 3XH C9 H9 N O4 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3E9K Ki = 60 uM 3XH C9 H9 N O4 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3XH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3XH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3XH; Similar ligands found: 368
No: Ligand Similarity coefficient
1 S7D 0.9493
2 D8Q 0.9411
3 LVD 0.9353
4 6L6 0.9351
5 MD6 0.9336
6 EQA 0.9299
7 1HR 0.9273
8 E9S 0.9271
9 XI7 0.9238
10 I2E 0.9237
11 S8G 0.9231
12 PUE 0.9205
13 EYV 0.9171
14 GOE 0.9168
15 PRO GLY 0.9163
16 H4E 0.9156
17 ONZ 0.9145
18 QIV 0.9141
19 KYN 0.9139
20 36M 0.9138
21 6Q3 0.9126
22 0NX 0.9115
23 1PS 0.9115
24 IOP 0.9109
25 P1J 0.9107
26 G14 0.9105
27 S7G 0.9101
28 L1T 0.9095
29 6HO 0.9094
30 2FX 0.9085
31 KF5 0.9084
32 BZQ 0.9079
33 FHV 0.9070
34 HL4 0.9070
35 GO2 0.9056
36 N9J 0.9056
37 0K7 0.9055
38 BVS 0.9054
39 3VX 0.9054
40 11X 0.9049
41 GO8 0.9046
42 7PJ 0.9040
43 NK5 0.9038
44 OA1 0.9038
45 0FR 0.9037
46 FCD 0.9037
47 FER 0.9036
48 N91 0.9024
49 3D3 0.9020
50 YZM 0.9019
51 6J5 0.9018
52 ZZA 0.9014
53 L22 0.9013
54 D2G 0.9011
55 Y3L 0.9010
56 7O4 0.9010
57 795 0.9006
58 PQT 0.9001
59 RA7 0.8992
60 5VU 0.8988
61 LZ5 0.8987
62 TJM 0.8987
63 S7S 0.8983
64 6N4 0.8983
65 H35 0.8971
66 ALE 0.8969
67 D1G 0.8969
68 GXG 0.8968
69 5PV 0.8963
70 EV2 0.8955
71 C9M 0.8955
72 DHC 0.8953
73 3VW 0.8950
74 PLP 0.8950
75 92O 0.8949
76 ODK 0.8949
77 0ON 0.8946
78 54F 0.8944
79 3VQ 0.8943
80 FC2 0.8937
81 5C1 0.8930
82 27K 0.8925
83 ZHA 0.8925
84 4YZ 0.8921
85 ARP 0.8921
86 TRP 0.8920
87 JCZ 0.8919
88 MUK 0.8918
89 E1P 0.8917
90 CIY 0.8914
91 5O6 0.8912
92 TZM 0.8911
93 YE6 0.8908
94 BGT 0.8905
95 M4N 0.8905
96 D3G 0.8904
97 XCG 0.8902
98 EYJ 0.8902
99 SOJ 0.8901
100 PBN 0.8898
101 4BX 0.8897
102 8YH 0.8896
103 GZ2 0.8896
104 NFZ 0.8895
105 3N1 0.8894
106 EYY 0.8892
107 68B 0.8892
108 LJ4 0.8891
109 2JX 0.8888
110 S8P 0.8888
111 1L5 0.8887
112 KMY 0.8884
113 5ER 0.8882
114 96Z 0.8882
115 2J3 0.8881
116 HBI 0.8880
117 IAC 0.8878
118 RSV 0.8878
119 4FE 0.8878
120 0OL 0.8875
121 XRS 0.8872
122 OJD 0.8872
123 5S9 0.8871
124 QME 0.8863
125 3IP 0.8859
126 IAR 0.8857
127 VC3 0.8857
128 DBS 0.8854
129 SB9 0.8853
130 6MW 0.8852
131 CUQ 0.8852
132 M5E 0.8849
133 P80 0.8845
134 CUH 0.8843
135 JYT 0.8842
136 HXY 0.8842
137 BZM 0.8842
138 3H2 0.8840
139 ZRK 0.8840
140 0OO 0.8837
141 M83 0.8836
142 1XS 0.8834
143 ZEA 0.8834
144 22F 0.8834
145 CK2 0.8831
146 1ZC 0.8829
147 GGB 0.8828
148 FZM 0.8826
149 7MW 0.8825
150 BSA 0.8825
151 5B2 0.8822
152 ZIP 0.8822
153 DAH 0.8822
154 JMG 0.8821
155 PTB 0.8819
156 C9E 0.8818
157 6FG 0.8818
158 API 0.8818
159 S0A 0.8818
160 848 0.8816
161 4NP 0.8816
162 EXG 0.8814
163 LTN 0.8811
164 LL2 0.8809
165 FY8 0.8808
166 9JT 0.8808
167 TIA 0.8807
168 YOF 0.8806
169 BIO 0.8803
170 TMG 0.8803
171 GZV 0.8801
172 N7I 0.8800
173 SJK 0.8799
174 IOS 0.8799
175 1AJ 0.8795
176 363 0.8795
177 AX5 0.8793
178 7EH 0.8790
179 FF2 0.8789
180 CK1 0.8789
181 TYR 0.8786
182 ARG 0.8785
183 HL6 0.8784
184 9BF 0.8784
185 GJK 0.8783
186 TOH 0.8783
187 CC5 0.8781
188 D9Z 0.8778
189 PBA 0.8778
190 5WN 0.8777
191 SYE 0.8777
192 EGV 0.8776
193 ZEZ 0.8775
194 4MB 0.8775
195 5LD 0.8775
196 HSA 0.8775
197 H4B 0.8774
198 TB8 0.8770
199 22T 0.8770
200 N4E 0.8769
201 1QP 0.8768
202 HLP 0.8767
203 PNP 0.8765
204 AHN 0.8765
205 EQW 0.8765
206 S8D 0.8765
207 ZSP 0.8762
208 PLR 0.8759
209 L15 0.8758
210 47V 0.8758
211 8Y7 0.8758
212 S0D 0.8757
213 Y0V 0.8756
214 ENO 0.8753
215 JOT 0.8753
216 3C5 0.8751
217 E7S 0.8751
218 GNW 0.8750
219 4AU 0.8750
220 N1E 0.8748
221 ZEC 0.8748
222 Q5M 0.8748
223 4AB 0.8748
224 JXK 0.8744
225 B41 0.8743
226 9R5 0.8743
227 G30 0.8742
228 DTR 0.8742
229 F63 0.8739
230 6ZX 0.8738
231 H2B 0.8736
232 BHS 0.8735
233 M78 0.8734
234 5AD 0.8733
235 H75 0.8730
236 7AP 0.8730
237 M2E 0.8728
238 JGY 0.8728
239 MUX 0.8725
240 M5H 0.8721
241 ERZ 0.8719
242 SNO 0.8718
243 2GQ 0.8718
244 RNO 0.8716
245 4FP 0.8714
246 6C9 0.8714
247 2P3 0.8710
248 5GV 0.8709
249 657 0.8709
250 BB4 0.8706
251 YIP 0.8705
252 B5A 0.8702
253 ZYQ 0.8701
254 SB7 0.8700
255 LR2 0.8700
256 CIR 0.8699
257 8CC 0.8699
258 KLV 0.8698
259 4V2 0.8698
260 KLS 0.8695
261 BVA 0.8694
262 0OY 0.8694
263 5DL 0.8693
264 K4V 0.8692
265 2PK 0.8688
266 TZP 0.8687
267 RCV 0.8686
268 P93 0.8684
269 2PV 0.8681
270 KPV 0.8681
271 HX8 0.8680
272 V1T 0.8679
273 LSQ 0.8677
274 EAE 0.8676
275 F4E 0.8676
276 NPX 0.8675
277 0OK 0.8675
278 S0F 0.8675
279 LL1 0.8669
280 6C5 0.8669
281 N2M 0.8668
282 PML 0.8667
283 3IL 0.8663
284 492 0.8662
285 61M 0.8662
286 CBE 0.8662
287 28A 0.8661
288 7PS 0.8661
289 GHQ 0.8659
290 4NS 0.8659
291 STX 0.8658
292 DI9 0.8657
293 6P3 0.8656
294 9UL 0.8656
295 MIL 0.8655
296 TCA 0.8655
297 C0W 0.8655
298 OOG 0.8653
299 NAL 0.8651
300 4I8 0.8646
301 WCU 0.8644
302 ATX 0.8642
303 E6Q 0.8641
304 GVA 0.8640
305 B21 0.8634
306 833 0.8633
307 B1J 0.8632
308 DTY 0.8631
309 GXD 0.8627
310 4Z9 0.8622
311 3IB 0.8620
312 NPS 0.8618
313 55D 0.8614
314 KW7 0.8611
315 Q9T 0.8610
316 6H2 0.8610
317 JF5 0.8609
318 A5Q 0.8608
319 2D2 0.8606
320 0F3 0.8606
321 DAR 0.8604
322 1YO 0.8604
323 JAH 0.8604
324 JQ5 0.8603
325 P4T 0.8602
326 J6W 0.8599
327 HNT 0.8597
328 A7H 0.8597
329 14W 0.8596
330 PH2 0.8595
331 3QO 0.8593
332 9H2 0.8593
333 JXT 0.8593
334 SX2 0.8591
335 P7V 0.8591
336 6SD 0.8590
337 X0U 0.8590
338 N18 0.8587
339 FPL 0.8585
340 0X2 0.8584
341 PIQ 0.8582
342 MJ5 0.8581
343 BL0 0.8579
344 BGP 0.8576
345 9ZE 0.8576
346 YZ9 0.8573
347 OA4 0.8566
348 BGU 0.8565
349 PHE 0.8562
350 3ZB 0.8559
351 3TC 0.8559
352 IS2 0.8559
353 T1N 0.8557
354 4XF 0.8557
355 BQ2 0.8556
356 N2I 0.8555
357 SKF 0.8550
358 DT7 0.8546
359 3VS 0.8543
360 QBM 0.8541
361 A7N 0.8540
362 DE7 0.8540
363 FT6 0.8539
364 4FF 0.8535
365 0JD 0.8532
366 HX4 0.8523
367 A7K 0.8522
368 RVE 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E9K; Ligand: 3XH; 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: 3e9k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E9K; Ligand: 3XH; 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: 3e9k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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