Receptor
PDB id Resolution Class Description Source Keywords
2JAI 2.3 Å EC: 3.5.3.18 DDAH1 COMPLEXED WITH CITRULLINE HOMO SAPIENS DDAH HYDROLASE NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: DISRUPTION OF METHYLARGININE METABOLISM IMPAIRS VAS HOMEOSTASIS. NAT. MED. V. 13 198 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIR A:1281;
Valid;
none;
submit data
175.186 C6 H13 N3 O3 C(C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JAJ 2 Å EC: 3.5.3.18 DDAH1 COMPLEXED WITH L-257 HOMO SAPIENS DDAH HYDROLASE NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: DISRUPTION OF METHYLARGININE METABOLISM IMPAIRS VAS HOMEOSTASIS. NAT. MED. V. 13 198 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CIR; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 CIR 1 1
2 ARG 0.735294 0.763158
3 DAR 0.735294 0.763158
4 ILO 0.631579 0.675
5 NMM 0.6 0.725
6 VUR 0.6 0.7
7 4JK 0.6 0.725
8 ONH 0.6 0.619048
9 HAR 0.6 0.681818
10 WT2 0.585366 0.783784
11 3AR 0.571429 0.690476
12 DA2 0.571429 0.617021
13 PAO 0.571429 0.615385
14 2MR 0.55814 0.707317
15 2YH 0.55814 0.810811
16 3KJ 0.55814 0.6
17 VIO 0.55814 0.627907
18 1KJ 0.545455 0.652174
19 JM2 0.545455 0.636364
20 AAR 0.540541 0.675
21 2YJ 0.533333 0.769231
22 RPI 0.533333 0.627451
23 API 0.53125 0.685714
24 LN6 0.521739 0.627907
25 ALY 0.512195 0.74359
26 HRG 0.512195 0.763158
27 JM7 0.510638 0.636364
28 JM8 0.510204 0.622222
29 AS1 0.5 0.738095
30 2KJ 0.5 0.638298
31 D20 0.5 0.652174
32 OLN 0.488372 0.894737
33 ORN 0.485714 0.735294
34 JM4 0.48 0.608696
35 JM6 0.48 0.608696
36 MLZ 0.475 0.634146
37 JM5 0.470588 0.622222
38 UN1 0.459459 0.638889
39 11C 0.459459 0.638889
40 DLY 0.459459 0.714286
41 LYS 0.447368 0.694444
42 DHH 0.447368 0.621622
43 0TF 0.4375 0.769231
44 9YT 0.435897 0.7
45 NPI 0.435897 0.621622
46 LBY 0.428571 0.688889
47 2YG 0.428571 0.769231
48 6CL 0.425 0.666667
49 5CT 0.416667 0.658537
50 HSE 0.411765 0.605263
51 DAB 0.411765 0.666667
52 HCS 0.4 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: CIR; Similar ligands found: 336
No: Ligand Similarity coefficient
1 TRP 1.0000
2 MLY 0.9957
3 IAR 0.9772
4 GGB 0.9732
5 6HN 0.9628
6 26P 0.9620
7 M3L 0.9583
8 EXY 0.9578
9 JX7 0.9556
10 EGV 0.9504
11 ZZU 0.9478
12 PML 0.9450
13 M3P 0.9445
14 AHL 0.9437
15 GVA 0.9399
16 ABH 0.9394
17 FB6 0.9385
18 M1T 0.9370
19 E8U 0.9364
20 NOT 0.9352
21 LPB 0.9326
22 S2C 0.9325
23 NNH 0.9314
24 ENW 0.9284
25 4TB 0.9282
26 L06 0.9275
27 TEG 0.9253
28 4DI 0.9233
29 HC4 0.9221
30 2OR 0.9211
31 DHC 0.9208
32 LYN 0.9207
33 2NP 0.9204
34 2FM 0.9187
35 DDW 0.9181
36 XI7 0.9176
37 OCA 0.9165
38 64Z 0.9154
39 MF3 0.9153
40 KNA 0.9142
41 LPA 0.9135
42 FXY 0.9132
43 ENV 0.9127
44 6C4 0.9115
45 OJD 0.9115
46 XRX 0.9107
47 SB7 0.9107
48 SLZ 0.9106
49 P81 0.9098
50 OOG 0.9098
51 011 0.9082
52 ENO 0.9080
53 Z70 0.9075
54 5AB 0.9075
55 HCI 0.9069
56 DXG 0.9062
57 1HS 0.9061
58 HPP 0.9061
59 RGP 0.9056
60 0L1 0.9054
61 58X 0.9051
62 GB5 0.9049
63 AZM 0.9044
64 F90 0.9044
65 LUQ 0.9042
66 HGA 0.9040
67 7XA 0.9038
68 NFZ 0.9038
69 O45 0.9037
70 1PS 0.9035
71 6FG 0.9034
72 J9Y 0.9033
73 EYV 0.9029
74 KAP 0.9026
75 DLT 0.9024
76 4FE 0.9022
77 2JJ 0.9019
78 DDK 0.9015
79 G14 0.9015
80 AOY 0.9007
81 HIS 0.9007
82 IJ6 0.9004
83 PBA 0.8997
84 F98 0.8996
85 CLT 0.8995
86 DKA 0.8995
87 PAU 0.8992
88 7OD 0.8990
89 N8C 0.8986
90 6XA 0.8979
91 DNN 0.8977
92 ODI 0.8976
93 KPC 0.8973
94 4ZD 0.8971
95 G3M 0.8970
96 AHN 0.8968
97 9J6 0.8967
98 TCA 0.8965
99 XOG 0.8964
100 5KJ 0.8964
101 7BC 0.8962
102 DIR 0.8958
103 OC9 0.8957
104 A51 0.8951
105 TZM 0.8949
106 FER 0.8943
107 LZ5 0.8942
108 IVL 0.8940
109 GLY GLY GLY 0.8940
110 TZP 0.8939
111 PBN 0.8938
112 P93 0.8937
113 37E 0.8931
114 GRQ 0.8928
115 ODK 0.8926
116 CXP 0.8925
117 PA5 0.8923
118 Q06 0.8920
119 11X 0.8919
120 GGG 0.8918
121 6MW 0.8917
122 PMV 0.8915
123 TB8 0.8913
124 5OY 0.8910
125 E79 0.8910
126 PRO GLY 0.8910
127 KDG 0.8908
128 M5P 0.8908
129 6C8 0.8907
130 QH3 0.8907
131 B3U 0.8903
132 492 0.8902
133 R10 0.8902
134 BCH 0.8901
135 8SZ 0.8901
136 3YP 0.8899
137 LXP 0.8898
138 5LD 0.8897
139 5PV 0.8896
140 6C9 0.8896
141 5DL 0.8895
142 CUW 0.8892
143 P80 0.8889
144 7C3 0.8888
145 MHN 0.8888
146 DZA 0.8888
147 5DS 0.8887
148 7UC 0.8886
149 DEZ 0.8882
150 TYR 0.8880
151 HIC 0.8876
152 3H2 0.8876
153 7O4 0.8873
154 2J3 0.8870
155 3GZ 0.8869
156 HPL 0.8869
157 FOM 0.8869
158 GLR 0.8869
159 5SP 0.8865
160 EYJ 0.8864
161 SPD 0.8859
162 6C5 0.8857
163 5TO 0.8856
164 QFJ 0.8854
165 4TP 0.8853
166 ATX 0.8851
167 AKG 0.8851
168 I2E 0.8849
169 BHU 0.8847
170 3PG 0.8845
171 3QO 0.8845
172 D5X 0.8843
173 FHV 0.8843
174 TPM 0.8841
175 DTY 0.8841
176 S8V 0.8839
177 NSD 0.8838
178 KLS 0.8838
179 YIE 0.8837
180 XRS 0.8836
181 LVD 0.8833
182 IPE 0.8833
183 NMH 0.8829
184 OYA 0.8828
185 DXP 0.8823
186 SEP 0.8822
187 7MW 0.8820
188 6J5 0.8820
189 PHE 0.8809
190 3OL 0.8809
191 D4G 0.8806
192 PPY 0.8802
193 XIZ 0.8801
194 M6H 0.8801
195 IP8 0.8800
196 HLP 0.8799
197 SSB 0.8796
198 GAE 0.8795
199 DPN 0.8793
200 N6C 0.8791
201 HPN 0.8790
202 1X4 0.8790
203 4BX 0.8790
204 3VQ 0.8787
205 J0Z 0.8787
206 DAH 0.8786
207 AT3 0.8785
208 R5P 0.8785
209 DER 0.8784
210 0NX 0.8782
211 9GB 0.8781
212 3CX 0.8779
213 HL4 0.8779
214 68B 0.8779
215 KPV 0.8774
216 9VQ 0.8774
217 LL2 0.8768
218 NWH 0.8766
219 YIP 0.8762
220 CHH 0.8760
221 GLN 0.8759
222 AG2 0.8759
223 FUD 0.8758
224 HJD 0.8756
225 KQY 0.8755
226 HFA 0.8755
227 GO2 0.8754
228 SB9 0.8753
229 A5P 0.8752
230 Q9Z 0.8750
231 XCG 0.8750
232 ACA 0.8748
233 JZA 0.8745
234 MVH 0.8744
235 GCO 0.8743
236 N9J 0.8742
237 GPJ 0.8742
238 S0W 0.8741
239 NFA 0.8737
240 TIH 0.8734
241 848 0.8732
242 6Q3 0.8725
243 E4P 0.8725
244 RLG 0.8723
245 SZ7 0.8721
246 QBM 0.8720
247 3IP 0.8720
248 RA7 0.8720
249 F6R 0.8719
250 8CV 0.8714
251 LGT 0.8711
252 1L5 0.8710
253 RES 0.8710
254 GLO 0.8708
255 GJK 0.8707
256 PAN 0.8705
257 GZ2 0.8702
258 650 0.8701
259 TOH 0.8700
260 3XH 0.8699
261 NF3 0.8699
262 VFG 0.8696
263 37Z 0.8695
264 EOU 0.8691
265 PC 0.8690
266 DHM 0.8686
267 TYC 0.8686
268 BL0 0.8685
269 SSC 0.8684
270 SHV 0.8682
271 H35 0.8682
272 6ZX 0.8681
273 HSA 0.8680
274 FK8 0.8678
275 TX4 0.8676
276 DX5 0.8672
277 SNR 0.8670
278 G3P 0.8670
279 1H1 0.8669
280 S2P 0.8669
281 HE8 0.8669
282 EN1 0.8663
283 CIY 0.8661
284 JF5 0.8658
285 RP5 0.8658
286 GPF 0.8655
287 3PO 0.8653
288 47V 0.8652
289 PO6 0.8650
290 CCU 0.8648
291 STX 0.8648
292 MES 0.8648
293 R2P 0.8646
294 HG3 0.8645
295 GNW 0.8641
296 JPQ 0.8641
297 HPO 0.8639
298 9C2 0.8636
299 YOF 0.8634
300 RP3 0.8634
301 HSX 0.8630
302 5XA 0.8629
303 EFF 0.8627
304 J4K 0.8625
305 PFF 0.8622
306 C82 0.8618
307 6HO 0.8614
308 SOJ 0.8612
309 SNO 0.8612
310 4CF 0.8611
311 3CR 0.8609
312 2UZ 0.8606
313 ZIP 0.8606
314 DGL 0.8603
315 L14 0.8600
316 S8G 0.8600
317 FZM 0.8591
318 ABF 0.8591
319 Z13 0.8591
320 T03 0.8588
321 4FP 0.8586
322 ALA ALA 0.8584
323 K6V 0.8580
324 N7I 0.8579
325 S7D 0.8579
326 G3H 0.8576
327 13P 0.8576
328 BSA 0.8576
329 S0F 0.8572
330 4XF 0.8571
331 IPR 0.8567
332 GUA 0.8557
333 OHJ 0.8547
334 55D 0.8529
335 GP9 0.8526
336 9ON 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JAJ; Ligand: D20; 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: 2jaj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JAJ; Ligand: D20; 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: 2jaj.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback