Receptor
PDB id Resolution Class Description Source Keywords
2NM2 1.7 Å EC: 4.1.2.25 CRYSTAL STRUCTURE OF DIHYDRONEOPTERIN ALDOLASE FROM S. AUREU COMPLEX WITH (1S,2R)-NEOPTERIN AT 1.50 ANGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS DIHYDRONEOPTERIN ALDOLASE DHNA SUBSTRATE COMPLEX MONAPTERNEOPTERIN 7 8-DIHYDRONEOPTERIN DRUG DESIGN LYASE
Ref.: STRUCTURAL BASIS FOR THE ALDOLASE AND EPIMERASE ACT OF STAPHYLOCOCCUS AUREUS DIHYDRONEOPTERIN ALDOLASE. J.MOL.BIOL. V. 368 161 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NEU A:122;
B:222;
C:322;
D:422;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
253.215 C9 H11 N5 O4 c1c(n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RSD 2.5 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5- D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL-PHENYLSULFANYL)-BENB ENZAMIDE STAPHYLOCOCCUS AUREUS DHNA 78-DIHYDRONEOPTERIN ALDOLASE 3-(5-AMINO-7-HYDROXY-[13]TRIAZOLO[45-D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL- PHENYLSULFANYL)-BENZYL]-BENZAMIDE LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
2 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
3 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
4 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
5 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
6 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
7 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
8 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
9 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NEU; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 NEU 1 1
2 NEO 1 1
3 MPU 1 1
4 BIO 0.701754 0.830508
5 HHR 0.533333 0.830508
6 HHS 0.47619 0.766667
7 PMM 0.434783 0.724638
8 HH2 0.410959 0.753623
Similar Ligands (3D)
Ligand no: 1; Ligand: NEU; Similar ligands found: 457
No: Ligand Similarity coefficient
1 BHS 0.9729
2 ZSP 0.9718
3 H4B 0.9706
4 7AP 0.9701
5 H2B 0.9678
6 HBI 0.9657
7 4AB 0.9571
8 0J2 0.9528
9 DX2 0.9499
10 0J5 0.9498
11 0J4 0.9485
12 NPS 0.9442
13 7PJ 0.9384
14 AP6 0.9374
15 GEN 0.9359
16 5AD 0.9358
17 8Y7 0.9345
18 Z25 0.9339
19 0HY 0.9326
20 CHQ 0.9326
21 2WU 0.9289
22 NPX 0.9280
23 T1N 0.9276
24 BGU 0.9265
25 B52 0.9254
26 UAY 0.9254
27 1V4 0.9243
28 OA4 0.9242
29 7PS 0.9241
30 0OK 0.9239
31 B61 0.9238
32 CC5 0.9237
33 Z17 0.9231
34 YZ9 0.9229
35 3SU 0.9224
36 IXG 0.9219
37 5V7 0.9218
38 KF5 0.9213
39 0SY 0.9212
40 S98 0.9198
41 RSV 0.9184
42 R4E 0.9183
43 4NR 0.9180
44 M78 0.9175
45 LUM 0.9168
46 TRP 0.9152
47 2L2 0.9143
48 OLU 0.9132
49 D64 0.9130
50 ZRK 0.9127
51 WV7 0.9118
52 ZHA 0.9114
53 HH6 0.9112
54 5VU 0.9111
55 TYP 0.9110
56 GW3 0.9105
57 FNT 0.9105
58 CTE 0.9102
59 1DR 0.9100
60 14Z 0.9099
61 4CN 0.9099
62 92O 0.9094
63 20D 0.9092
64 DFL 0.9090
65 F40 0.9085
66 9KZ 0.9082
67 FF2 0.9079
68 3F4 0.9079
69 39Z 0.9078
70 AC2 0.9074
71 2K8 0.9071
72 H4B NO 0.9071
73 1V1 0.9070
74 2QU 0.9066
75 SZ5 0.9065
76 2JX 0.9064
77 W23 0.9063
78 EQU 0.9057
79 EST 0.9055
80 MDR 0.9053
81 PRL 0.9052
82 96Z 0.9050
83 NAL 0.9049
84 CX6 0.9049
85 3L1 0.9048
86 0UL 0.9046
87 SJK 0.9038
88 1Q4 0.9032
89 DX6 0.9032
90 HFT 0.9030
91 WG8 0.9029
92 WLH 0.9028
93 THM 0.9021
94 E1K 0.9020
95 BXS 0.9014
96 RGK 0.9014
97 5F1 0.9013
98 DBS 0.9013
99 GNG 0.9010
100 K7H 0.9009
101 25F 0.9008
102 UN9 0.9007
103 5E5 0.9005
104 EUE 0.9002
105 XTS 0.8996
106 6FB 0.8996
107 GA2 0.8995
108 KLV 0.8989
109 3D1 0.8989
110 8OX 0.8985
111 A73 0.8985
112 YE6 0.8983
113 0DF 0.8983
114 AQN 0.8982
115 8HG 0.8977
116 X04 0.8976
117 5ER 0.8969
118 S0D 0.8968
119 JVD 0.8965
120 X0T 0.8964
121 D9Z 0.8964
122 X2M 0.8963
123 A5Q 0.8962
124 FMB 0.8962
125 FMC 0.8961
126 ITE 0.8959
127 3AD 0.8957
128 JRO 0.8956
129 5XL 0.8955
130 5WS 0.8954
131 LFN 0.8954
132 FT6 0.8952
133 22T 0.8952
134 S60 0.8950
135 ETV 0.8948
136 ADN 0.8946
137 CDY 0.8945
138 YE7 0.8943
139 PH2 0.8943
140 3N1 0.8936
141 AMR 0.8936
142 ZYQ 0.8934
143 M77 0.8933
144 B5A 0.8933
145 GZV 0.8932
146 2QV 0.8929
147 EYY 0.8928
148 7EH 0.8928
149 5XK 0.8925
150 SYE 0.8925
151 TBN 0.8924
152 QIV 0.8922
153 0FR 0.8920
154 DE7 0.8918
155 M9K 0.8918
156 FY8 0.8917
157 4L2 0.8916
158 N1E 0.8913
159 159 0.8912
160 J3Z 0.8909
161 CL9 0.8908
162 HRM 0.8908
163 VUP 0.8907
164 NRA 0.8907
165 5XM 0.8907
166 C0V 0.8905
167 PLP 0.8905
168 5WT 0.8903
169 2J1 0.8902
170 ZEC 0.8902
171 GO8 0.8902
172 2FD 0.8900
173 8DA 0.8898
174 833 0.8898
175 1FE 0.8896
176 17M 0.8896
177 1QV 0.8895
178 KMY 0.8892
179 XIF XYP 0.8890
180 PMP 0.8887
181 0LA 0.8887
182 657 0.8884
183 0NJ 0.8883
184 RAB 0.8882
185 9BF 0.8881
186 B56 0.8880
187 JF8 0.8876
188 XYS XYP 0.8876
189 RKY 0.8876
190 EUH 0.8875
191 H0V 0.8874
192 1EB 0.8874
193 HA6 0.8873
194 LTN 0.8871
195 5I5 0.8870
196 JY2 0.8869
197 HRD 0.8868
198 CG 0.8868
199 FM1 0.8867
200 XYP XIF 0.8866
201 5B2 0.8866
202 MUX 0.8865
203 B2E 0.8865
204 7MX 0.8864
205 RVE 0.8862
206 GNR 0.8862
207 0DN 0.8861
208 KU1 0.8859
209 IMH 0.8859
210 M1D 0.8859
211 WS6 0.8858
212 G30 0.8858
213 WS7 0.8856
214 1SF 0.8855
215 5WN 0.8854
216 MFR 0.8853
217 GJW 0.8850
218 G6P 0.8850
219 4HG 0.8848
220 5SJ 0.8847
221 LOT 0.8845
222 F5C 0.8844
223 DIH 0.8842
224 GMP 0.8838
225 5WK 0.8837
226 6MD 0.8837
227 TMC 0.8830
228 HPR 0.8824
229 PRH 0.8824
230 SCE 0.8821
231 N2M 0.8821
232 MQU 0.8820
233 2UD 0.8819
234 NOS 0.8818
235 NIY 0.8817
236 EVO 0.8816
237 2AX 0.8813
238 1HR 0.8812
239 2FX 0.8812
240 BHM 0.8807
241 ZEA 0.8807
242 4UM 0.8805
243 IOP 0.8801
244 MUR 0.8800
245 1AJ 0.8797
246 IMG 0.8797
247 2L1 0.8796
248 2P3 0.8795
249 9DI 0.8794
250 SG2 0.8793
251 WDW 0.8792
252 D1G 0.8792
253 1BW 0.8792
254 1DA 0.8791
255 GI2 0.8791
256 EZL 0.8791
257 J1K 0.8790
258 JFS 0.8790
259 E9S 0.8790
260 DTE 0.8789
261 4Z1 0.8789
262 78U 0.8789
263 7FU 0.8788
264 3TC 0.8787
265 ZW2 0.8787
266 MTP 0.8787
267 5N5 0.8784
268 KYN 0.8783
269 ITW 0.8782
270 1OT 0.8782
271 5M2 0.8780
272 A 0.8780
273 XYA 0.8778
274 ADL 0.8778
275 AD3 0.8777
276 XYS XYS 0.8777
277 78P 0.8774
278 5S9 0.8774
279 JY4 0.8773
280 PE2 0.8773
281 51P 0.8773
282 6L6 0.8772
283 I2E 0.8770
284 4Z9 0.8766
285 856 0.8766
286 M6P 0.8765
287 5FD 0.8763
288 RDT 0.8762
289 LI7 0.8762
290 D87 0.8762
291 NAR 0.8762
292 3IL 0.8755
293 HNT 0.8755
294 BG6 0.8754
295 B0K 0.8754
296 GXG 0.8754
297 7D7 0.8753
298 ZEZ 0.8752
299 BC3 0.8751
300 3AK 0.8750
301 NPA 0.8749
302 AVX 0.8747
303 4R1 0.8745
304 DTR 0.8743
305 EMO 0.8741
306 ARJ 0.8741
307 XG1 0.8741
308 3N0 0.8739
309 5C1 0.8737
310 ESJ 0.8735
311 L3L 0.8735
312 CX5 0.8734
313 MN QAY 0.8734
314 A4D 0.8733
315 AWE 0.8730
316 GI4 0.8730
317 4EU 0.8730
318 C09 0.8729
319 JO5 0.8728
320 EEK 0.8727
321 IL5 0.8726
322 NOC 0.8725
323 NK5 0.8724
324 UA2 0.8724
325 BGN 0.8722
326 JPB 0.8722
327 ZIQ 0.8718
328 ZYV 0.8717
329 2FA 0.8717
330 QNM 0.8714
331 9FG 0.8712
332 A8D 0.8712
333 NPL 0.8712
334 EAE 0.8711
335 5TY 0.8710
336 LTT 0.8708
337 7A9 0.8705
338 27K 0.8705
339 MQR 0.8703
340 1ZC 0.8703
341 PIC 0.8702
342 3Y7 0.8702
343 A05 0.8701
344 JOV 0.8701
345 JYK 0.8699
346 YF3 0.8699
347 3BH 0.8699
348 092 0.8698
349 MTA 0.8697
350 SKF 0.8697
351 8EQ 0.8695
352 DT7 0.8695
353 AHU 0.8694
354 LWA 0.8693
355 JA5 0.8692
356 FM2 0.8690
357 GVI 0.8688
358 28A 0.8688
359 BDI 0.8687
360 ASE 0.8684
361 GLP 0.8684
362 MQG 0.8682
363 26A 0.8681
364 H52 0.8680
365 OA1 0.8680
366 V13 0.8680
367 4YE 0.8679
368 MTH 0.8675
369 K8Y 0.8674
370 TQ4 0.8674
371 PLR 0.8673
372 88R 0.8673
373 ZYW 0.8672
374 6ZW 0.8671
375 F91 0.8669
376 BBY 0.8667
377 L03 0.8667
378 BNX 0.8666
379 K74 0.8666
380 SNV 0.8666
381 JHY 0.8665
382 STV 0.8665
383 HWH 0.8664
384 2KU 0.8664
385 5JT 0.8663
386 D1Y 0.8662
387 XYP XDN 0.8660
388 JTA 0.8660
389 MPP 0.8658
390 3D3 0.8656
391 8RK 0.8654
392 MTM 0.8654
393 PZ8 0.8651
394 D80 0.8650
395 ANC 0.8649
396 XDN XYP 0.8647
397 D8Q 0.8642
398 QUB 0.8642
399 FTU 0.8641
400 5UD 0.8641
401 6QF 0.8637
402 Q5M 0.8636
403 NWW 0.8634
404 DNQ 0.8633
405 ET0 0.8632
406 1Q1 0.8629
407 JXT 0.8626
408 EB5 0.8625
409 6CR 0.8625
410 KWV 0.8624
411 DCF 0.8621
412 S7G 0.8619
413 5ID 0.8618
414 JA3 0.8618
415 S0A 0.8617
416 JF2 0.8616
417 ZIP 0.8612
418 WA2 0.8609
419 THU 0.8606
420 6BC 0.8605
421 109 0.8605
422 14N 0.8604
423 BQ2 0.8604
424 EXL 0.8603
425 GXD 0.8603
426 3JN 0.8601
427 344 0.8598
428 M01 0.8597
429 B2L 0.8596
430 PUR 0.8594
431 64F 0.8591
432 4JV 0.8589
433 MUK 0.8589
434 3WF 0.8585
435 K3D 0.8584
436 J38 0.8582
437 ZYC 0.8580
438 CMP 0.8580
439 5F7 0.8580
440 KWB 0.8578
441 28B 0.8578
442 Q9T 0.8577
443 GI1 0.8571
444 1A5 0.8564
445 BVS 0.8563
446 ALE 0.8561
447 M4N 0.8558
448 IS2 0.8557
449 AH9 0.8554
450 5TT 0.8552
451 AH6 0.8548
452 A6P 0.8547
453 NXB 0.8542
454 C9M 0.8539
455 RFZ 0.8529
456 XYP XYS 0.8525
457 3VQ 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
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