Receptor
PDB id Resolution Class Description Source Keywords
2NM3 1.68 Å EC: 4.1.2.25 CRYSTAL STRUCTURE OF DIHYDRONEOPTERIN ALDOLASE FROM S. AUREU COMPLEX WITH (1S,2S)-MONAPTERIN AT 1.68 ANGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS DIHYDRONEOPTERIN ALDOLASE DHNA SUBSTRATE COMPLEX MONAPTERNEOPTERIN 78-DIHYDROMONAPTERIN 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
ACT A:125;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MPU A:131;
Valid;
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: MPU; 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: MPU; Similar ligands found: 268
No: Ligand Similarity coefficient
1 7AP 0.9793
2 ZSP 0.9699
3 H4B 0.9623
4 HBI 0.9566
5 H2B 0.9559
6 BHS 0.9554
7 4AB 0.9494
8 0J4 0.9442
9 0J5 0.9419
10 7PJ 0.9393
11 0J2 0.9392
12 7PS 0.9391
13 Z25 0.9387
14 NPS 0.9370
15 CC5 0.9335
16 8Y7 0.9333
17 AP6 0.9329
18 B61 0.9317
19 CHQ 0.9278
20 5AD 0.9271
21 2WU 0.9261
22 IXG 0.9253
23 NPX 0.9245
24 S98 0.9230
25 T1N 0.9225
26 0HY 0.9213
27 92O 0.9208
28 YZ9 0.9198
29 B52 0.9175
30 DX6 0.9156
31 AC2 0.9144
32 KF5 0.9120
33 BGU 0.9117
34 9KZ 0.9103
35 CTE 0.9093
36 NOS 0.9090
37 Z17 0.9087
38 W23 0.9084
39 3SU 0.9080
40 WV7 0.9078
41 3D1 0.9067
42 NAL 0.9065
43 UAY 0.9063
44 MDR 0.9063
45 2K8 0.9059
46 3L1 0.9057
47 PE2 0.9056
48 DTE 0.9049
49 X0T 0.9041
50 DBS 0.9040
51 9BF 0.9031
52 TRP 0.9029
53 ADN 0.9024
54 EUE 0.9023
55 EYY 0.9016
56 FT6 0.9011
57 5VU 0.9009
58 1Q4 0.9006
59 5I5 0.9006
60 GA2 0.9003
61 K7H 0.9001
62 96Z 0.9000
63 14Z 0.8998
64 8DA 0.8996
65 QMR 0.8976
66 7D7 0.8971
67 GW3 0.8970
68 PH2 0.8969
69 EUH 0.8965
70 ETV 0.8964
71 2L2 0.8960
72 THM 0.8959
73 H4B NO 0.8950
74 3AD 0.8940
75 SYE 0.8939
76 5F1 0.8933
77 PLP 0.8932
78 2FD 0.8930
79 A 0.8929
80 0LA 0.8927
81 G6P 0.8927
82 FMB 0.8926
83 6MD 0.8925
84 CG 0.8922
85 EAE 0.8921
86 FCW 0.8919
87 CDY 0.8917
88 CL9 0.8913
89 657 0.8912
90 8HG 0.8910
91 N18 0.8907
92 3N1 0.8904
93 5SJ 0.8903
94 0GA 0.8902
95 GNG 0.8900
96 M9K 0.8898
97 GMP 0.8896
98 GO8 0.8895
99 22T 0.8894
100 TBN 0.8892
101 SG2 0.8890
102 FY8 0.8888
103 WG8 0.8881
104 X04 0.8878
105 1ZC 0.8875
106 4OG 0.8874
107 R4E 0.8874
108 Q8G 0.8869
109 WS7 0.8867
110 535 0.8866
111 8OX 0.8866
112 FMC 0.8865
113 MPP 0.8865
114 B5A 0.8862
115 APS 0.8862
116 WS6 0.8859
117 S60 0.8857
118 MUR 0.8855
119 XYA 0.8851
120 3IL 0.8851
121 G30 0.8849
122 4Z9 0.8841
123 GZV 0.8835
124 DTR 0.8835
125 FNT 0.8835
126 EST 0.8833
127 XYS XYS 0.8828
128 5WS 0.8826
129 5WK 0.8825
130 IMH 0.8824
131 XYP XIF 0.8824
132 5MD 0.8823
133 DE7 0.8823
134 5N5 0.8822
135 RVE 0.8822
136 X2M 0.8816
137 Q8D 0.8816
138 0DN 0.8815
139 SCE 0.8813
140 EVO 0.8811
141 PMP 0.8810
142 N2M 0.8810
143 IOP 0.8808
144 A4D 0.8805
145 NPA 0.8805
146 SJK 0.8804
147 AD3 0.8803
148 LP8 0.8802
149 M77 0.8801
150 5XK 0.8799
151 2FX 0.8793
152 4R1 0.8790
153 H52 0.8790
154 GL6 0.8786
155 ZEC 0.8786
156 HA6 0.8785
157 5ER 0.8784
158 RDT 0.8784
159 JA3 0.8783
160 H0V 0.8782
161 5FD 0.8781
162 V13 0.8778
163 ARP 0.8777
164 XIF XYP 0.8777
165 LTN 0.8776
166 5XL 0.8776
167 3Y7 0.8774
168 5NB 0.8771
169 MP5 0.8771
170 MCY 0.8770
171 RKY 0.8769
172 14N 0.8769
173 26A 0.8767
174 856 0.8767
175 B56 0.8767
176 BG6 0.8763
177 PYU 0.8759
178 9DI 0.8759
179 1KX 0.8758
180 FM1 0.8758
181 B86 0.8757
182 1DA 0.8754
183 FTU 0.8753
184 6HP 0.8753
185 ID2 0.8752
186 6CR 0.8751
187 UA2 0.8750
188 RAB 0.8748
189 3DT 0.8742
190 GJW 0.8741
191 2L1 0.8741
192 2FA 0.8740
193 MUX 0.8738
194 5M2 0.8738
195 NOC 0.8738
196 ARJ 0.8738
197 DCF 0.8735
198 IL5 0.8733
199 QME 0.8732
200 SKF 0.8732
201 MTP 0.8732
202 Q9P 0.8731
203 FM2 0.8730
204 PIC 0.8729
205 HNT 0.8728
206 E1N 0.8726
207 69K 0.8725
208 5ID 0.8723
209 LLT 0.8723
210 GNR 0.8723
211 78P 0.8722
212 I2E 0.8719
213 D8Q 0.8713
214 3AK 0.8707
215 7A9 0.8702
216 EV3 0.8700
217 NIY 0.8699
218 MFR 0.8696
219 ZYV 0.8694
220 5BT 0.8692
221 M6P 0.8692
222 HPR 0.8690
223 PRH 0.8688
224 4Z1 0.8688
225 IMG 0.8682
226 3UG 0.8681
227 ZIQ 0.8680
228 8RK 0.8674
229 ITW 0.8673
230 DBM 0.8668
231 GI2 0.8666
232 PXP 0.8655
233 8YH 0.8653
234 EYM 0.8651
235 HWH 0.8650
236 YF3 0.8650
237 EYA 0.8647
238 JHY 0.8641
239 PUR 0.8641
240 JF2 0.8638
241 B41 0.8636
242 IS2 0.8632
243 TAL 0.8632
244 NPL 0.8631
245 14X 0.8629
246 5WN 0.8629
247 3JN 0.8629
248 MQG 0.8627
249 EXL 0.8626
250 BNX 0.8621
251 ZEZ 0.8619
252 BQ2 0.8617
253 RPP 0.8614
254 092 0.8605
255 THU 0.8602
256 P2L 0.8596
257 D1Y 0.8595
258 PLR 0.8595
259 GXG 0.8593
260 MG7 0.8590
261 4B0 0.8581
262 GAL FUC 0.8581
263 JVD 0.8572
264 OAL 0.8572
265 4UO 0.8570
266 1Q1 0.8570
267 LDC 0.8569
268 JRO 0.8559
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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