Receptor
PDB id Resolution Class Description Source Keywords
1RSI 2.2 Å EC: 4.1.2.25 DHNA COMPLEX WITH 2-AMINO-5-BROMO-3-HYDROXY-6-PHENYLPYRIMIDI STAPHYLOCOCCUS AUREUS DHNA 78-DIHYDRONEOPTERIN ALDOLASE 2-AMINO-5-BROMO-3-HYDROPHENYLPYRIMIDINE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
977 A:1001;
Valid;
none;
ic50 = 38 uM
266.094 C10 H8 Br N3 O c1ccc...
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: 977; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 977 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 977; Similar ligands found: 274
No: Ligand Similarity coefficient
1 BPY 0.9769
2 B4O 0.9698
3 M3E 0.9471
4 BZE 0.9448
5 AY4 0.9399
6 6HX 0.9389
7 6J9 0.9383
8 BP3 0.9360
9 A1Y 0.9341
10 M4B 0.9312
11 S0G 0.9307
12 M1Z 0.9299
13 DC5 0.9276
14 N3W 0.9269
15 MIL 0.9245
16 QZ8 0.9242
17 XFE 0.9231
18 89J 0.9228
19 B2T 0.9213
20 3Y7 0.9194
21 B2Y 0.9188
22 SV4 0.9183
23 XDK 0.9166
24 SLY 0.9142
25 JRB 0.9130
26 BP6 0.9110
27 ZYW 0.9091
28 OX2 0.9091
29 49O 0.9089
30 AVA 0.9086
31 BQ5 0.9085
32 H70 0.9080
33 2LT 0.9056
34 22L 0.9045
35 2LX 0.9037
36 X48 0.9037
37 K80 0.9024
38 L13 0.9016
39 CUT 0.9016
40 2KU 0.9009
41 NBG 0.9009
42 W29 0.9007
43 HPT 0.9004
44 GF4 0.9002
45 4GP 0.9001
46 AM1 0.8999
47 PBQ 0.8998
48 CC5 0.8996
49 CR1 0.8994
50 MUK 0.8993
51 MUR 0.8990
52 7ZL 0.8974
53 BPS 0.8966
54 BNL 0.8962
55 BY5 0.8960
56 A9O 0.8960
57 2GD 0.8958
58 9GP 0.8954
59 9FH 0.8954
60 LJ3 0.8940
61 AX3 0.8938
62 WOE 0.8935
63 FMQ 0.8930
64 X6P 0.8929
65 T2D 0.8924
66 CLU 0.8922
67 F69 0.8918
68 6HP 0.8911
69 6J3 0.8910
70 PVQ 0.8904
71 DKZ 0.8902
72 1FF 0.8900
73 9KH 0.8895
74 S3C 0.8893
75 MPK 0.8891
76 1WC 0.8887
77 2JM 0.8880
78 WVV 0.8878
79 9H2 0.8877
80 5E4 0.8876
81 FF2 0.8870
82 L5D 0.8867
83 GZ2 0.8864
84 50C 0.8860
85 8NX 0.8857
86 42R 0.8857
87 KWB 0.8853
88 NTF 0.8852
89 AJD 0.8850
90 AMR 0.8850
91 HNH 0.8850
92 3RP 0.8850
93 MMS 0.8848
94 AKD 0.8847
95 Q4G 0.8847
96 CJB 0.8845
97 FWD 0.8845
98 9PL 0.8844
99 PVK 0.8842
100 NCT 0.8840
101 CWD 0.8839
102 8OB 0.8839
103 TI7 0.8838
104 DNB 0.8835
105 OUB 0.8834
106 A7K 0.8834
107 HNL 0.8833
108 AED 0.8830
109 J47 0.8827
110 BP7 0.8825
111 CPW 0.8821
112 OBP 0.8821
113 CGW 0.8820
114 56N 0.8819
115 EXD 0.8819
116 AUV 0.8818
117 K3Q 0.8816
118 BCK 0.8815
119 GN6 0.8815
120 A9P 0.8813
121 6DP 0.8810
122 BWD 0.8810
123 NAG 0.8809
124 CP7 0.8808
125 7I2 0.8806
126 ID8 0.8804
127 GL2 0.8803
128 IWD 0.8801
129 DKX 0.8800
130 SG2 0.8799
131 5AD 0.8797
132 AMQ 0.8796
133 KFN 0.8796
134 G6P 0.8795
135 STT 0.8794
136 LNR 0.8791
137 5AE 0.8789
138 92G 0.8786
139 CP6 0.8780
140 1CY 0.8780
141 GL7 0.8780
142 5OF 0.8773
143 AOT 0.8770
144 AVX 0.8765
145 GL5 0.8763
146 6XI 0.8762
147 H7S 0.8762
148 TCC 0.8754
149 HL4 0.8751
150 8OE 0.8750
151 6NZ 0.8749
152 TRP 0.8749
153 AZC 0.8745
154 6GP 0.8743
155 LIP 0.8740
156 IQQ 0.8740
157 54E 0.8739
158 KTJ 0.8737
159 KYN 0.8735
160 3WJ 0.8735
161 PW1 0.8731
162 GRX 0.8726
163 8UY 0.8723
164 TZM 0.8723
165 PIR 0.8720
166 DAH 0.8718
167 2TU 0.8717
168 2O6 0.8717
169 CTN 0.8717
170 TU0 0.8713
171 RUG 0.8712
172 JF6 0.8710
173 MEX 0.8709
174 6J5 0.8707
175 F16 0.8706
176 XYP XIF 0.8702
177 XIF XYP 0.8702
178 FTV 0.8702
179 S1D 0.8702
180 N1E 0.8701
181 5F8 0.8700
182 52C 0.8700
183 0OK 0.8697
184 IAC 0.8694
185 HA5 0.8693
186 4R1 0.8691
187 H4B 0.8691
188 VBC 0.8690
189 PMP 0.8689
190 67Y 0.8685
191 BG6 0.8683
192 JSX 0.8683
193 CPZ 0.8683
194 FNA 0.8680
195 5F5 0.8677
196 DCZ 0.8675
197 GPK 0.8674
198 16Z 0.8674
199 PLP 0.8673
200 BRH 0.8670
201 GPU 0.8669
202 URI 0.8668
203 DPN 0.8664
204 L21 0.8663
205 TCL 0.8662
206 3C4 0.8662
207 3IL 0.8661
208 GLS 0.8660
209 N8Z 0.8655
210 NLA 0.8654
211 RVE 0.8653
212 8GK 0.8652
213 KP2 0.8652
214 1KN 0.8651
215 0OL 0.8650
216 GPQ 0.8648
217 A4T 0.8647
218 IPD 0.8647
219 2CZ 0.8647
220 7L4 0.8646
221 K48 0.8644
222 DK4 0.8644
223 IPT 0.8643
224 5FL 0.8635
225 A4N 0.8634
226 9F8 0.8634
227 MIF 0.8633
228 C93 0.8632
229 NIY 0.8629
230 NDG 0.8627
231 QMS 0.8627
232 3DE 0.8626
233 LJ4 0.8621
234 PHE 0.8620
235 Z15 0.8616
236 M6P 0.8615
237 YO5 0.8614
238 KG1 0.8611
239 CG8 0.8610
240 6TZ 0.8610
241 IL5 0.8609
242 FB4 0.8609
243 PIM 0.8607
244 1U7 0.8606
245 EV2 0.8604
246 I59 0.8603
247 BIE 0.8602
248 GDL 0.8598
249 FER 0.8597
250 2N6 0.8593
251 C2M 0.8590
252 46P 0.8589
253 THM 0.8588
254 ADN 0.8587
255 Z70 0.8584
256 YTX 0.8582
257 NFA 0.8580
258 D6G 0.8571
259 CBQ 0.8567
260 LP8 0.8566
261 293 0.8557
262 TQU 0.8556
263 F5C 0.8554
264 R9G 0.8549
265 GLP 0.8547
266 60Q 0.8543
267 NPL 0.8541
268 O2Y 0.8540
269 R9Y 0.8538
270 4LV 0.8530
271 3DT 0.8530
272 B23 0.8520
273 L3L 0.8519
274 ONZ 0.8517
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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