Receptor
PDB id Resolution Class Description Source Keywords
1EYE 1.7 Å EC: 2.5.1.15 1.7 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL DIHYDROPTEROATE SYNTHASE (DHPS) FROM MYCOBACTERIUM TUBERCULC OMPLEX WITH 6-HYDROXYMETHYLPTERIN MONOPHOSPHATE MYCOBACTERIUM TUBERCULOSIS H37RV ALPHA-BETA BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS 7,8-DIHYDROPTEROATE SYNTHASE IN COMPLEX WITH PTERIN MONOPHOSPHATE: NEW INSIGHT INTO THE ENZYMATIC MECHA SULFA-DRUG ACTION. J.MOL.BIOL. V. 302 1193 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:300;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
PMM A:301;
 Valid;
 none;
 submit data
273.143 C7 H8 N5 O5 P c1c(n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EYE 1.7 Å EC: 2.5.1.15 1.7 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL DIHYDROPTEROATE SYNTHASE (DHPS) FROM MYCOBACTERIUM TUBERCULC OMPLEX WITH 6-HYDROXYMETHYLPTERIN MONOPHOSPHATE MYCOBACTERIUM TUBERCULOSIS H37RV ALPHA-BETA BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS 7,8-DIHYDROPTEROATE SYNTHASE IN COMPLEX WITH PTERIN MONOPHOSPHATE: NEW INSIGHT INTO THE ENZYMATIC MECHA SULFA-DRUG ACTION. J.MOL.BIOL. V. 302 1193 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 5U10 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
3 5U0W - 9MG C6 H7 N5 O Cn1cnc2c1n....
4 5U0V - 7VJ C5 H7 N5 O2 CNC1=C(C(=....
5 5U14 - 7PV C13 H14 N6 O3 S2 c1cc(ccc1C....
6 5U0Z - 7PM C13 H11 N5 O3 S c1ccc(cc1)....
7 5V7A - 8Y7 C8 H9 N5 O3 S Cn1c2c(nc1....
8 5U0Y - 7PJ C7 H7 N5 O3 S C(C(=O)O)S....
9 5V79 - 8Y4 C14 H14 N6 O2 S Cn1c2c(nc1....
10 5U13 - YH5 C14 H13 N5 O3 S COc1ccc(cc....
11 5U11 - 7PS C8 H10 N6 O2 S CNC(=O)CSc....
12 5U12 - 5RU C12 H10 F N5 O S c1ccc(c(c1....
13 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
14 4D8Z Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF Kd = 0.076 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
18 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
19 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
20 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
21 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
22 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
23 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
24 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
25 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
26 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
27 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
28 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
29 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
30 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
31 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
32 4DAI Kd = 110 nM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
33 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
34 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
35 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
36 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
37 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
38 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
39 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
40 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
41 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
42 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
43 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
44 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
45 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
46 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PMM; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PMM 1 1
2 HH2 0.789474 0.968254
3 HHR 0.625 0.790323
4 PD8 0.4875 0.893939
5 HHS 0.460317 0.758065
6 NEU 0.434783 0.724638
7 NEO 0.434783 0.724638
8 MPU 0.434783 0.724638
9 BIO 0.432836 0.707692
Similar Ligands (3D)
Ligand no: 1; Ligand: PMM; Similar ligands found: 294
No: Ligand Similarity coefficient
1 Z25 0.9462
2 8Y7 0.9437
3 H4B 0.9385
4 HBI 0.9348
5 7AP 0.9266
6 EYY 0.9240
7 DX2 0.9213
8 GJW 0.9204
9 7PS 0.9185
10 0J2 0.9165
11 R4E 0.9156
12 AP6 0.9156
13 M9K 0.9155
14 CG 0.9146
15 0J4 0.9139
16 B61 0.9138
17 7PJ 0.9137
18 Z17 0.9123
19 0HY 0.9121
20 2L2 0.9110
21 GEN 0.9104
22 B5A 0.9101
23 H2B 0.9100
24 IXG 0.9095
25 4AB 0.9092
26 5M2 0.9084
27 ZSP 0.9083
28 DX6 0.9077
29 BC3 0.9076
30 AC2 0.9074
31 22T 0.9069
32 3D3 0.9069
33 0J5 0.9066
34 GA2 0.9056
35 52F 0.9055
36 WG8 0.9049
37 NAL 0.9048
38 1Q4 0.9044
39 JXQ 0.9033
40 DE7 0.9032
41 UAY 0.9030
42 KU1 0.9028
43 UN9 0.9021
44 EUH 0.9021
45 JY2 0.9010
46 1V3 0.9008
47 SCE 0.9008
48 AUG 0.9004
49 1V4 0.8995
50 H0V 0.8994
51 PE2 0.8993
52 SYE 0.8991
53 M1D 0.8990
54 GU7 0.8990
55 BHS 0.8989
56 HA6 0.8984
57 5WS 0.8979
58 FNT 0.8978
59 ZW2 0.8977
60 AUE 0.8975
61 JTF 0.8973
62 PLP 0.8970
63 N18 0.8964
64 GHQ 0.8964
65 EYJ 0.8964
66 X0T 0.8963
67 5NN 0.8963
68 35K 0.8962
69 ALJ 0.8960
70 ONZ 0.8957
71 STV 0.8956
72 WV7 0.8956
73 CX4 0.8936
74 DTE 0.8936
75 D64 0.8935
76 16G 0.8930
77 A8D 0.8927
78 BSA 0.8927
79 4BX 0.8925
80 EXP 0.8922
81 PIQ 0.8922
82 G6P 0.8919
83 JXT 0.8919
84 5HG 0.8918
85 NPX 0.8916
86 4WF 0.8916
87 TRP 0.8915
88 3SU 0.8912
89 P1J 0.8911
90 5WN 0.8903
91 CHQ 0.8900
92 Q9P 0.8893
93 DT7 0.8889
94 K8Y 0.8888
95 FT6 0.8888
96 DTR 0.8886
97 3GX 0.8885
98 YZ9 0.8882
99 NPS 0.8881
100 PMP 0.8881
101 5SJ 0.8878
102 DIH 0.8878
103 RKY 0.8876
104 KLV 0.8876
105 JYK 0.8874
106 QNM 0.8874
107 IOP 0.8867
108 4QY 0.8866
109 G30 0.8865
110 S8P 0.8864
111 2QU 0.8864
112 BXS 0.8862
113 I2E 0.8862
114 JYE 0.8860
115 GNR 0.8850
116 109 0.8850
117 4ZF 0.8848
118 5AD 0.8848
119 NGS 0.8847
120 GJB 0.8844
121 6XC 0.8841
122 Q5M 0.8841
123 CTE 0.8839
124 6QT 0.8839
125 96Z 0.8837
126 HWH 0.8833
127 C0V 0.8832
128 5VU 0.8831
129 ZEA 0.8830
130 ZYC 0.8829
131 ASE 0.8827
132 8RK 0.8827
133 ITW 0.8827
134 TYP 0.8823
135 3N1 0.8821
136 TQ3 0.8820
137 1XF 0.8819
138 K74 0.8818
139 H35 0.8815
140 IM5 0.8815
141 B2E 0.8811
142 UQ1 0.8811
143 0DF 0.8810
144 GI2 0.8808
145 D9Z 0.8806
146 92O 0.8803
147 3N0 0.8802
148 T1N 0.8801
149 ESJ 0.8799
150 5XK 0.8797
151 3JL 0.8796
152 RE4 0.8793
153 SJK 0.8793
154 8EU 0.8793
155 ZIP 0.8792
156 NXB 0.8791
157 CC5 0.8786
158 5EZ 0.8781
159 F91 0.8781
160 88X 0.8770
161 4YE 0.8769
162 GO8 0.8768
163 JXK 0.8767
164 MW5 0.8767
165 S7G 0.8767
166 AMR 0.8761
167 3JN 0.8760
168 2QV 0.8758
169 0LA 0.8757
170 KTM 0.8756
171 3G3 0.8756
172 JVD 0.8755
173 AX5 0.8755
174 QUB 0.8754
175 1HR 0.8750
176 3L1 0.8748
177 5XL 0.8744
178 C4E 0.8743
179 EP1 0.8742
180 1AJ 0.8741
181 5ER 0.8741
182 4HG 0.8740
183 BDI 0.8740
184 NIY 0.8739
185 0QA 0.8738
186 JA3 0.8733
187 4EU 0.8733
188 0QV 0.8732
189 EXG 0.8732
190 68C 0.8731
191 JYT 0.8730
192 8EQ 0.8727
193 4AU 0.8725
194 D1Y 0.8725
195 ZEZ 0.8721
196 GZV 0.8718
197 BG6 0.8716
198 27K 0.8714
199 M78 0.8714
200 6BC 0.8712
201 4JV 0.8710
202 JHY 0.8708
203 5C1 0.8707
204 PLR 0.8705
205 WA2 0.8705
206 GXG 0.8703
207 8YH 0.8703
208 NG6 0.8698
209 CWP 0.8696
210 2PH 0.8695
211 1Q1 0.8694
212 DBS 0.8691
213 9BF 0.8689
214 1CE 0.8689
215 FCW 0.8688
216 K97 0.8686
217 14Z 0.8678
218 NKI 0.8678
219 UM3 0.8677
220 WLH 0.8676
221 9KZ 0.8674
222 MDR 0.8673
223 6DQ 0.8672
224 12R 0.8672
225 3AK 0.8670
226 EEK 0.8667
227 A4V 0.8666
228 3EB 0.8665
229 GNG 0.8662
230 L07 0.8662
231 5F1 0.8661
232 KYN 0.8660
233 GJE 0.8658
234 ENG 0.8657
235 3D1 0.8656
236 AZY 0.8655
237 ML1 0.8648
238 E9S 0.8648
239 NFZ 0.8648
240 FF2 0.8648
241 YE6 0.8646
242 XY2 0.8640
243 1XS 0.8640
244 3WO 0.8637
245 3WN 0.8637
246 NWD 0.8635
247 A05 0.8634
248 D8Q 0.8633
249 657 0.8633
250 69K 0.8630
251 7G0 0.8628
252 RDV 0.8623
253 KWV 0.8621
254 TEF 0.8621
255 6N4 0.8620
256 30A 0.8619
257 3AD 0.8619
258 4B0 0.8615
259 EMU 0.8613
260 39Z 0.8611
261 2UD 0.8611
262 D87 0.8610
263 3IL 0.8604
264 ZYV 0.8596
265 C9M 0.8595
266 4Z9 0.8595
267 D80 0.8593
268 D1G 0.8592
269 LTN 0.8592
270 C09 0.8589
271 NPL 0.8589
272 BZM 0.8587
273 6C5 0.8586
274 XG1 0.8586
275 E9P 0.8586
276 JPB 0.8581
277 3WK 0.8581
278 CT0 0.8580
279 2P3 0.8579
280 SNV 0.8577
281 RPN 0.8571
282 M01 0.8570
283 NIF 0.8570
284 QS4 0.8568
285 536 0.8564
286 7ZO 0.8564
287 FSU 0.8562
288 GI4 0.8560
289 HDI 0.8558
290 PNX 0.8549
291 FT2 0.8539
292 HVE 0.8529
293 64F 0.8526
294 HPK 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EYE; Ligand: PMM; 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: 1eye.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EYE; Ligand: PMM; 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: 1eye.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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