Receptor
PDB id Resolution Class Description Source Keywords
4ZQM 1.6 Å EC: 1.1.1.205 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MON DEHYDROGENASE FROM MYCOBACTERIUM TUBERCULOSIS IN THE COMPLEA ND NAD MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) IMPDH DELTA-CBS MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENCENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES CSGIOXIDOREDUCTASE
Ref.: MYCOBACTERIUM TUBERCULOSIS IMPDH IN COMPLEXES WITH SUBSTRATES, PRODUCTS AND ANTITUBERCULAR COMPOUNDS. PLOS ONE V. 10 38976 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:602;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
XMP A:601;
Valid;
none;
submit data
365.213 C10 H14 N4 O9 P c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZQO 1.76 Å EC: 1.1.1.205 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MON DEHYDROGENASE FROM MYCOBACTERIUM TUBERCULOSIS IN THE COMPLEA ND THE INHIBITOR Q67 MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) IMPDH DELTA CBS STRUCTURAL GENOMICS CENTER FOR STRUCTURALOF INFECTIOUS DISEASES CSGID OXIDOREDUCTASE-OXIDOREDUCTASINHIBITOR COMPLEX
Ref.: MYCOBACTERIUM TUBERCULOSIS IMPDH IN COMPLEXES WITH SUBSTRATES, PRODUCTS AND ANTITUBERCULAR COMPOUNDS. PLOS ONE V. 10 38976 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
2 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
3 4ZQP Ki = 1580 nM KP3 C28 H32 N8 O8 Cc1c2c(c(c....
4 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6D4V ic50 = 0.23 uM FWM C21 H27 N3 O3 S c1cc2cnccc....
2 5OU3 Ki = 0.61 uM AUN C22 H20 Br N5 O2 C[C@@H](C(....
3 6D4R ic50 = 1.1 uM FWY C20 H19 N4 O5 S c1cc(cc(c1....
4 6D4T ic50 = 0.12 uM FWS C22 H22 N4 O5 S C[C@H]1CN(....
5 5OU1 Ki = 0.86 uM AUQ C16 H16 I N O3 C[C@@H](C(....
6 5K4Z Kd = 0.7 uM 6Q8 C20 H18 F N5 O3 S Cc1c(c([nH....
7 5OU2 Ki = 609 uM 36Y C9 H7 Br N2 c1cc(ccc1c....
8 5J5R Ki = 130 nM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
9 6D4S ic50 = 0.9 uM FWV C20 H18 Cl2 N4 O3 S c1cc2cnccc....
10 6D4U ic50 = 1.98 uM FWP C23 H25 N3 O5 S COc1ccc(c(....
11 5K4X ic50 = 0.38 uM 6Q9 C12 H13 N5 O2 S Cc1c(c(n[n....
12 6D4Q ic50 = 0.83 uM FWG C21 H27 N3 O3 S c1cc2cnccc....
13 6D4W - FWJ C21 H20 F N3 O3 S c1cc2cnccc....
14 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
15 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
16 4ZQP Ki = 1580 nM KP3 C28 H32 N8 O8 Cc1c2c(c(c....
17 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
18 5AHM - IMP C10 H13 N4 O8 P c1nc2c(n1[....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MCP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 6RPU - G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
3 4Z87 Ki = 210 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 5TC3 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
6 6JIG - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
7 6LK4 Kd = 6.75 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
8 5AHN - IMP C10 H13 N4 O8 P c1nc2c(n1[....
9 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
11 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
12 2C6Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 6D4S ic50 = 0.9 uM FWV C20 H18 Cl2 N4 O3 S c1cc2cnccc....
14 6D4U ic50 = 1.98 uM FWP C23 H25 N3 O5 S COc1ccc(c(....
15 5K4X ic50 = 0.38 uM 6Q9 C12 H13 N5 O2 S Cc1c(c(n[n....
16 6D4Q ic50 = 0.83 uM FWG C21 H27 N3 O3 S c1cc2cnccc....
17 6D4W - FWJ C21 H20 F N3 O3 S c1cc2cnccc....
18 4ZQP Ki = 1580 nM KP3 C28 H32 N8 O8 Cc1c2c(c(c....
19 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
20 5AHM - IMP C10 H13 N4 O8 P c1nc2c(n1[....
21 4Z0G Ki = 600 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
22 4XTI - IMP C10 H13 N4 O8 P c1nc2c(n1[....
23 4XTD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
24 1ZFJ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAD; Similar ligands found: 251
No: Ligand ECFP6 Tc MDL keys Tc
1 NAD IBO 0.885714 0.985915
2 NAD TDB 0.885714 0.985915
3 A3D 0.872727 0.986111
4 NHD 0.821429 0.972222
5 NAP 0.811966 0.986111
6 NFD 0.791304 0.946667
7 DND 0.765766 0.972603
8 AMP NAD 0.74359 0.972222
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 NDE 0.689922 0.972603
15 NAJ 0.683333 0.972222
16 NDC 0.679389 0.934211
17 NDO 0.674603 0.958904
18 N01 0.656 0.972222
19 CNA 0.642276 0.972603
20 NBP 0.621212 0.922078
21 NAD BBN 0.609929 0.876543
22 8ID 0.609756 0.922078
23 NAD CJ3 0.601399 0.845238
24 ADP MG 0.584906 0.957747
25 ADP BEF 0.584906 0.957747
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BA3 0.566038 0.958333
30 NAD NDT 0.565789 0.755319
31 M33 0.564815 0.918919
32 ADP PO3 0.563636 0.957747
33 ATP MG 0.563636 0.957747
34 AP5 0.560748 0.958333
35 B4P 0.560748 0.958333
36 BEF ADP 0.558559 0.931507
37 VO4 ADP 0.557522 0.932432
38 AT4 0.555556 0.894737
39 AN2 0.555556 0.918919
40 GAP 0.553571 0.932432
41 OOB 0.551724 0.972222
42 CA0 0.550459 0.932432
43 9JJ 0.546053 0.898734
44 ATP 0.545455 0.931507
45 HEJ 0.545455 0.931507
46 ACP 0.545455 0.906667
47 KG4 0.545455 0.932432
48 DQV 0.544 0.972222
49 ALF ADP 0.54386 0.883117
50 ANP MG 0.54386 0.945205
51 DAL AMP 0.543103 0.945205
52 8LQ 0.543103 0.92
53 AQP 0.540541 0.931507
54 APR 0.540541 0.931507
55 AR6 0.540541 0.931507
56 5FA 0.540541 0.931507
57 AGS 0.535714 0.883117
58 AD9 0.535714 0.906667
59 WAQ 0.533333 0.896104
60 ABM 0.53271 0.905405
61 45A 0.53271 0.905405
62 QA7 0.529915 0.907895
63 DLL 0.529412 0.972222
64 00A 0.529412 0.921053
65 AMP MG 0.528302 0.943662
66 ANP 0.526316 0.906667
67 NJP 0.526316 0.959459
68 ACQ 0.526316 0.906667
69 OAD 0.525 0.932432
70 ADX 0.522523 0.839506
71 8LE 0.521739 0.907895
72 5AL 0.521739 0.945205
73 A1R 0.521008 0.871795
74 9SN 0.520325 0.909091
75 A 0.518868 0.930556
76 AMP 0.518868 0.930556
77 50T 0.517857 0.893333
78 ATF 0.517241 0.894737
79 3OD 0.516393 0.932432
80 1ZZ 0.516393 0.851852
81 SON 0.513514 0.92
82 PRX 0.513274 0.881579
83 SRP 0.512821 0.92
84 8LH 0.512821 0.92
85 6YZ 0.512821 0.906667
86 3UK 0.512397 0.958904
87 9X8 0.512397 0.883117
88 ADP BMA 0.512397 0.932432
89 MYR AMP 0.512195 0.851852
90 NAJ PZO 0.510949 0.909091
91 NMN 0.509434 0.875
92 HQG 0.508475 0.918919
93 A3R 0.508333 0.871795
94 B5V 0.508197 0.945946
95 AMP DBH 0.507937 0.906667
96 A22 0.504202 0.945205
97 JNT 0.504132 0.906667
98 FA5 0.504 0.945946
99 ATP A 0.504 0.971831
100 ATP A A A 0.504 0.971831
101 B5M 0.504 0.933333
102 8QN 0.5 0.945205
103 NAX 0.496183 0.886076
104 PR8 0.495935 0.8625
105 ADQ 0.495868 0.932432
106 AMO 0.495868 0.92
107 4AD 0.495868 0.933333
108 PAJ 0.495868 0.873418
109 V2G 0.495726 0.884615
110 APC MG 0.495652 0.931507
111 A12 0.495495 0.894737
112 AP2 0.495495 0.894737
113 ALF ADP 3PG 0.492424 0.873418
114 AHZ 0.492308 0.851852
115 FYA 0.491935 0.918919
116 AHX 0.491803 0.884615
117 4UU 0.488372 0.933333
118 5SV 0.487603 0.8375
119 T99 0.487179 0.894737
120 TAT 0.487179 0.894737
121 APC 0.486957 0.894737
122 SRA 0.486239 0.881579
123 6V0 0.484848 0.909091
124 NAI 0.484848 0.921053
125 GTA 0.484615 0.898734
126 LAD 0.483871 0.873418
127 AU1 0.482456 0.906667
128 F2R 0.481752 0.831325
129 TXE 0.481203 0.921053
130 OMR 0.481203 0.841463
131 AF3 ADP 3PG 0.481203 0.873418
132 LAQ 0.480916 0.851852
133 G3A 0.48062 0.909091
134 B5Y 0.480315 0.933333
135 NB8 0.48 0.884615
136 TXA 0.48 0.92
137 BIS 0.48 0.871795
138 PTJ 0.48 0.884615
139 ME8 0.48 0.851852
140 139 0.477941 0.886076
141 LPA AMP 0.477273 0.851852
142 G5P 0.476923 0.909091
143 AFH 0.476923 0.873418
144 AR6 AR6 0.476923 0.958333
145 ARG AMP 0.476923 0.841463
146 25L 0.47619 0.945205
147 NAJ PYZ 0.475524 0.864198
148 9ZA 0.47541 0.896104
149 9ZD 0.47541 0.896104
150 OZV 0.47541 0.931507
151 25A 0.47541 0.958333
152 DZD 0.47482 0.897436
153 TXD 0.473684 0.921053
154 4UV 0.472868 0.933333
155 TYM 0.470149 0.945946
156 ADV 0.470085 0.894737
157 RBY 0.470085 0.894737
158 A7R 0.469231 0.857143
159 KMQ 0.46875 0.894737
160 4TA 0.467626 0.864198
161 48N 0.466165 0.884615
162 XAH 0.465116 0.851852
163 4UW 0.462687 0.897436
164 M24 0.461538 0.886076
165 80F 0.460993 0.853659
166 IOT 0.459854 0.821429
167 T5A 0.456522 0.853659
168 L3W 0.455882 0.92
169 EAD 0.455782 0.886076
170 MAP 0.455285 0.883117
171 GA7 0.454545 0.894737
172 BT5 0.453901 0.821429
173 A4P 0.452555 0.833333
174 UP5 0.451852 0.933333
175 PAP 0.445378 0.917808
176 AP0 0.445255 0.884615
177 4TC 0.445255 0.909091
178 YLP 0.444444 0.831325
179 P1H 0.443709 0.864198
180 AOC 0.442478 0.810811
181 Z5A 0.439189 0.833333
182 LMS 0.4375 0.817073
183 2A5 0.436975 0.857143
184 COD 0.43662 0.802326
185 ADJ 0.435714 0.841463
186 YLC 0.434783 0.851852
187 YLB 0.434783 0.831325
188 ATR 0.433333 0.90411
189 7MD 0.432836 0.851852
190 8X1 0.432 0.764045
191 G5A 0.429752 0.790698
192 PO4 PO4 A A A A PO4 0.429688 0.943662
193 TAD 0.42963 0.873418
194 D4F 0.428571 0.875
195 5AS 0.42735 0.770115
196 BTX 0.426573 0.831325
197 YLA 0.425532 0.831325
198 DSZ 0.425197 0.790698
199 NCN 0.424779 0.805556
200 UPA 0.42446 0.921053
201 8PZ 0.424242 0.811765
202 VMS 0.424 0.8
203 54H 0.424 0.8
204 9K8 0.423077 0.744444
205 N0B 0.422819 0.853659
206 6AD 0.422764 0.85
207 AYB 0.422535 0.821429
208 7D3 0.422414 0.844156
209 YLY 0.421769 0.821429
210 TSB 0.420635 0.809524
211 ODP 0.41958 0.922078
212 A5A 0.419355 0.819277
213 FB0 0.419355 0.775281
214 AV2 0.419355 0.855263
215 NNR 0.419048 0.739726
216 LEU LMS 0.418605 0.761364
217 649 0.417266 0.775281
218 H1Q 0.416667 0.917808
219 NMN AMP PO4 0.416667 0.933333
220 SSA 0.416 0.790698
221 P5A 0.415385 0.755556
222 LSS 0.414062 0.772727
223 52H 0.412698 0.790698
224 A2R 0.412698 0.918919
225 JB6 0.412214 0.896104
226 5N5 0.411215 0.783784
227 YSA 0.410448 0.811765
228 B1U 0.410448 0.786517
229 53H 0.409449 0.790698
230 5CA 0.409449 0.790698
231 ITT 0.408333 0.878378
232 7D4 0.408333 0.844156
233 NA7 0.407692 0.894737
234 5CD 0.407407 0.794521
235 0WD 0.406897 0.909091
236 A3P 0.40678 0.930556
237 HFD 0.406504 0.883117
238 JSQ 0.406504 0.883117
239 AVV 0.40625 0.860759
240 RAB 0.40566 0.808219
241 XYA 0.40566 0.808219
242 ADN 0.40566 0.808219
243 FDA 0.405063 0.823529
244 CUU 0.404959 0.905405
245 V47 0.404762 0.821918
246 GSU 0.40458 0.790698
247 7MC 0.404255 0.831325
248 NSS 0.403101 0.811765
249 6FA 0.402516 0.853659
250 PPS 0.4 0.817073
251 NVA LMS 0.4 0.784091
Ligand no: 2; Ligand: XMP; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 XMP 1 1
2 AMZ 0.451219 0.917808
3 G7M 0.449438 0.897436
4 AIR 0.443038 0.876712
5 IMP 0.438202 0.932432
6 RMB 0.436782 0.824324
7 CZF 0.43617 0.986111
8 1RB 0.435294 0.835616
9 93A 0.433333 0.853659
10 RBZ 0.430233 0.826667
11 G 0.428571 0.907895
12 5GP 0.428571 0.907895
13 PMO 0.426966 0.802632
14 C2R 0.416667 0.905405
15 NIA 0.406977 0.825
16 AMP 0.402299 0.891892
17 A 0.402299 0.891892
Similar Ligands (3D)
Ligand no: 1; Ligand: NAD; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NAD 1.0000
2 NDP 0.9403
3 TXP 0.8813
4 NZQ 0.8708
Ligand no: 2; Ligand: XMP; Similar ligands found: 129
No: Ligand Similarity coefficient
1 IMU 0.9860
2 AMP MG 0.9772
3 EO7 0.9752
4 71V 0.9745
5 DG 0.9715
6 6OG 0.9675
7 IRP 0.9658
8 6CG 0.9658
9 8GM 0.9628
10 6MZ 0.9579
11 JLN 0.9545
12 8OP 0.9543
13 LMS 0.9512
14 SRA 0.9510
15 DGP 0.9482
16 ABM 0.9450
17 FMP 0.9440
18 8OG 0.9434
19 6MA 0.9426
20 MZP 0.9425
21 A3N 0.9420
22 D5M 0.9407
23 ZAS 0.9394
24 8BR 0.9376
25 DA 0.9353
26 NEC 0.9329
27 AOC 0.9320
28 BRU 0.9297
29 DI 0.9279
30 3DH 0.9277
31 Z8B 0.9267
32 45A 0.9253
33 KB7 0.9249
34 TMP 0.9225
35 RVP 0.9223
36 CNU 0.9222
37 5CM 0.9207
38 5FU 0.9200
39 UFP 0.9195
40 TKW 0.9177
41 MTA 0.9173
42 5HM 0.9160
43 U5P 0.9160
44 AS 0.9155
45 NMN 0.9153
46 7D5 0.9134
47 N5O 0.9131
48 FNU 0.9123
49 PFU 0.9120
50 5BU 0.9118
51 FDM 0.9117
52 EP4 0.9100
53 BMP 0.9086
54 NYM 0.9083
55 GDP 0.9066
56 BMQ 0.9058
57 J7C 0.9050
58 5HU 0.9048
59 QBT 0.9041
60 5IU 0.9039
61 6RE 0.9027
62 UP6 0.9014
63 NWQ 0.9012
64 NCN 0.9007
65 4X2 0.8988
66 UMP 0.8981
67 C5P 0.8978
68 MCF 0.8965
69 BVP 0.8952
70 H2U 0.8935
71 GMP 0.8891
72 U 0.8877
73 PSU 0.8873
74 C 0.8870
75 DCM 0.8869
76 DSH 0.8858
77 MTE 0.8857
78 NUP 0.8857
79 PRX 0.8853
80 ADP 0.8838
81 16B 0.8833
82 3F5 0.8832
83 M7G 0.8832
84 U6M 0.8829
85 FN5 0.8814
86 S5P 0.8793
87 SSI 0.8785
88 GP2 0.8785
89 DUS 0.8779
90 A3P 0.8776
91 T3S 0.8772
92 6CN 0.8771
93 FGN 0.8768
94 DU 0.8768
95 OMP 0.8762
96 JW5 0.8757
97 CAR 0.8755
98 GNG 0.8750
99 CA0 0.8749
100 4UO 0.8740
101 GNH 0.8736
102 O7E 0.8733
103 M33 0.8733
104 ADX 0.8723
105 6AU 0.8721
106 ATM 0.8716
107 UMC 0.8709
108 FMC 0.8706
109 13A 0.8705
110 KG4 0.8699
111 A4D 0.8698
112 ADN 0.8683
113 DBM 0.8677
114 A2P 0.8664
115 DDN 0.8664
116 NOS 0.8644
117 GJV 0.8642
118 581 0.8622
119 DGI 0.8618
120 MG7 0.8618
121 TZY 0.8613
122 NWW 0.8606
123 DC 0.8595
124 2OM 0.8585
125 U3S 0.8581
126 2GE 0.8573
127 8OD 0.8572
128 1BJ 0.8564
129 5N5 0.8562
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZQO; Ligand: IMP; 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: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZQO; Ligand: IMP; 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: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZQO; Ligand: IMP; 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: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZQO; Ligand: IMP; 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: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZQO; Ligand: Q67; 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: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZQO; Ligand: Q67; 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: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZQO; Ligand: Q67; 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: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZQO; Ligand: Q67; 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: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
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