Receptor
PDB id Resolution Class Description Source Keywords
2WZM 1.64 Å EC: 1.1.1.218 CRYSTAL STRUCTURE OF A MYCOBACTERIUM ALDO-KETO REDUCTASE IN ITS APO AND LIGANDED FORM MYCOBACTERIUM SMEGMATIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND COMPARATIVE FUNCTIONAL ANALYSES OF A MYCOBACTERIUM ALDO-KETO REDUCTASE. J.MOL.BIOL. V. 398 26 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA7 A:1284;
B:1284;
Valid;
Valid;
none;
none;
submit data
623.296 C15 H24 N5 O16 P3 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WZM 1.64 Å EC: 1.1.1.218 CRYSTAL STRUCTURE OF A MYCOBACTERIUM ALDO-KETO REDUCTASE IN ITS APO AND LIGANDED FORM MYCOBACTERIUM SMEGMATIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND COMPARATIVE FUNCTIONAL ANALYSES OF A MYCOBACTERIUM ALDO-KETO REDUCTASE. J.MOL.BIOL. V. 398 26 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WZM - NA7 C15 H24 N5 O16 P3 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WZM - NA7 C15 H24 N5 O16 P3 c1nc(c2c(n....
2 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WZM - NA7 C15 H24 N5 O16 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NA7; Similar ligands found: 277
No: Ligand ECFP6 Tc MDL keys Tc
1 NA7 1 1
2 A2R 0.784091 0.945946
3 ATR 0.776471 0.931507
4 A22 0.755556 0.945946
5 A2P 0.72619 0.917808
6 2AM 0.642857 0.905405
7 NDP 0.636364 0.886076
8 25L 0.633663 0.945946
9 NZQ 0.630631 0.898734
10 25A 0.622449 0.932432
11 NPW 0.621622 0.876543
12 TXP 0.616071 0.910256
13 ODP 0.610619 0.875
14 NJP 0.610619 0.909091
15 XNP 0.605263 0.841463
16 A2D 0.588889 0.932432
17 APR 0.5625 0.932432
18 AR6 0.5625 0.932432
19 1DG 0.560976 0.886076
20 DG1 0.560976 0.886076
21 BA3 0.55914 0.932432
22 A A A 0.557692 0.945946
23 PAP 0.556701 0.945205
24 SAP 0.556701 0.909091
25 AGS 0.556701 0.909091
26 7L1 0.556452 0.829545
27 HQG 0.554455 0.945946
28 ADP 0.553191 0.958904
29 AP5 0.553191 0.932432
30 B4P 0.553191 0.932432
31 NAP 0.552846 0.907895
32 HEJ 0.552083 0.958904
33 ATP 0.552083 0.958904
34 OVE 0.549451 0.87013
35 TAP 0.548387 0.873418
36 AN2 0.547368 0.945946
37 2A5 0.546392 0.933333
38 AQP 0.546392 0.958904
39 5FA 0.546392 0.958904
40 NA0 0.544 0.896104
41 AVV 0.543689 0.935065
42 ENP 0.542857 0.883117
43 3OD 0.53271 0.907895
44 AT4 0.53125 0.921053
45 V3L 0.53 0.932432
46 9X8 0.528302 0.884615
47 PO4 PO4 A A A A PO4 0.528302 0.866667
48 OAD 0.528302 0.907895
49 A3P 0.526316 0.931507
50 7D4 0.525773 0.894737
51 M33 0.525773 0.92
52 AD9 0.525253 0.933333
53 A1R 0.52381 0.947368
54 ADQ 0.52381 0.907895
55 CO7 0.522727 0.83908
56 ACP 0.520408 0.959459
57 7D3 0.515789 0.894737
58 ANP 0.514852 0.933333
59 ACQ 0.514852 0.959459
60 0WD 0.512397 0.886076
61 3AM 0.51087 0.891892
62 PPS 0.509804 0.841463
63 A3R 0.509434 0.947368
64 AMP 0.505376 0.931507
65 A 0.505376 0.931507
66 6YZ 0.5 0.959459
67 3AT 0.5 0.958904
68 ADX 0.494949 0.841463
69 CA0 0.494949 0.907895
70 BIS 0.490909 0.897436
71 ATF 0.490385 0.921053
72 50T 0.49 0.92
73 KG4 0.49 0.907895
74 ABM 0.489583 0.881579
75 45A 0.489583 0.881579
76 7D5 0.48913 0.868421
77 NMN AMP PO4 0.487805 0.8375
78 DTP 0.485437 0.945946
79 APC 0.485149 0.972973
80 PRX 0.485149 0.883117
81 NAI 0.483051 0.873418
82 OMR 0.478992 0.865854
83 AV2 0.47619 0.881579
84 DAT 0.475248 0.945946
85 5SV 0.472222 0.8625
86 8LH 0.471698 0.871795
87 T99 0.471154 0.921053
88 TAT 0.471154 0.921053
89 NAX 0.470588 0.864198
90 SRA 0.46875 0.883117
91 5AL 0.466667 0.894737
92 8LE 0.466667 0.860759
93 AU1 0.465347 0.933333
94 AP2 0.464646 0.972973
95 A12 0.464646 0.972973
96 00A 0.463636 0.85
97 UPA 0.46281 0.873418
98 AP0 0.46281 0.8625
99 TXD 0.458333 0.897436
100 6V0 0.458333 0.8625
101 NXX 0.458333 0.896104
102 DND 0.458333 0.896104
103 SRP 0.457944 0.896104
104 9BG 0.456 0.8625
105 ADP MG 0.455446 0.905405
106 TXE 0.454545 0.897436
107 4AD 0.454545 0.909091
108 PAJ 0.454545 0.851852
109 N01 0.453125 0.87013
110 ADV 0.451923 0.946667
111 RBY 0.451923 0.946667
112 139 0.451613 0.8875
113 DLL 0.45045 0.894737
114 AHX 0.45045 0.886076
115 48N 0.45 0.886076
116 DCA 0.449612 0.858824
117 ETB 0.449612 0.825581
118 8LQ 0.449541 0.896104
119 AFH 0.449153 0.875
120 LQJ 0.448276 0.881579
121 APX 0.447368 0.873418
122 APU 0.447154 0.860759
123 UP5 0.446281 0.884615
124 PUA 0.446154 0.898734
125 OOB 0.445455 0.894737
126 OZV 0.445455 0.932432
127 8QN 0.445455 0.894737
128 DQV 0.445378 0.92
129 DDS 0.443396 0.893333
130 CC5 0.443182 0.808219
131 COA 0.442748 0.858824
132 0T1 0.442748 0.858824
133 G2R 0.442478 0.923077
134 PR8 0.442478 0.8875
135 AMO 0.441441 0.921053
136 G3A 0.440678 0.886076
137 ADJ 0.44 0.865854
138 NDO 0.439394 0.883117
139 NB8 0.438596 0.886076
140 FYA 0.438596 0.92
141 PTJ 0.438596 0.8625
142 TXA 0.438596 0.896104
143 1ZZ 0.438596 0.853659
144 RAB 0.438202 0.810811
145 XYA 0.438202 0.810811
146 ADN 0.438202 0.810811
147 APC MG 0.438095 0.906667
148 ATP MG 0.438095 0.905405
149 ADP PO3 0.438095 0.905405
150 AR6 AR6 0.436975 0.881579
151 G5P 0.436975 0.886076
152 MAP 0.436364 0.909091
153 DA 0.434343 0.918919
154 D5M 0.434343 0.918919
155 80F 0.434109 0.833333
156 3UK 0.433628 0.883117
157 G2Q 0.433628 0.923077
158 ADP BMA 0.433628 0.883117
159 GTA 0.433333 0.853659
160 F2R 0.433071 0.855422
161 AMX 0.432836 0.869048
162 30N 0.432836 0.784946
163 COS 0.432836 0.83908
164 CAO 0.432836 0.829545
165 5AS 0.431373 0.772727
166 9SN 0.431034 0.839506
167 LAD 0.429825 0.875
168 WAQ 0.429825 0.922078
169 B5V 0.429825 0.871795
170 COD 0.429688 0.847059
171 BTX 0.429688 0.878049
172 CMX 0.42963 0.858824
173 SCO 0.42963 0.858824
174 LMS 0.428571 0.797619
175 T5A 0.428571 0.878049
176 CA6 0.427536 0.760417
177 4TC 0.427419 0.886076
178 B5Y 0.42735 0.860759
179 SON 0.427184 0.946667
180 FCX 0.426471 0.829545
181 FAM 0.426471 0.83908
182 ACO 0.426471 0.829545
183 ME8 0.426087 0.831325
184 CNA 0.425197 0.896104
185 NVA 2AD 0.424528 0.753086
186 101 0.424242 0.893333
187 A4P 0.424 0.813953
188 XAH 0.423729 0.853659
189 GGZ 0.423423 0.795181
190 HAX 0.423358 0.83908
191 ALF ADP 0.422018 0.8375
192 ADP ALF 0.422018 0.8375
193 3KK 0.42029 0.83908
194 FYN 0.42029 0.858824
195 9ZA 0.419643 0.873418
196 9ZD 0.419643 0.873418
197 2VA 0.419048 0.769231
198 1HE 0.41844 0.820225
199 BCO 0.41844 0.83908
200 IVC 0.41844 0.848837
201 VO4 ADP 0.418182 0.894737
202 ADP VO4 0.418182 0.894737
203 LAQ 0.418033 0.853659
204 CO8 0.417808 0.820225
205 A A 0.417391 0.906667
206 J4G 0.417391 0.909091
207 SOP 0.417266 0.83908
208 OXK 0.417266 0.83908
209 MCD 0.417266 0.83908
210 KGP 0.417266 0.760417
211 COK 0.417266 0.83908
212 YZS 0.417266 0.760417
213 GAP 0.416667 0.858974
214 ATP A 0.415254 0.893333
215 YAP 0.415254 0.884615
216 B5M 0.415254 0.860759
217 ATP A A A 0.415254 0.893333
218 FA5 0.415254 0.896104
219 UCC 0.414966 0.820225
220 5F9 0.414966 0.820225
221 DCC 0.414966 0.820225
222 MFK 0.414966 0.820225
223 ST9 0.414966 0.820225
224 MYA 0.414966 0.820225
225 CMC 0.414286 0.83908
226 CO6 0.414286 0.83908
227 NMX 0.414286 0.793478
228 1VU 0.414286 0.829545
229 4UU 0.413223 0.860759
230 SCA 0.412587 0.83908
231 SCD 0.411348 0.858824
232 CAJ 0.411348 0.83908
233 2MC 0.411348 0.802198
234 128 0.41129 0.75
235 4UW 0.41129 0.829268
236 7D7 0.411111 0.736842
237 DAL AMP 0.410714 0.87013
238 COF 0.409722 0.820225
239 CA8 0.409722 0.760417
240 ITT 0.409524 0.905405
241 A1S 0.408451 0.83908
242 3HC 0.408451 0.848837
243 KGJ 0.408451 0.784946
244 MLC 0.408451 0.83908
245 4UV 0.408333 0.860759
246 1CZ 0.408163 0.829545
247 S0N 0.408163 0.83908
248 NAD 0.407692 0.894737
249 A3G 0.405941 0.792208
250 AOC 0.405941 0.789474
251 CAA 0.405594 0.848837
252 SO5 0.405594 0.752577
253 MCA 0.405594 0.829545
254 COO 0.405594 0.83908
255 LCV 0.405594 0.752577
256 YE1 0.405594 0.848837
257 BT5 0.40458 0.86747
258 HXC 0.40411 0.820225
259 GRA 0.40411 0.83908
260 YLP 0.403226 0.855422
261 YXR 0.402778 0.760417
262 MC4 0.402778 0.793478
263 YXS 0.402778 0.760417
264 2CP 0.402778 0.829545
265 AS 0.401961 0.871795
266 GA7 0.401639 0.896104
267 A3D 0.401515 0.883117
268 YNC 0.401316 0.829545
269 1GZ 0.4 0.829545
270 KFV 0.4 0.768421
271 BYC 0.4 0.83908
272 HGG 0.4 0.83908
273 IRC 0.4 0.848837
274 KGA 0.4 0.776596
275 COW 0.4 0.829545
276 2KQ 0.4 0.820225
277 3CP 0.4 0.83908
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WZM; Ligand: NA7; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2wzm.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BGS NDP 48.7633
Pocket No.: 2; Query (leader) PDB : 2WZM; Ligand: NA7; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2wzm.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BGS NDP 48.7633
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