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 (2D)
Ligand no: 1; Ligand: NA7; Similar ligands found: 283
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 NJP 0.610619 0.909091
14 ODP 0.610619 0.875
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 DG1 0.560976 0.886076
20 1DG 0.560976 0.886076
21 BA3 0.55914 0.932432
22 PAP 0.556701 0.945205
23 AGS 0.556701 0.909091
24 7L1 0.556452 0.829545
25 HQG 0.554455 0.945946
26 B4P 0.553191 0.932432
27 ADP 0.553191 0.958904
28 AP5 0.553191 0.932432
29 NAP 0.552846 0.907895
30 HEJ 0.552083 0.958904
31 ATP 0.552083 0.958904
32 OVE 0.549451 0.87013
33 TAP 0.548387 0.873418
34 AN2 0.547368 0.945946
35 5FA 0.546392 0.958904
36 2A5 0.546392 0.933333
37 AQP 0.546392 0.958904
38 NA0 0.544 0.896104
39 AVV 0.543689 0.935065
40 ENP 0.542857 0.883117
41 3OD 0.53271 0.907895
42 KMQ 0.53211 0.896104
43 AT4 0.53125 0.921053
44 V3L 0.53 0.932432
45 OAD 0.528302 0.907895
46 PO4 PO4 A A A A PO4 0.528302 0.866667
47 9X8 0.528302 0.884615
48 A3P 0.526316 0.931507
49 M33 0.525773 0.92
50 7D4 0.525773 0.894737
51 AD9 0.525253 0.933333
52 A1R 0.52381 0.947368
53 ADQ 0.52381 0.907895
54 CO7 0.522727 0.83908
55 ACP 0.520408 0.959459
56 7D3 0.515789 0.894737
57 ANP 0.514852 0.933333
58 ACQ 0.514852 0.959459
59 0WD 0.512397 0.886076
60 3AM 0.51087 0.891892
61 PPS 0.509804 0.841463
62 A3R 0.509434 0.947368
63 A 0.505376 0.931507
64 AMP 0.505376 0.931507
65 6YZ 0.5 0.959459
66 3AT 0.5 0.958904
67 ADX 0.494949 0.841463
68 CA0 0.494949 0.907895
69 BIS 0.490909 0.897436
70 JNT 0.490741 0.959459
71 ATF 0.490385 0.921053
72 CUU 0.49 0.958904
73 KG4 0.49 0.907895
74 50T 0.49 0.92
75 ABM 0.489583 0.881579
76 45A 0.489583 0.881579
77 7D5 0.48913 0.868421
78 NMN AMP PO4 0.487805 0.8375
79 DTP 0.485437 0.945946
80 APC 0.485149 0.972973
81 PRX 0.485149 0.883117
82 NAI 0.483051 0.873418
83 OMR 0.478992 0.865854
84 AV2 0.47619 0.881579
85 DAT 0.475248 0.945946
86 5SV 0.472222 0.8625
87 8LH 0.471698 0.871795
88 TAT 0.471154 0.921053
89 T99 0.471154 0.921053
90 NAX 0.470588 0.864198
91 SRA 0.46875 0.883117
92 AMP MG 0.46875 0.891892
93 5AL 0.466667 0.894737
94 8LE 0.466667 0.860759
95 AU1 0.465347 0.933333
96 AP2 0.464646 0.972973
97 A12 0.464646 0.972973
98 00A 0.463636 0.85
99 QA7 0.462963 0.860759
100 UPA 0.46281 0.873418
101 AP0 0.46281 0.8625
102 6V0 0.458333 0.8625
103 TXD 0.458333 0.897436
104 DND 0.458333 0.896104
105 SRP 0.457944 0.896104
106 9BG 0.456 0.8625
107 ADP MG 0.455446 0.905405
108 ADP BEF 0.455446 0.905405
109 PAJ 0.454545 0.851852
110 4AD 0.454545 0.909091
111 TXE 0.454545 0.897436
112 N01 0.453125 0.87013
113 RBY 0.451923 0.946667
114 ADV 0.451923 0.946667
115 139 0.451613 0.8875
116 DLL 0.45045 0.894737
117 AHX 0.45045 0.886076
118 48N 0.45 0.886076
119 DCA 0.449612 0.858824
120 ETB 0.449612 0.825581
121 8LQ 0.449541 0.896104
122 AFH 0.449153 0.875
123 LQJ 0.448276 0.881579
124 APX 0.447368 0.873418
125 APU 0.447154 0.860759
126 UP5 0.446281 0.884615
127 PUA 0.446154 0.898734
128 OZV 0.445455 0.932432
129 8QN 0.445455 0.894737
130 OOB 0.445455 0.894737
131 DQV 0.445378 0.92
132 DDS 0.443396 0.893333
133 CC5 0.443182 0.808219
134 COA 0.442748 0.858824
135 0T1 0.442748 0.858824
136 PR8 0.442478 0.8875
137 G2R 0.442478 0.923077
138 AMO 0.441441 0.921053
139 G3A 0.440678 0.886076
140 ADJ 0.44 0.865854
141 NDO 0.439394 0.883117
142 V2G 0.439252 0.910256
143 FYA 0.438596 0.92
144 TXA 0.438596 0.896104
145 NB8 0.438596 0.886076
146 1ZZ 0.438596 0.853659
147 PTJ 0.438596 0.8625
148 RAB 0.438202 0.810811
149 ADN 0.438202 0.810811
150 XYA 0.438202 0.810811
151 ADP PO3 0.438095 0.905405
152 APC MG 0.438095 0.906667
153 ATP MG 0.438095 0.905405
154 G5P 0.436975 0.886076
155 AR6 AR6 0.436975 0.881579
156 MAP 0.436364 0.909091
157 ANP MG 0.435185 0.894737
158 DA 0.434343 0.918919
159 D5M 0.434343 0.918919
160 80F 0.434109 0.833333
161 BEF ADP 0.433962 0.881579
162 G2Q 0.433628 0.923077
163 ADP BMA 0.433628 0.883117
164 3UK 0.433628 0.883117
165 GTA 0.433333 0.853659
166 F2R 0.433071 0.855422
167 AMX 0.432836 0.869048
168 30N 0.432836 0.784946
169 CAO 0.432836 0.829545
170 COS 0.432836 0.83908
171 5AS 0.431373 0.772727
172 9SN 0.431034 0.839506
173 WAQ 0.429825 0.922078
174 B5V 0.429825 0.871795
175 LAD 0.429825 0.875
176 COD 0.429688 0.847059
177 BTX 0.429688 0.878049
178 CMX 0.42963 0.858824
179 SCO 0.42963 0.858824
180 T5A 0.428571 0.878049
181 LMS 0.428571 0.797619
182 CA6 0.427536 0.760417
183 L3W 0.427419 0.896104
184 4TC 0.427419 0.886076
185 B5Y 0.42735 0.860759
186 SON 0.427184 0.946667
187 ACO 0.426471 0.829545
188 FCX 0.426471 0.829545
189 FAM 0.426471 0.83908
190 ME8 0.426087 0.831325
191 CNA 0.425197 0.896104
192 NVA 2AD 0.424528 0.753086
193 101 0.424242 0.893333
194 A4P 0.424 0.813953
195 XAH 0.423729 0.853659
196 GGZ 0.423423 0.795181
197 HAX 0.423358 0.83908
198 ALF ADP 0.422018 0.8375
199 VO4 ADP 0.422018 0.907895
200 3KK 0.42029 0.83908
201 FYN 0.42029 0.858824
202 9ZD 0.419643 0.873418
203 9ZA 0.419643 0.873418
204 2VA 0.419048 0.769231
205 1HE 0.41844 0.820225
206 IVC 0.41844 0.848837
207 BCO 0.41844 0.83908
208 LAQ 0.418033 0.853659
209 CO8 0.417808 0.820225
210 J4G 0.417391 0.909091
211 MCD 0.417266 0.83908
212 OXK 0.417266 0.83908
213 SOP 0.417266 0.83908
214 YZS 0.417266 0.760417
215 KGP 0.417266 0.760417
216 COK 0.417266 0.83908
217 GAP 0.416667 0.858974
218 B5M 0.415254 0.860759
219 FA5 0.415254 0.896104
220 ATP A 0.415254 0.893333
221 ATP A A A 0.415254 0.893333
222 UCC 0.414966 0.820225
223 DCC 0.414966 0.820225
224 5F9 0.414966 0.820225
225 ST9 0.414966 0.820225
226 MYA 0.414966 0.820225
227 MFK 0.414966 0.820225
228 38V 0.414815 0.9
229 1VU 0.414286 0.829545
230 CO6 0.414286 0.83908
231 CMC 0.414286 0.83908
232 NMX 0.414286 0.793478
233 4UU 0.413223 0.860759
234 DZ4 0.412844 0.921053
235 SCA 0.412587 0.83908
236 SCD 0.411348 0.858824
237 CAJ 0.411348 0.83908
238 NDP DTT 0.411348 0.833333
239 2MC 0.411348 0.802198
240 128 0.41129 0.75
241 4UW 0.41129 0.829268
242 7D7 0.411111 0.736842
243 DAL AMP 0.410714 0.87013
244 CA8 0.409722 0.760417
245 COF 0.409722 0.820225
246 ITT 0.409524 0.905405
247 A1S 0.408451 0.83908
248 KGJ 0.408451 0.784946
249 MLC 0.408451 0.83908
250 3HC 0.408451 0.848837
251 4UV 0.408333 0.860759
252 1CZ 0.408163 0.829545
253 S0N 0.408163 0.83908
254 NAD 0.407692 0.894737
255 A3G 0.405941 0.792208
256 AOC 0.405941 0.789474
257 SO5 0.405594 0.752577
258 COO 0.405594 0.83908
259 LCV 0.405594 0.752577
260 YE1 0.405594 0.848837
261 MCA 0.405594 0.829545
262 CAA 0.405594 0.848837
263 BT5 0.40458 0.86747
264 GRA 0.40411 0.83908
265 HXC 0.40411 0.820225
266 YLP 0.403226 0.855422
267 2CP 0.402778 0.829545
268 MC4 0.402778 0.793478
269 YXS 0.402778 0.760417
270 YXR 0.402778 0.760417
271 AS 0.401961 0.871795
272 GA7 0.401639 0.896104
273 A3D 0.401515 0.883117
274 YNC 0.401316 0.829545
275 1GZ 0.4 0.829545
276 BYC 0.4 0.83908
277 3CP 0.4 0.83908
278 KFV 0.4 0.768421
279 KGA 0.4 0.776596
280 HGG 0.4 0.83908
281 IRC 0.4 0.848837
282 2KQ 0.4 0.820225
283 COW 0.4 0.829545
Similar Ligands (3D)
Ligand no: 1; Ligand: NA7; Similar ligands found: 0
No: Ligand Similarity coefficient
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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