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: 241
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 AR6 0.5625 0.932432
18 APR 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 AP5 0.553191 0.932432
27 B4P 0.553191 0.932432
28 ADP 0.553191 0.958904
29 NAP 0.552846 0.907895
30 ATP 0.552083 0.958904
31 OVE 0.549451 0.87013
32 TAP 0.548387 0.873418
33 AN2 0.547368 0.945946
34 5FA 0.546392 0.958904
35 2A5 0.546392 0.933333
36 AQP 0.546392 0.958904
37 NA0 0.544 0.896104
38 AVV 0.543689 0.935065
39 ENP 0.542857 0.883117
40 3OD 0.53271 0.907895
41 V3L 0.53 0.932432
42 PO4 PO4 A A A A PO4 0.528302 0.866667
43 OAD 0.528302 0.907895
44 A3P 0.526316 0.931507
45 7D4 0.525773 0.894737
46 M33 0.525773 0.92
47 AD9 0.525253 0.933333
48 A1R 0.52381 0.947368
49 ADQ 0.52381 0.907895
50 CO7 0.522727 0.83908
51 ACP 0.520408 0.959459
52 7D3 0.515789 0.894737
53 ACQ 0.514852 0.959459
54 ANP 0.514852 0.933333
55 0WD 0.512397 0.886076
56 3AM 0.51087 0.891892
57 PPS 0.509804 0.841463
58 AMP 0.505376 0.931507
59 A 0.505376 0.931507
60 3AT 0.5 0.958904
61 ADX 0.494949 0.841463
62 CA0 0.494949 0.907895
63 BIS 0.490909 0.897436
64 ATF 0.490385 0.921053
65 50T 0.49 0.92
66 ABM 0.489583 0.881579
67 7D5 0.48913 0.868421
68 NMN AMP PO4 0.487805 0.8375
69 DTP 0.485437 0.945946
70 APC 0.485149 0.972973
71 PRX 0.485149 0.883117
72 NAI 0.483051 0.873418
73 OMR 0.478992 0.865854
74 AV2 0.47619 0.881579
75 DAT 0.475248 0.945946
76 5SV 0.472222 0.8625
77 TAT 0.471154 0.921053
78 NAX 0.470588 0.864198
79 SRA 0.46875 0.883117
80 5AL 0.466667 0.894737
81 AU1 0.465347 0.933333
82 A12 0.464646 0.972973
83 AP2 0.464646 0.972973
84 AMP MG 0.463918 0.857143
85 00A 0.463636 0.85
86 UPA 0.46281 0.873418
87 AP0 0.46281 0.8625
88 NXX 0.458333 0.896104
89 DND 0.458333 0.896104
90 TXD 0.458333 0.897436
91 6V0 0.458333 0.8625
92 SRP 0.457944 0.896104
93 4AD 0.454545 0.909091
94 PAJ 0.454545 0.851852
95 TXE 0.454545 0.897436
96 N01 0.453125 0.87013
97 ADV 0.451923 0.946667
98 RBY 0.451923 0.946667
99 139 0.451613 0.8875
100 ADP MG 0.45098 0.87013
101 DLL 0.45045 0.894737
102 AHX 0.45045 0.886076
103 48N 0.45 0.886076
104 DCA 0.449612 0.858824
105 ETB 0.449612 0.825581
106 AFH 0.449153 0.875
107 APX 0.447368 0.873418
108 APU 0.447154 0.860759
109 ADP BEF 0.446602 0.848101
110 BEF ADP 0.446602 0.848101
111 UP5 0.446281 0.884615
112 PUA 0.446154 0.898734
113 OOB 0.445455 0.894737
114 8QN 0.445455 0.894737
115 DDS 0.443396 0.893333
116 CC5 0.443182 0.808219
117 COA 0.442748 0.858824
118 0T1 0.442748 0.858824
119 PR8 0.442478 0.8875
120 G2R 0.442478 0.923077
121 AMO 0.441441 0.921053
122 G3A 0.440678 0.886076
123 ADJ 0.44 0.865854
124 NDO 0.439394 0.883117
125 NB8 0.438596 0.886076
126 TXA 0.438596 0.896104
127 FYA 0.438596 0.92
128 1ZZ 0.438596 0.853659
129 PTJ 0.438596 0.8625
130 XYA 0.438202 0.810811
131 ADN 0.438202 0.810811
132 RAB 0.438202 0.810811
133 ADP PO3 0.438095 0.905405
134 G5P 0.436975 0.886076
135 AR6 AR6 0.436975 0.881579
136 MAP 0.436364 0.909091
137 DA 0.434343 0.918919
138 D5M 0.434343 0.918919
139 ATP MG 0.433962 0.87013
140 G2Q 0.433628 0.923077
141 ADP BMA 0.433628 0.883117
142 3UK 0.433628 0.883117
143 GTA 0.433333 0.853659
144 COS 0.432836 0.83908
145 AMX 0.432836 0.869048
146 30N 0.432836 0.784946
147 CAO 0.432836 0.829545
148 5AS 0.431373 0.772727
149 ANP MG 0.431193 0.860759
150 9SN 0.431034 0.839506
151 WAQ 0.429825 0.922078
152 LAD 0.429825 0.875
153 BTX 0.429688 0.878049
154 COD 0.429688 0.847059
155 CMX 0.42963 0.858824
156 SCO 0.42963 0.858824
157 T5A 0.428571 0.878049
158 CA6 0.427536 0.760417
159 4TC 0.427419 0.886076
160 SON 0.427184 0.946667
161 ACO 0.426471 0.829545
162 FAM 0.426471 0.83908
163 FCX 0.426471 0.829545
164 ME8 0.426087 0.831325
165 CNA 0.425197 0.896104
166 101 0.424242 0.893333
167 A4P 0.424 0.813953
168 XAH 0.423729 0.853659
169 GGZ 0.423423 0.795181
170 HAX 0.423358 0.83908
171 ALF ADP 0.422018 0.8375
172 ADP ALF 0.422018 0.8375
173 FYN 0.42029 0.858824
174 3KK 0.42029 0.83908
175 2VA 0.419048 0.769231
176 IVC 0.41844 0.848837
177 1HE 0.41844 0.820225
178 BCO 0.41844 0.83908
179 VO4 ADP 0.418182 0.894737
180 ADP VO4 0.418182 0.894737
181 LAQ 0.418033 0.853659
182 CO8 0.417808 0.820225
183 A A 0.417391 0.906667
184 SOP 0.417266 0.83908
185 COK 0.417266 0.83908
186 MCD 0.417266 0.83908
187 OXK 0.417266 0.83908
188 GAP 0.416667 0.858974
189 YAP 0.415254 0.884615
190 FA5 0.415254 0.896104
191 ATP A A A 0.415254 0.893333
192 MYA 0.414966 0.820225
193 5F9 0.414966 0.820225
194 MFK 0.414966 0.820225
195 DCC 0.414966 0.820225
196 ST9 0.414966 0.820225
197 UCC 0.414966 0.820225
198 CO6 0.414286 0.83908
199 CMC 0.414286 0.83908
200 1VU 0.414286 0.829545
201 NMX 0.414286 0.793478
202 4UU 0.413223 0.860759
203 SCA 0.412587 0.83908
204 2MC 0.411348 0.802198
205 CAJ 0.411348 0.83908
206 SCD 0.411348 0.858824
207 4UW 0.41129 0.829268
208 128 0.41129 0.75
209 7D7 0.411111 0.736842
210 CA8 0.409722 0.760417
211 COF 0.409722 0.820225
212 ITT 0.409524 0.905405
213 MLC 0.408451 0.83908
214 3HC 0.408451 0.848837
215 A1S 0.408451 0.83908
216 4UV 0.408333 0.860759
217 1CZ 0.408163 0.829545
218 S0N 0.408163 0.83908
219 NAD 0.407692 0.894737
220 AOC 0.405941 0.789474
221 A3G 0.405941 0.792208
222 YE1 0.405594 0.848837
223 CAA 0.405594 0.848837
224 MCA 0.405594 0.829545
225 COO 0.405594 0.83908
226 BT5 0.40458 0.86747
227 GRA 0.40411 0.83908
228 HXC 0.40411 0.820225
229 YLP 0.403226 0.855422
230 2CP 0.402778 0.829545
231 MC4 0.402778 0.793478
232 AS 0.401961 0.871795
233 A3D 0.401515 0.883117
234 YNC 0.401316 0.829545
235 IRC 0.4 0.848837
236 1GZ 0.4 0.829545
237 HGG 0.4 0.83908
238 2KQ 0.4 0.820225
239 3CP 0.4 0.83908
240 BYC 0.4 0.83908
241 COW 0.4 0.829545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WZM; Ligand: NA7; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 2wzm.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q3F TLA 0.01231 0.42126 None
2 5ECP ATP 0.02278 0.40194 3.18021
3 5ECP JAA 0.02175 0.40194 3.18021
4 5ECP MET 0.02175 0.40194 3.18021
5 4L80 OXL 0.004013 0.44428 3.53357
6 5U5G NAP 0.01303 0.40227 3.53357
7 4K79 GAL A2G 0.01513 0.41171 3.63636
8 3JUC PCA 0.02077 0.40969 3.92157
9 2P69 PLP 0.003614 0.44512 4.24028
10 2Q1W NAD 0.01512 0.40412 4.59364
11 1D1T NAD 0.01437 0.40159 4.59364
12 3CV2 OXL 0.01176 0.41755 4.947
13 3R6K FUC GAL GLA 0.02603 0.40572 4.947
14 1D8C GLV 0.001642 0.45271 5.30035
15 1UWK URO 0.01361 0.41783 5.30035
16 1UWK NAD 0.01361 0.41783 5.30035
17 2RCU BUJ 0.0365 0.40167 5.30035
18 3KL3 GCU 0.01593 0.40438 5.65371
19 3B9Q MLI 0.01014 0.42847 6.00707
20 5FJJ MAN 0.0004631 0.49009 6.71378
21 2PZM UDP 0.0142 0.41524 7.42049
22 2PZM NAD 0.0142 0.41524 7.42049
23 2VBQ BSJ 0.009644 0.41423 7.87879
24 1HE1 AF3 0.02155 0.40575 8.14815
25 3L8H FX1 0.01593 0.42331 8.93855
26 1V35 NAI 0.01323 0.41492 9.54064
27 2J5V PCA 0.004659 0.4471 14.841
28 1PZ0 NAP 0.0004105 0.45527 24.0283
29 5T79 NDP 0.000000406 0.60284 24.735
30 1GVE NAP 0.000003513 0.57028 24.735
31 2BP1 NDP 0.000008 0.55561 24.735
32 1YNQ NDP 0.000002382 0.56633 25.4417
33 2C91 NAP 0.000006312 0.56033 25.7951
34 1PZ1 NAP 0.00003351 0.51516 27.5618
35 1EXB NDP 0.0000002103 0.62615 28.9753
36 3EAU PDN 0.0000003615 0.62088 28.9753
37 4JTA NAP 0.0000002229 0.47793 28.9753
38 3EAU NDP 0.01225 0.46522 28.9753
39 1LQA NDP 0.00000006133 0.65261 35.689
40 3H7U NAP 0.00000001186 0.67403 48.4099
41 3KRB NAP 0.0000001761 0.62134 48.4099
42 2BGS NDP 0.000000002243 0.71155 48.7633
Pocket No.: 2; Query (leader) PDB : 2WZM; Ligand: NA7; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 2wzm.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J56 FAD 0.02527 0.40136 2.82686
2 3IID APR 0.007202 0.40926 3.31754
3 1U3U BNF 0.003737 0.43821 7.42049
4 1U3U NAD 0.003737 0.43821 7.42049
5 1GXU 2HP 0.01217 0.4122 8.79121
6 5EB4 FAD 0.01104 0.41457 11.6608
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