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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;
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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: 254
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 AGS 0.556701 0.909091
24 SAP 0.556701 0.909091
25 PAP 0.556701 0.945205
26 7L1 0.556452 0.829545
27 B4P 0.553191 0.932432
28 AP5 0.553191 0.932432
29 ADP 0.553191 0.958904
30 NAP 0.552846 0.907895
31 HEJ 0.552083 0.958904
32 ATP 0.552083 0.958904
33 OVE 0.549451 0.87013
34 TAP 0.548387 0.873418
35 AN2 0.547368 0.945946
36 AQP 0.546392 0.958904
37 2A5 0.546392 0.933333
38 5FA 0.546392 0.958904
39 NA0 0.544 0.896104
40 AVV 0.543689 0.935065
41 ENP 0.542857 0.883117
42 3OD 0.53271 0.907895
43 AT4 0.53125 0.921053
44 V3L 0.53 0.932432
45 PO4 PO4 A A A A PO4 0.528302 0.866667
46 OAD 0.528302 0.907895
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 CA0 0.494949 0.907895
68 ADX 0.494949 0.841463
69 BIS 0.490909 0.897436
70 ATF 0.490385 0.921053
71 50T 0.49 0.92
72 ABM 0.489583 0.881579
73 7D5 0.48913 0.868421
74 NMN AMP PO4 0.487805 0.8375
75 DTP 0.485437 0.945946
76 APC 0.485149 0.972973
77 PRX 0.485149 0.883117
78 NAI 0.483051 0.873418
79 OMR 0.478992 0.865854
80 AV2 0.47619 0.881579
81 DAT 0.475248 0.945946
82 5SV 0.472222 0.8625
83 TAT 0.471154 0.921053
84 T99 0.471154 0.921053
85 NAX 0.470588 0.864198
86 SRA 0.46875 0.883117
87 5AL 0.466667 0.894737
88 AU1 0.465347 0.933333
89 AP2 0.464646 0.972973
90 A12 0.464646 0.972973
91 00A 0.463636 0.85
92 UPA 0.46281 0.873418
93 AP0 0.46281 0.8625
94 6V0 0.458333 0.8625
95 TXD 0.458333 0.897436
96 NXX 0.458333 0.896104
97 DND 0.458333 0.896104
98 SRP 0.457944 0.896104
99 TXE 0.454545 0.897436
100 4AD 0.454545 0.909091
101 PAJ 0.454545 0.851852
102 N01 0.453125 0.87013
103 ADV 0.451923 0.946667
104 RBY 0.451923 0.946667
105 139 0.451613 0.8875
106 DLL 0.45045 0.894737
107 AHX 0.45045 0.886076
108 48N 0.45 0.886076
109 DCA 0.449612 0.858824
110 ETB 0.449612 0.825581
111 AFH 0.449153 0.875
112 APX 0.447368 0.873418
113 APU 0.447154 0.860759
114 UP5 0.446281 0.884615
115 PUA 0.446154 0.898734
116 OOB 0.445455 0.894737
117 8QN 0.445455 0.894737
118 DQV 0.445378 0.92
119 DDS 0.443396 0.893333
120 CC5 0.443182 0.808219
121 0T1 0.442748 0.858824
122 COA 0.442748 0.858824
123 PR8 0.442478 0.8875
124 G2R 0.442478 0.923077
125 AMO 0.441441 0.921053
126 G3A 0.440678 0.886076
127 ADJ 0.44 0.865854
128 NDO 0.439394 0.883117
129 TXA 0.438596 0.896104
130 NB8 0.438596 0.886076
131 PTJ 0.438596 0.8625
132 FYA 0.438596 0.92
133 1ZZ 0.438596 0.853659
134 RAB 0.438202 0.810811
135 XYA 0.438202 0.810811
136 ADN 0.438202 0.810811
137 ADP PO3 0.438095 0.905405
138 AR6 AR6 0.436975 0.881579
139 G5P 0.436975 0.886076
140 MAP 0.436364 0.909091
141 D5M 0.434343 0.918919
142 DA 0.434343 0.918919
143 80F 0.434109 0.833333
144 ADP BMA 0.433628 0.883117
145 3UK 0.433628 0.883117
146 G2Q 0.433628 0.923077
147 GTA 0.433333 0.853659
148 F2R 0.433071 0.855422
149 AMX 0.432836 0.869048
150 30N 0.432836 0.784946
151 COS 0.432836 0.83908
152 CAO 0.432836 0.829545
153 5AS 0.431373 0.772727
154 9SN 0.431034 0.839506
155 B5V 0.429825 0.871795
156 WAQ 0.429825 0.922078
157 LAD 0.429825 0.875
158 BTX 0.429688 0.878049
159 COD 0.429688 0.847059
160 SCO 0.42963 0.858824
161 CMX 0.42963 0.858824
162 T5A 0.428571 0.878049
163 LMS 0.428571 0.797619
164 CA6 0.427536 0.760417
165 4TC 0.427419 0.886076
166 B5Y 0.42735 0.860759
167 SON 0.427184 0.946667
168 FCX 0.426471 0.829545
169 ACO 0.426471 0.829545
170 FAM 0.426471 0.83908
171 ME8 0.426087 0.831325
172 CNA 0.425197 0.896104
173 NVA 2AD 0.424528 0.753086
174 101 0.424242 0.893333
175 A4P 0.424 0.813953
176 XAH 0.423729 0.853659
177 GGZ 0.423423 0.795181
178 HAX 0.423358 0.83908
179 ADP ALF 0.422018 0.8375
180 ALF ADP 0.422018 0.8375
181 3KK 0.42029 0.83908
182 FYN 0.42029 0.858824
183 9ZA 0.419643 0.873418
184 9ZD 0.419643 0.873418
185 2VA 0.419048 0.769231
186 1HE 0.41844 0.820225
187 BCO 0.41844 0.83908
188 IVC 0.41844 0.848837
189 VO4 ADP 0.418182 0.894737
190 ADP VO4 0.418182 0.894737
191 LAQ 0.418033 0.853659
192 CO8 0.417808 0.820225
193 A A 0.417391 0.906667
194 MCD 0.417266 0.83908
195 SOP 0.417266 0.83908
196 COK 0.417266 0.83908
197 OXK 0.417266 0.83908
198 GAP 0.416667 0.858974
199 ATP A A A 0.415254 0.893333
200 FA5 0.415254 0.896104
201 B5M 0.415254 0.860759
202 YAP 0.415254 0.884615
203 MFK 0.414966 0.820225
204 5F9 0.414966 0.820225
205 UCC 0.414966 0.820225
206 DCC 0.414966 0.820225
207 ST9 0.414966 0.820225
208 MYA 0.414966 0.820225
209 NMX 0.414286 0.793478
210 1VU 0.414286 0.829545
211 CMC 0.414286 0.83908
212 CO6 0.414286 0.83908
213 4UU 0.413223 0.860759
214 SCA 0.412587 0.83908
215 SCD 0.411348 0.858824
216 2MC 0.411348 0.802198
217 CAJ 0.411348 0.83908
218 128 0.41129 0.75
219 4UW 0.41129 0.829268
220 7D7 0.411111 0.736842
221 DAL AMP 0.410714 0.87013
222 CA8 0.409722 0.760417
223 COF 0.409722 0.820225
224 ITT 0.409524 0.905405
225 MLC 0.408451 0.83908
226 A1S 0.408451 0.83908
227 3HC 0.408451 0.848837
228 4UV 0.408333 0.860759
229 1CZ 0.408163 0.829545
230 S0N 0.408163 0.83908
231 NAD 0.407692 0.894737
232 A3G 0.405941 0.792208
233 AOC 0.405941 0.789474
234 COO 0.405594 0.83908
235 YE1 0.405594 0.848837
236 CAA 0.405594 0.848837
237 MCA 0.405594 0.829545
238 BT5 0.40458 0.86747
239 HXC 0.40411 0.820225
240 GRA 0.40411 0.83908
241 YLP 0.403226 0.855422
242 2CP 0.402778 0.829545
243 MC4 0.402778 0.793478
244 AS 0.401961 0.871795
245 GA7 0.401639 0.896104
246 A3D 0.401515 0.883117
247 YNC 0.401316 0.829545
248 1GZ 0.4 0.829545
249 3CP 0.4 0.83908
250 2KQ 0.4 0.820225
251 COW 0.4 0.829545
252 HGG 0.4 0.83908
253 BYC 0.4 0.83908
254 IRC 0.4 0.848837
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: 102
This union binding pocket(no: 1) in the query (biounit: 2wzm.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3EGI ADP 0.970874
2 1M2X MCO 1.34529
3 5T96 79J 1.76678
4 1VKJ A3P 1.76678
5 5A04 BGC 1.76678
6 4JCA CIT 1.79641
7 3ITJ CIT 2.4735
8 5L2R LMR 2.4735
9 5E5U MLI 2.51256
10 5GVR LMR 2.5641
11 4L9Z OXL 2.82686
12 4ZRN NAD 2.82686
13 4IF4 BEF 2.88462
14 2YN4 39J 2.9661
15 3K5I AIR 3.18021
16 5ECP JAA 3.18021
17 5ECP MET 3.18021
18 5ECP ATP 3.18021
19 1L7N ALF 3.31754
20 5OF1 SAL 3.33333
21 5NTP 98E 3.36134
22 5NM7 GLY 3.38346
23 6FA4 D1W 3.46821
24 4L80 OXL 3.53357
25 5U5G NAP 3.53357
26 4K79 GAL A2G 3.63636
27 3RS8 ALA TRP LEU PHE GLU ALA 3.88693
28 3EF0 ALF 3.88693
29 3JUC PCA 3.92157
30 2P69 PLP 4.24028
31 4NMC FAD 4.24028
32 1VKF CIT 4.25532
33 1ONI BEZ 4.34783
34 4C2C ALA ALA ALA 4.59364
35 4WOE ADP 4.59364
36 2Q1W NAD 4.59364
37 4C2G ALA ALA ALA ALA 4.59364
38 1D1T NAD 4.59364
39 4V1F BQ1 4.65116
40 3R6K FUC GAL GLA 4.947
41 3CV2 OXL 4.947
42 6H3O FAD 4.947
43 2ZRU FMN 4.947
44 4KVL PLM 5.30035
45 1D8C GLV 5.30035
46 1P7T PYR 5.30035
47 1UWK NAD 5.30035
48 1UWK URO 5.30035
49 4G86 BNT 5.30035
50 2RCU BUJ 5.30035
51 2VVG ADP 5.30035
52 3KL3 GCU 5.65371
53 2BO4 FLC 5.65371
54 3LRE ADP 5.65371
55 2OG2 MLI 6.00707
56 3B9Q MLI 6.00707
57 4IGH 1EA 6.00707
58 4IGH ORO 6.00707
59 4IGH FMN 6.00707
60 2AWN ADP 6.00707
61 5G3L SIA 6.06061
62 5AHN IMP 6.54397
63 5FJJ MAN 6.71378
64 3B8I OXL 6.71378
65 2PZM NAD 7.42049
66 2PZM UDP 7.42049
67 2VBQ BSJ 7.87879
68 5LNE A2G GAL 7.92683
69 1HE1 AF3 8.14815
70 2BVE PH5 8.40336
71 4NAE 1GP 8.44444
72 1YQT ADP 8.83392
73 5YV5 ADP 8.83392
74 3L8H FX1 8.93855
75 1V35 NAI 9.54064
76 3EJ0 11X 10.2041
77 2FKA BEF 10.8527
78 3FGZ BEF 10.9375
79 1NNU TCT 11.7904
80 1NNU NAD 11.7904
81 3IWK NAD 12.7208
82 2C3W GLC GLC GLC GLC 12.7451
83 2FJK 13P 14.1343
84 2J5V PCA 14.841
85 3G2Y GF4 15.9696
86 4USI AKG 20.1299
87 1QH9 LAC 21.5517
88 1PZ0 NAP 24.0283
89 5T79 NDP 24.735
90 1GVE NAP 24.735
91 2BP1 NDP 24.735
92 1YNQ NDP 25.4417
93 2C91 NAP 25.7951
94 1PZ1 NAP 27.5618
95 1EXB NDP 28.9753
96 3EAU NDP 28.9753
97 3EAU PDN 28.9753
98 4JTA NAP 28.9753
99 1LQA NDP 35.689
100 3H7U NAP 48.4099
101 3KRB NAP 48.4099
102 2BGS NDP 48.7633
Pocket No.: 2; Query (leader) PDB : 2WZM; Ligand: NA7; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 2wzm.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF7 ARG 2.4735
2 5HSA FAS 2.4735
3 3QH2 3NM 2.71493
4 4J56 FAD 2.82686
5 1RYD GLC 2.82686
6 2GK6 ADP 3.18021
7 3IID APR 3.31754
8 3LL5 IP8 3.61446
9 6BSW UDP 4.24028
10 1ZK7 FAD 5.30035
11 5ZA2 NXL 5.30035
12 2WEL K88 5.33333
13 5KJW 53C 5.65371
14 5C9P FUC 6.03675
15 5XOY LYS 6.36042
16 4NRT 2NG 6.71378
17 1SBR VIB 7
18 1U3U NAD 7.42049
19 1U3U BNF 7.42049
20 3L8G GMB 8.55615
21 3QX9 ATP 8.69565
22 1GXU 2HP 8.79121
23 5NNS AKR 8.88889
24 1XT8 CYS 9.54064
25 4RDN 6MD 9.58084
26 5EB4 FAD 11.6608
27 1H8P PC 12.844
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