Receptor
PDB id Resolution Class Description Source Keywords
5GWT 1.9 Å EC: 1.-.-.- 4-HYDROXYISOLEUCINE DEHYDROGENASE MUTANT COMPLEXED WITH NADH SUCCINATE BACILLUS THURINGIENSIS NADH-DEPENDENT SHORT-CHAIN DEHYDROGENASE REDUCTASE OXIDO
Ref.: ENGINEERING A SHORT-CHAIN DEHYDROGENASE/REDUCTASE F STEREOSELECTIVE PRODUCTION OF (2S,3R,4S)-4-HYDROXYI WITH THREE ASYMMETRIC CENTERS. SCI REP V. 7 13703 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN A:302;
D:301;
C:301;
B:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
NAD B:301;
C:302;
D:302;
A:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GWT 1.9 Å EC: 1.-.-.- 4-HYDROXYISOLEUCINE DEHYDROGENASE MUTANT COMPLEXED WITH NADH SUCCINATE BACILLUS THURINGIENSIS NADH-DEPENDENT SHORT-CHAIN DEHYDROGENASE REDUCTASE OXIDO
Ref.: ENGINEERING A SHORT-CHAIN DEHYDROGENASE/REDUCTASE F STEREOSELECTIVE PRODUCTION OF (2S,3R,4S)-4-HYDROXYI WITH THREE ASYMMETRIC CENTERS. SCI REP V. 7 13703 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 5GWS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5GWT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5GWR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5GWS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5GWT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5GWR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 5GWS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5GWT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5GWR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Ligand no: 2; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5GWT; Ligand: SIN; Similar sites found with APoc: 43
This union binding pocket(no: 1) in the query (biounit: 5gwt.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 2DKN NAI 20
2 1XSE NDP 29.4964
3 2BD0 NAP 33.6066
4 1W8D NAP 34.5324
5 1W73 NAP 34.5324
6 1U7T NAD 34.8659
7 1W6U NAP 35.6115
8 3ZV6 4HB 35.6115
9 3ZV6 NAD 35.6115
10 2GDZ NAD 36.7041
11 1E3W NAD 37.1647
12 1E6W NAD 37.3077
13 2B4Q NAP 39.8551
14 6CI9 NAP 40.5405
15 3RKR NAP 42.7481
16 1XKQ NDP 42.8058
17 1XHL NDP 43.8849
18 1AE1 NAP 44.3223
19 1H5Q NAP 44.9057
20 1GEG NAD 45.3125
21 1VL8 NAP 45.3184
22 5OVL NAP 45.3237
23 5EJ2 NAD 45.3237
24 5O42 NAD 45.6204
25 5O42 9JW 45.6204
26 5O42 BGC 45.6204
27 1X1T NAD 45.7692
28 5B4T 3HR 45.7692
29 5B4T NAD 45.7692
30 2AE2 PTO 45.7692
31 2AE2 NAP 45.7692
32 3ICC NAP 45.8824
33 1ZEM NAD 46.9466
34 2DTX BMA 46.9697
35 2Q2V NAD 47.0588
36 4ZA2 NAD 47.4308
37 5Z2L NDP 48.1633
38 3NUG NAD 48.583
39 4CQM NAP 48.659
40 3AY6 NAI 48.6989
41 1GEE NAD 49.0421
42 1NFQ NAI 49.2308
43 4URF NAD 49.5968
44 1PR9 NAP 50
45 3D3W NAP 50
46 4QED NAP 50
Pocket No.: 2; Query (leader) PDB : 5GWT; Ligand: NAD; Similar sites found with APoc: 48
This union binding pocket(no: 2) in the query (biounit: 5gwt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3O26 NDP 8.63309
2 2DKN NAI 20
3 1XSE NDP 29.4964
4 4K26 NDP 30.9353
5 2BD0 NAP 33.6066
6 1W8D NAP 34.5324
7 1W73 NAP 34.5324
8 1U7T NAD 34.8659
9 1W6U NAP 35.6115
10 3ZV6 4HB 35.6115
11 3ZV6 NAD 35.6115
12 2GDZ NAD 36.7041
13 1E3W NAD 37.1647
14 1E6W NAD 37.3077
15 2B4Q NAP 39.8551
16 3AFN NAP 39.9225
17 3QWI NAP 40.3704
18 6CI9 NAP 40.5405
19 3V1U NAD 40.6475
20 1XKQ NDP 42.8058
21 1FK8 NAD 43.1907
22 6F9Q NAD 43.3824
23 1XHL NDP 43.8849
24 1AE1 NAP 44.3223
25 1H5Q NAP 44.9057
26 1GEG NAD 45.3125
27 1VL8 NAP 45.3184
28 5EJ2 NAD 45.3237
29 5OVL NAP 45.3237
30 5O42 NAD 45.6204
31 5O42 9JW 45.6204
32 5O42 BGC 45.6204
33 2AE2 NAP 45.7692
34 1X1T NAD 45.7692
35 5B4T 3HR 45.7692
36 5B4T NAD 45.7692
37 3ICC NAP 45.8824
38 1ZEM NAD 46.9466
39 2Q2V NAD 47.0588
40 4ZA2 NAD 47.4308
41 5Z2L NDP 48.1633
42 3NUG NAD 48.583
43 4CQM NAP 48.659
44 3AY6 NAI 48.6989
45 3AY6 BGC 48.6989
46 1GEE NAD 49.0421
47 1NFQ NAI 49.2308
48 4URF NAD 49.5968
49 1PR9 NAP 50
50 3D3W NAP 50
51 4QED NAP 50
Pocket No.: 3; Query (leader) PDB : 5GWT; Ligand: NAD; 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: 5gwt.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5GWT; Ligand: SIN; 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: 5gwt.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5GWT; Ligand: SIN; 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: 5gwt.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5GWT; Ligand: NAD; 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: 5gwt.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5GWT; Ligand: SIN; 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: 5gwt.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5GWT; Ligand: NAD; 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: 5gwt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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