Receptor
PDB id Resolution Class Description Source Keywords
3Q2I 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE WLBA DEHYDROGNASE FROM CHROMOBACTRI VIOLACEUM IN COMPLEX WITH NADH AND UDP-GLCNACA AT 1.50 A RE CHROMOBACTERIUM VIOLACEUM ROSSMANN FOLD DEHYDROGENASE UDP-SUGAR BINDING NAD BINDINGOXIDOREDUCTASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF WLBA BORDETELLA PERTUSSIS AND CHROMOBACTERIUM VIOLACEUM: REQUIRED FOR THE BIOSYNTHESIS OF 2,3-DIACETAMIDO-2,3-DIDEOXY-D-MANNURONIC ACID. BIOCHEMISTRY V. 50 1483 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:352;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
HP7 A:550;
 Valid;
 none;
 submit data
621.337 C17 H25 N3 O18 P2 CC(=O...
NA A:353;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
NAD A:500;
 Valid;
 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
3Q2I 1.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE WLBA DEHYDROGNASE FROM CHROMOBACTRI VIOLACEUM IN COMPLEX WITH NADH AND UDP-GLCNACA AT 1.50 A RE CHROMOBACTERIUM VIOLACEUM ROSSMANN FOLD DEHYDROGENASE UDP-SUGAR BINDING NAD BINDINGOXIDOREDUCTASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF WLBA BORDETELLA PERTUSSIS AND CHROMOBACTERIUM VIOLACEUM: REQUIRED FOR THE BIOSYNTHESIS OF 2,3-DIACETAMIDO-2,3-DIDEOXY-D-MANNURONIC ACID. BIOCHEMISTRY V. 50 1483 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 3Q2I - HP7 C17 H25 N3 O18 P2 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 3Q2K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3Q2I - HP7 C17 H25 N3 O18 P2 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 families.
1 3Q2K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3Q2I - HP7 C17 H25 N3 O18 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HP7; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 HP7 1 1
2 MJZ 0.824742 0.971014
3 UD1 0.793814 0.985294
4 UD2 0.793814 0.985294
5 UGA 0.776596 0.985075
6 UGB 0.776596 0.985075
7 F5G 0.745098 0.985294
8 UD4 0.745098 0.971014
9 F5P 0.745098 0.971014
10 UDZ 0.733333 0.905405
11 UD7 0.708738 0.985294
12 EEB 0.697248 0.957143
13 EPZ 0.688073 0.971014
14 EPU 0.681818 0.957143
15 UFM 0.636364 0.970588
16 GUD 0.636364 0.970588
17 UPG 0.636364 0.970588
18 GDU 0.636364 0.970588
19 UMA 0.635593 0.971014
20 12V 0.633027 0.929577
21 HWU 0.633027 0.929577
22 UDM 0.622642 0.942857
23 UAD 0.617647 0.970588
24 UDX 0.617647 0.970588
25 UD0 0.615385 0.87013
26 USQ 0.605769 0.846154
27 UNP 0.604167 0.914286
28 U2F 0.601942 0.916667
29 UFG 0.601942 0.916667
30 UPF 0.601942 0.916667
31 U20 0.592 0.858974
32 U22 0.592 0.8375
33 U21 0.592 0.858974
34 UDP 0.591398 0.941176
35 UTP 0.589474 0.941176
36 G3N 0.584906 0.942857
37 U5F 0.583333 0.941176
38 4RA 0.575758 0.881579
39 660 0.572816 0.928571
40 URM 0.572816 0.928571
41 UAG 0.571429 0.917808
42 3UC 0.550459 0.916667
43 IUG 0.538462 0.835443
44 UPP 0.533333 0.942029
45 UDH 0.533333 0.842105
46 UPU 0.529412 0.941176
47 U 0.526882 0.926471
48 U5P 0.526882 0.926471
49 UML 0.524138 0.858974
50 44P 0.510417 0.901408
51 2KH 0.504951 0.914286
52 UDP UDP 0.494949 0.911765
53 2QR 0.477941 0.848101
54 Y6W 0.468468 0.890411
55 PMP UD1 0.460993 0.835443
56 UP5 0.456 0.855263
57 C5G 0.443478 0.916667
58 U U 0.438596 0.927536
59 4TC 0.4375 0.833333
60 UUA 0.430108 0.776119
61 URI 0.419355 0.838235
62 CXY 0.415254 0.916667
63 UAG API 0.415094 0.857143
64 2GW 0.414634 0.929577
65 1GW 0.414062 0.891892
66 CSQ 0.409836 0.853333
67 CSV 0.409836 0.853333
68 LSU 0.408696 0.741176
69 CJB 0.40625 0.823529
Ligand no: 2; Ligand: NAD; Similar ligands found: 244
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 ADP MG 0.584906 0.957747
22 A2D 0.576923 0.958333
23 ADP 0.575472 0.931507
24 NGD 0.574803 0.922078
25 BA3 0.566038 0.958333
26 M33 0.564815 0.918919
27 ADP PO3 0.563636 0.957747
28 ATP MG 0.563636 0.957747
29 AP5 0.560748 0.958333
30 B4P 0.560748 0.958333
31 AT4 0.555556 0.894737
32 AN2 0.555556 0.918919
33 GAP 0.553571 0.932432
34 OOB 0.551724 0.972222
35 CA0 0.550459 0.932432
36 9JJ 0.546053 0.898734
37 ACP 0.545455 0.906667
38 HEJ 0.545455 0.931507
39 KG4 0.545455 0.932432
40 ATP 0.545455 0.931507
41 DQV 0.544 0.972222
42 ALF ADP 0.54386 0.883117
43 ADP ALF 0.54386 0.883117
44 DAL AMP 0.543103 0.945205
45 8LQ 0.543103 0.92
46 AQP 0.540541 0.931507
47 AR6 0.540541 0.931507
48 5FA 0.540541 0.931507
49 APR 0.540541 0.931507
50 VO4 ADP 0.53913 0.945205
51 ADP VO4 0.53913 0.945205
52 AGS 0.535714 0.883117
53 AD9 0.535714 0.906667
54 SAP 0.535714 0.883117
55 WAQ 0.533333 0.896104
56 ABM 0.53271 0.905405
57 45A 0.53271 0.905405
58 00A 0.529412 0.921053
59 DLL 0.529412 0.972222
60 ACQ 0.526316 0.906667
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 OAD 0.525 0.932432
64 ADX 0.522523 0.839506
65 8LE 0.521739 0.907895
66 5AL 0.521739 0.945205
67 A1R 0.521008 0.871795
68 9SN 0.520325 0.909091
69 AMP 0.518868 0.930556
70 A 0.518868 0.930556
71 50T 0.517857 0.893333
72 ATF 0.517241 0.894737
73 3OD 0.516393 0.932432
74 1ZZ 0.516393 0.851852
75 SON 0.513514 0.92
76 PRX 0.513274 0.881579
77 SRP 0.512821 0.92
78 8LH 0.512821 0.92
79 6YZ 0.512821 0.906667
80 ADP BMA 0.512397 0.932432
81 9X8 0.512397 0.883117
82 3UK 0.512397 0.958904
83 MYR AMP 0.512195 0.851852
84 NAJ PZO 0.510949 0.909091
85 NMN 0.509434 0.875
86 HQG 0.508475 0.918919
87 A3R 0.508333 0.871795
88 B5V 0.508197 0.945946
89 AMP DBH 0.507937 0.906667
90 A22 0.504202 0.945205
91 ATP A A A 0.504 0.971831
92 B5M 0.504 0.933333
93 FA5 0.504 0.945946
94 ATP A 0.504 0.971831
95 8QN 0.5 0.945205
96 NAX 0.496183 0.886076
97 TYR AMP 0.496063 0.933333
98 PR8 0.495935 0.8625
99 ADQ 0.495868 0.932432
100 PAJ 0.495868 0.873418
101 4AD 0.495868 0.933333
102 AMO 0.495868 0.92
103 APC MG 0.495652 0.931507
104 AP2 0.495495 0.894737
105 A12 0.495495 0.894737
106 AHZ 0.492308 0.851852
107 YAP 0.492063 0.933333
108 FYA 0.491935 0.918919
109 AHX 0.491803 0.884615
110 4UU 0.488372 0.933333
111 5SV 0.487603 0.8375
112 T99 0.487179 0.894737
113 TAT 0.487179 0.894737
114 APC 0.486957 0.894737
115 SRA 0.486239 0.881579
116 NAI 0.484848 0.921053
117 6V0 0.484848 0.909091
118 GTA 0.484615 0.898734
119 LAD 0.483871 0.873418
120 A A 0.483871 0.958333
121 AU1 0.482456 0.906667
122 F2R 0.481752 0.831325
123 TXE 0.481203 0.921053
124 AF3 ADP 3PG 0.481203 0.873418
125 OMR 0.481203 0.841463
126 LAQ 0.480916 0.851852
127 G3A 0.48062 0.909091
128 B5Y 0.480315 0.933333
129 TXA 0.48 0.92
130 BIS 0.48 0.871795
131 NB8 0.48 0.884615
132 ME8 0.48 0.851852
133 PTJ 0.48 0.884615
134 139 0.477941 0.886076
135 LPA AMP 0.477273 0.851852
136 ARG AMP 0.476923 0.841463
137 AR6 AR6 0.476923 0.958333
138 G5P 0.476923 0.909091
139 AFH 0.476923 0.873418
140 25L 0.47619 0.945205
141 NAJ PYZ 0.475524 0.864198
142 25A 0.47541 0.958333
143 9ZA 0.47541 0.896104
144 9ZD 0.47541 0.896104
145 OZV 0.47541 0.931507
146 DZD 0.47482 0.897436
147 TXD 0.473684 0.921053
148 4UV 0.472868 0.933333
149 TYM 0.470149 0.945946
150 ADV 0.470085 0.894737
151 RBY 0.470085 0.894737
152 4TA 0.467626 0.864198
153 48N 0.466165 0.884615
154 XAH 0.465116 0.851852
155 4UW 0.462687 0.897436
156 M24 0.461538 0.886076
157 80F 0.460993 0.853659
158 IOT 0.459854 0.821429
159 T5A 0.456522 0.853659
160 EAD 0.455782 0.886076
161 MAP 0.455285 0.883117
162 GA7 0.454545 0.894737
163 BT5 0.453901 0.821429
164 A4P 0.452555 0.833333
165 UP5 0.451852 0.933333
166 PAP 0.445378 0.917808
167 4TC 0.445255 0.909091
168 AP0 0.445255 0.884615
169 YLP 0.444444 0.831325
170 P1H 0.443709 0.864198
171 AOC 0.442478 0.810811
172 Z5A 0.439189 0.833333
173 LMS 0.4375 0.817073
174 2A5 0.436975 0.857143
175 A G 0.43662 0.921053
176 COD 0.43662 0.802326
177 G A A A 0.43662 0.909091
178 ADJ 0.435714 0.841463
179 YLB 0.434783 0.831325
180 YLC 0.434783 0.851852
181 U A G G 0.433566 0.921053
182 ATR 0.433333 0.90411
183 7MD 0.432836 0.851852
184 8X1 0.432 0.764045
185 G5A 0.429752 0.790698
186 PO4 PO4 A A A A PO4 0.429688 0.943662
187 TAD 0.42963 0.873418
188 5AS 0.42735 0.770115
189 BTX 0.426573 0.831325
190 YLA 0.425532 0.831325
191 DSZ 0.425197 0.790698
192 NCN 0.424779 0.805556
193 UPA 0.42446 0.921053
194 8PZ 0.424242 0.811765
195 VMS 0.424 0.8
196 54H 0.424 0.8
197 9K8 0.423077 0.744444
198 N0B 0.422819 0.853659
199 6AD 0.422764 0.85
200 AYB 0.422535 0.821429
201 7D3 0.422414 0.844156
202 YLY 0.421769 0.821429
203 TSB 0.420635 0.809524
204 ODP 0.41958 0.922078
205 AV2 0.419355 0.855263
206 A5A 0.419355 0.819277
207 FB0 0.419355 0.775281
208 NNR 0.419048 0.739726
209 A A A 0.418605 0.918919
210 U A 0.417808 0.946667
211 649 0.417266 0.775281
212 NMN AMP PO4 0.416667 0.933333
213 H1Q 0.416667 0.917808
214 SSA 0.416 0.790698
215 P5A 0.415385 0.755556
216 LSS 0.414062 0.772727
217 A2R 0.412698 0.918919
218 52H 0.412698 0.790698
219 JB6 0.412214 0.896104
220 5N5 0.411215 0.783784
221 YSA 0.410448 0.811765
222 B1U 0.410448 0.786517
223 53H 0.409449 0.790698
224 5CA 0.409449 0.790698
225 ITT 0.408333 0.878378
226 7D4 0.408333 0.844156
227 NA7 0.407692 0.894737
228 LEU LMS 0.407692 0.784091
229 5CD 0.407407 0.794521
230 0WD 0.406897 0.909091
231 A3P 0.40678 0.930556
232 JSQ 0.406504 0.883117
233 HFD 0.406504 0.883117
234 AVV 0.40625 0.860759
235 RAB 0.40566 0.808219
236 ADN 0.40566 0.808219
237 XYA 0.40566 0.808219
238 FDA 0.405063 0.823529
239 GSU 0.40458 0.790698
240 7MC 0.404255 0.831325
241 NSS 0.403101 0.811765
242 6FA 0.402516 0.853659
243 NVA LMS 0.4 0.784091
244 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q2I; Ligand: HP7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3Q2I; Ligand: HP7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3Q2I; Ligand: HP7; 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: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3Q2I; Ligand: HP7; 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: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3Q2I; Ligand: HP7; 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: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3Q2I; Ligand: HP7; 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: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3Q2I; Ligand: HP7; 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: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3Q2I; Ligand: HP7; 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: 3q2i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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