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Receptor
PDB id Resolution Class Description Source Keywords
1S20 2.2 Å EC: 1.1.1.- A NOVEL NAD BINDING PROTEIN REVEALED BY THE CRYSTAL STRUCTURE OF E. COLI 2,3-DIKETOGULONATE REDUCTASE (YIAK) N ORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET ER82 ESCHERICHIA COLI ALPHA BETA DIMERIC PROTEIN OXIDOREDUCTASE STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG
Ref.: A NOVEL NAD-BINDING PROTEIN REVEALED BY THE CRYSTAL STRUCTURE OF 2,3-DIKETO-L-GULONATE REDUCTASE (YIAK). J.BIOL.CHEM. V. 279 13148 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:401;
B:402;
D:404;
F:406;
G:407;
H:408;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
TLA A:501;
B:502;
D:504;
F:506;
G:507;
H:508;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S20 2.2 Å EC: 1.1.1.- A NOVEL NAD BINDING PROTEIN REVEALED BY THE CRYSTAL STRUCTURE OF E. COLI 2,3-DIKETOGULONATE REDUCTASE (YIAK) N ORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET ER82 ESCHERICHIA COLI ALPHA BETA DIMERIC PROTEIN OXIDOREDUCTASE STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG
Ref.: A NOVEL NAD-BINDING PROTEIN REVEALED BY THE CRYSTAL STRUCTURE OF 2,3-DIKETO-L-GULONATE REDUCTASE (YIAK). J.BIOL.CHEM. V. 279 13148 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1S20 - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1S20 - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1S20 - TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S20; Ligand: TLA; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1s20.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 5LY3 ADP 1.76471
2 1YNS HPO 1.91571
3 4H6Q TFB 2.5641
4 2GQT FAD 4.10448
5 1VR0 3SL 5.66802
6 4NTC FAD 8.35821
Pocket No.: 2; Query (leader) PDB : 1S20; Ligand: NAD; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 1s20.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3D9F N6C 3.23529
2 3D9F FAD 3.23529
3 4FJU GLV 31.9088
4 4FJU NAI 31.9088
5 1V9N NDP 41.7647
6 2CWH NDP 42.3529
7 2CWH PYC 42.3529
8 1Z2I NAD 44.4118
9 2X06 NAD 44.7059
10 1VBI NAD 45.2941
Pocket No.: 3; Query (leader) PDB : 1S20; Ligand: NAD; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1s20.bio4) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5EO8 TFU 3.85852
2 4R6W PC 3.87597
3 6F6D AKG 4.41176
4 3M3E GAL A2G NPO 7.45342
5 1KJ1 MAN 11.0092
6 4YG6 GAL NAG 11.0429
Pocket No.: 4; Query (leader) PDB : 1S20; 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: 4) in the query (biounit: 1s20.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1S20; Ligand: TLA; Similar sites found with APoc: 37
This union binding pocket(no: 5) in the query (biounit: 1s20.bio4) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4EN4 GT0 1.28205
2 4EN4 GT1 1.28205
3 4EN4 ATP 1.28205
4 2REG CHT 2.01342
5 3H4L ANP 2.05882
6 3CAQ NDP 2.14724
7 4LIT AKG 2.35294
8 2WVZ KIF 2.35294
9 5OO5 UUA 2.41935
10 4FC7 COA 2.52708
11 4FC7 NAP 2.52708
12 4D9M 0JO 2.64706
13 1U1I NAD 2.64706
14 5A5W GUO 2.7668
15 5EB4 FAD 2.94118
16 2Q1W NAD 3.003
17 4EPM AMP 3.23529
18 4EPL JAI 3.23529
19 1DFO PLG 3.52941
20 4OH4 ANP 3.6036
21 5OJI NAP 3.82353
22 5OJI ISN 3.82353
23 3D36 ADP 4.09836
24 4LY9 1YY 4.41176
25 4LY9 S6P 4.41176
26 2OZ5 7XY 5
27 1JV1 UD1 5
28 5AYE BMA BMA 5.97015
29 3GZ8 APR 6.17284
30 1T36 ADP 6.17647
31 2HZY DHJ 6.47059
32 1TMM APC 8.22785
33 1TMM HHR 8.22785
34 3RMK BML 8.43373
35 6CZ7 MGD 8.52941
36 2GRU NAD 9.41177
37 4NDN SAM 10
Pocket No.: 6; Query (leader) PDB : 1S20; Ligand: TLA; Similar sites found with APoc: 12
This union binding pocket(no: 6) in the query (biounit: 1s20.bio4) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4V24 GYR 1.76471
2 1MWH GTG 2.35294
3 2ZBA ZBA 2.35294
4 3H86 AP5 3.125
5 2JFZ 003 3.13725
6 2JFZ DGL 3.13725
7 2AMT 1AA 4.40252
8 5T2U NAP 4.43548
9 4M7J KDA KDO KDO 5.47945
10 4YGF AZM 7.69231
11 5ANU 58T 8.86076
12 3NJQ NJQ 11.9171
Pocket No.: 7; Query (leader) PDB : 1S20; Ligand: NAD; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 1s20.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4MJ0 SIA SIA GAL 2.94118
2 4D52 GXL 5.88235
3 4D52 GIV 5.88235
4 4D4U FUC GAL 5.88235
5 3QRC SCR 8.28025
6 4IAW LIZ 15.9574
Pocket No.: 8; Query (leader) PDB : 1S20; Ligand: TLA; Similar sites found with APoc: 13
This union binding pocket(no: 8) in the query (biounit: 1s20.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2WG9 OCA 1.53846
2 5F1V 3VN 2.0202
3 4NZN 2OU 2.12121
4 4NZN ANP 2.12121
5 6AIX A3P 2.35294
6 4LZJ 22H 3.30033
7 3OIG NAD 3.38346
8 4IGH 1EA 3.82353
9 4IGH ORO 3.82353
10 4IGH FMN 3.82353
11 5AE2 FYC 4.41176
12 4D42 W0I 4.41176
13 4D42 NAP 4.41176
Pocket No.: 9; Query (leader) PDB : 1S20; Ligand: NAD; Similar sites found with APoc: 3
This union binding pocket(no: 9) in the query (biounit: 1s20.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6AYU MLI 1.47059
2 4OIT MAN 2.65487
3 1WW5 SGA BGC 6.875
Pocket No.: 10; Query (leader) PDB : 1S20; Ligand: TLA; Similar sites found with APoc: 10
This union binding pocket(no: 10) in the query (biounit: 1s20.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1XON PIL 2.29226
2 3MDV CL6 2.35294
3 5NNA BZM 2.35294
4 1OVD FMN 2.89389
5 1OVD ORO 2.89389
6 1JQ5 NAD 2.94118
7 4M8D 23J 3.80228
8 3C3N FMN 5.12821
9 4NE2 ADP 10.1796
10 4NE2 SH2 10.1796
Pocket No.: 11; Query (leader) PDB : 1S20; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 11) in the query (biounit: 1s20.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2QX0 PH2 3.82353
Pocket No.: 12; Query (leader) PDB : 1S20; Ligand: TLA; Similar sites found with APoc: 11
This union binding pocket(no: 12) in the query (biounit: 1s20.bio3) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 6AYH C3G 2.48756
2 1WM1 PTB 2.52366
3 3SJU NDP 2.86738
4 3GDN HBX 5.29412
5 4LNU GTP 5.58824
6 3CH6 NAP 6.64336
7 3CH6 311 6.64336
8 1E3W NAD 8.04598
9 3RYC GTP 9.79021
10 5LXT GTP 9.79021
11 1IY8 NAD 19.8502
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