Receptor
PDB id Resolution Class Description Source Keywords
3A28 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L-2,3-BUTANEDIOL DEHYDROGENASE BREVIBACTERIUM SACCHAROLYTICUM CHIRAL SUBSTRATE RECOGNITION OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR CHIRAL SUBSTRATE RECOGNITION B 2,3-BUTANEDIOL DEHYDROGENASES FEBS LETT. V. 584 219 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:2462;
B:3462;
C:4462;
D:5462;
E:6462;
F:7462;
G:8462;
H:9462;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
MG C:804;
D:805;
E:1288;
F:948;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NAD A:2300;
B:3300;
C:4300;
D:5300;
E:6300;
F:7300;
G:8300;
H:9300;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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
3A28 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L-2,3-BUTANEDIOL DEHYDROGENASE BREVIBACTERIUM SACCHAROLYTICUM CHIRAL SUBSTRATE RECOGNITION OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR CHIRAL SUBSTRATE RECOGNITION B 2,3-BUTANEDIOL DEHYDROGENASES FEBS LETT. V. 584 219 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
6 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1GEG - GLC C6 H12 O6 C([C@@H]1[....
12 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
20 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
21 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
22 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
23 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
25 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
26 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
27 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
28 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1IPE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 1IPF - TNE C8 H13 N O CN1[C@H]2C....
32 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
36 2ZAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
42 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
43 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
44 5ICM - GLC C6 H12 O6 C([C@@H]1[....
45 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 3LQF - MRY C4 H10 O4 C([C@H]([C....
52 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
55 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
62 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
64 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 1UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
68 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
71 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
72 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
75 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
76 3O03 - GCO C6 H12 O7 C([C@H]([C....
77 2DTX - BMA C6 H12 O6 C([C@@H]1[....
78 5FEU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
81 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
88 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
89 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: 325
This union binding pocket(no: 1) in the query (biounit: 3a28.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BW9 NAD 0.002146 0.42824 0.775194
2 2GN4 UD1 0.0000001388 0.64047 1.55039
3 2GN4 NDP 0.0000001348 0.63887 1.55039
4 1OC2 NAD 0.0000005458 0.57942 1.55039
5 1OC2 TDX 0.0000005458 0.57942 1.55039
6 2PV7 NAD 0.0007937 0.418 1.55039
7 2PWY SAH 0.0007004 0.40645 1.55039
8 2DT5 NAD 0.001171 0.41441 1.89573
9 1U3U BNF 0.003554 0.41303 1.93798
10 1U3U NAD 0.003554 0.41303 1.93798
11 4XQC 13D 0.0006655 0.44389 2.32558
12 4XQC NAD 0.0006416 0.44349 2.32558
13 3O9Z NAD 0.0009352 0.439 2.32558
14 1EZ4 NAD 0.0001852 0.43693 2.32558
15 3O9Z AKG 0.001374 0.43136 2.32558
16 3OA2 NAD 0.0005638 0.42601 2.32558
17 3LST SAH 0.007545 0.42509 2.32558
18 4MOP 2H5 0.008946 0.40465 2.32558
19 2VDV SAM 0.004817 0.43449 2.43902
20 1I2B NAD 0.000000287 0.58964 2.71318
21 1I2B USQ 0.001282 0.47139 2.71318
22 1I2B UPG 0.001282 0.47139 2.71318
23 3VPH NAD 0.0003813 0.44023 2.71318
24 3VPH OXM 0.0005808 0.4359 2.71318
25 5T9F TYR 0.0008473 0.43205 2.71318
26 3JV7 NAD 0.0005946 0.4286 2.71318
27 5T9F NAP 0.001179 0.42529 2.71318
28 5JWC FAD 0.001883 0.41624 2.71318
29 5JY6 NAD 0.006103 0.40983 2.71318
30 2ZJ1 NAD 0.01005 0.40183 2.71318
31 2ZJ1 ARJ 0.01084 0.40049 2.71318
32 3OFK SAH 0.01471 0.40427 2.77778
33 1LSS NAD 0.0002539 0.41227 2.85714
34 1I0Z NAI 0.0001054 0.45686 3.10078
35 2V6O FAD 0.003845 0.43195 3.10078
36 2A92 NAI 0.001481 0.41643 3.10078
37 1KOL NAD 0.002412 0.41327 3.10078
38 1GR0 NAD 0.002699 0.40901 3.10078
39 4R5M NAP 0.001859 0.40713 3.10078
40 1WP4 NDP 0.001677 0.40645 3.10078
41 3B1J NAD 0.002314 0.40638 3.10078
42 4R5M 4NO 0.002785 0.40469 3.10078
43 2VVM FAD 0.005268 0.40432 3.10078
44 1X87 NAD 0.000771 0.40408 3.10078
45 2VVL FAD 0.006049 0.40196 3.10078
46 3TWO NDP 0.004568 0.4014 3.10078
47 1HDO NAP 0.000005835 0.51117 3.39806
48 2C5A NAD 0.00000006053 0.61594 3.48837
49 2C5A GDC 0.00000006053 0.61594 3.48837
50 1KEW TYD 0.0000001947 0.59142 3.48837
51 1KEW NAD 0.0000005862 0.57335 3.48837
52 1E7S NAP 0.0000001113 0.57308 3.48837
53 2GZ3 NAP 0.000205 0.4684 3.48837
54 2I3G NAP 0.0009785 0.42188 3.48837
55 5DN9 NAD 0.001563 0.41685 3.48837
56 1I8T FAD 0.003469 0.41042 3.48837
57 5JCA FAD 0.005597 0.40522 3.48837
58 5JCA NDP 0.01352 0.40283 3.48837
59 2Q46 NAP 0.0000007747 0.53276 3.55731
60 4PVD NDP 0.00000003739 0.57075 3.87597
61 3I6I NDP 0.0002173 0.45624 3.87597
62 1G55 SAH 0.003397 0.42641 3.87597
63 1LLU NAD 0.001118 0.4237 3.87597
64 4DSG UDP 0.006791 0.4146 3.87597
65 4DSG FAD 0.006791 0.4146 3.87597
66 4DPL NAP 0.00143 0.41425 3.87597
67 2WPF FAD 0.01742 0.41228 3.87597
68 2VHW NAI 0.002726 0.41121 3.87597
69 4RPL FAD 0.01117 0.40756 3.87597
70 1HYE NAP 0.0006521 0.4059 3.87597
71 4RPL 3UC 0.01437 0.40478 3.87597
72 3L4S 3PG 0.003362 0.40414 3.87597
73 3L4S NAD 0.003117 0.40414 3.87597
74 1ZK7 FAD 0.007638 0.40256 3.87597
75 1GY8 NAD 0.00000004435 0.58611 4.26357
76 2PZM UDP 0.000004565 0.52863 4.26357
77 2PZM NAD 0.000004565 0.52863 4.26357
78 1VKO NAD 0.0002924 0.4432 4.26357
79 3CIF NAD 0.0004454 0.43034 4.26357
80 2QRK AMP 0.002666 0.41382 4.26357
81 1HYH NAD 0.001604 0.41376 4.26357
82 2CDU FAD 0.00255 0.41233 4.26357
83 1NVM NAD 0.00203 0.40989 4.26357
84 1Q0H NDP 0.005768 0.40917 4.26357
85 3QV1 NAD 0.000921 0.40872 4.26357
86 1Q0H FOM 0.005477 0.40834 4.26357
87 3CIF G3H 0.003958 0.4038 4.26357
88 2YY7 NAD 0.000000005058 0.62175 4.65116
89 2Q1S NAI 0.00000116 0.55221 4.65116
90 1WVG APR 0.0000001666 0.53989 4.65116
91 4OOE NDP 0.004 0.43239 4.65116
92 4OOE FOM 0.004 0.43239 4.65116
93 2JHF NAD 0.02398 0.41682 4.65116
94 1HDG NAD 0.002419 0.41665 4.65116
95 1A5Z NAD 0.0002888 0.41463 4.65116
96 1MV8 NAD 0.0007967 0.41462 4.65116
97 3H9E NAD 0.000851 0.41332 4.65116
98 4JOB TLA 0.03754 0.41014 4.65116
99 1MUU NAD 0.001135 0.40544 4.65116
100 2E5V FAD 0.006592 0.40512 4.65116
101 1E1M FAD 0.009601 0.40415 4.65116
102 1E1M NAP 0.009601 0.40415 4.65116
103 1H82 GZZ 0.01277 0.40386 4.65116
104 1E6E FAD 0.004584 0.40247 4.6875
105 3MB5 SAM 0.000366 0.41509 4.70588
106 1J5P NAD 0.001647 0.40711 4.74308
107 1CER NAD 0.0003688 0.44611 4.83384
108 4U7W NDP 0.00000002747 0.58137 5.03876
109 5JAQ NAI 0.00005376 0.48119 5.03876
110 2EXX NAP 0.00006695 0.47056 5.03876
111 9LDB NAD 0.0001364 0.45424 5.03876
112 9LDT NAD 0.0001466 0.45306 5.03876
113 1SOW NAD 0.0002351 0.4468 5.03876
114 1LDN NAD 0.0002857 0.4421 5.03876
115 5BR7 FAD 0.006664 0.41562 5.03876
116 2GSD NAD 0.002332 0.41266 5.03876
117 4W6Z 8ID 0.002519 0.41253 5.03876
118 5BR7 FLC 0.009209 0.40978 5.03876
119 3WQQ IB3 0.004301 0.40878 5.03876
120 3WQQ NDP 0.004301 0.40878 5.03876
121 1RPN NDP 0.0000001091 0.58117 5.42636
122 2C29 NAP 0.0000006065 0.56338 5.42636
123 2C29 DQH 0.000002235 0.54092 5.42636
124 2Q1W NAD 0.0000009401 0.53788 5.42636
125 1T26 NAI 0.0005192 0.44606 5.42636
126 1E5Q NDP 0.0007227 0.42256 5.42636
127 1NYT NAP 0.0006387 0.41684 5.42636
128 2F1K NAP 0.001124 0.40889 5.42636
129 4YUW 4JU 0.0294 0.40469 5.42636
130 4YUW S4M 0.02979 0.40405 5.42636
131 1LTH NAD 0.00005544 0.44765 5.64263
132 5IN4 6CK 0.000004872 0.59285 5.81395
133 5IN4 NAP 0.000004978 0.59285 5.81395
134 5IN4 GDP 0.000005263 0.59043 5.81395
135 4EUE NAI 0.00000166 0.52851 5.81395
136 5MDH NAD 0.00002694 0.4696 5.81395
137 4MDH NAD 0.00004188 0.46293 5.81395
138 4ZVV NAD 0.0009278 0.44961 5.81395
139 4ZVV GN0 0.0009278 0.44961 5.81395
140 5UAV TFB 0.001339 0.42315 5.81395
141 5UAV NDP 0.001339 0.42315 5.81395
142 1D1T NAD 0.001503 0.41618 5.81395
143 3WGT QSC 0.00516 0.41196 5.81395
144 3WGT FAD 0.006422 0.40729 5.81395
145 3BAZ NAP 0.004197 0.40699 5.81395
146 2G5C NAD 0.003378 0.40019 5.81395
147 1RKX NAD 0.00000001246 0.60695 6.20155
148 1N7G NDP 0.000000811 0.58477 6.20155
149 1N7G GDR 0.0000006121 0.57738 6.20155
150 3GGO ENO 0.001286 0.42945 6.20155
151 3GGO NAI 0.001286 0.42945 6.20155
152 2FZW NAD 0.003294 0.4153 6.20155
153 1SAY PYR 0.002139 0.41289 6.20155
154 1EK6 NAI 0.00000001088 0.64629 6.58915
155 1EK6 UPG 0.00000007632 0.61438 6.58915
156 1RM0 NAI 0.0003065 0.45834 6.58915
157 1RM0 D6P 0.0004206 0.45583 6.58915
158 3A06 FOM 0.002873 0.41033 6.58915
159 3A06 NDP 0.002543 0.41001 6.58915
160 3KO8 NAD 0.000000001721 0.64186 6.97674
161 3MJE NDP 0.000000002308 0.63218 6.97674
162 4ZRN NAD 0.000000009314 0.61835 6.97674
163 4ZRN UPG 0.00000006663 0.60883 6.97674
164 4TQG NDP 0.00000003824 0.5811 6.97674
165 4NEC SAH 0.003351 0.43794 6.97674
166 1DSS NAD 0.0004812 0.41854 6.97674
167 3QVP FAD 0.007041 0.40219 6.97674
168 1ORR NAD 0.000000005403 0.62524 7.36434
169 5MSO NAP 0.00000003922 0.5701 7.36434
170 1Y1P NMN AMP PO4 0.0000003062 0.52268 7.36434
171 4RSL FAD 0.0005306 0.43869 7.36434
172 3CMC NAD 0.005482 0.42177 7.36434
173 2HMT NAI 0.0005353 0.40788 7.63889
174 4GLL NAD 0.00000001583 0.60525 7.75194
175 1PL6 572 0.003514 0.40216 7.75194
176 1U1I NAD 0.0002247 0.45041 8.13953
177 3ZNN 4WL 0.01138 0.40327 8.13953
178 3ZNN FAD 0.01138 0.40327 8.13953
179 1H9A NAP 0.003815 0.40325 8.13953
180 1SB8 UD2 0.000000003714 0.66383 8.52713
181 1SB8 NAD 0.000000004526 0.65428 8.52713
182 1WDK NAD 0.0009594 0.40013 8.52713
183 4PIV NDP 0.000001953 0.52396 8.91473
184 3V1Y NAD 0.0002998 0.42972 8.91473
185 4RQU NAD 0.001586 0.40966 8.91473
186 1V35 NAI 0.0000001449 0.58491 9.30233
187 5KKA 6V0 0.00005117 0.47195 9.30233
188 1GUZ NAD 0.0001916 0.44369 9.30233
189 2B4R NAD 0.0008305 0.42458 9.30233
190 1J0X NAD 0.003721 0.4132 9.30233
191 2B4R AES 0.002839 0.40303 9.30233
192 4GKV NAD 0.0001727 0.45479 9.52381
193 1H2B NAJ 0.001018 0.42396 9.68992
194 5JE8 NAD 0.0007591 0.43695 10.4651
195 2IXB A2G 0.004797 0.40387 10.4651
196 1R37 NAD 0.0007065 0.43134 10.6628
197 1UXG NAD 0.0001765 0.45976 10.8527
198 1O6Z NAD 0.00006191 0.44486 11.2211
199 2BKA NDP 0.000003916 0.50658 11.2403
200 2CVQ NDP 0.0002 0.44265 11.2403
201 2VYN NAD 0.002359 0.40421 11.2403
202 1GAD NAD 0.00209 0.40064 11.2403
203 3LU1 NAD 0.0000000004806 0.65782 11.2637
204 3ABI NAD 0.0000157 0.48798 11.6279
205 3HAD NAD 0.006653 0.4075 11.6279
206 1BZL FAD 0.0246 0.4061 11.6279
207 3SSO SAH 0.005812 0.40264 11.6279
208 2FR1 NDP 0.000000004847 0.62478 11.7284
209 4HXY NDP 0.000000001108 0.64668 12.0155
210 1EQ2 NAP 0.0000009925 0.5331 12.0155
211 1PZG A3D 0.0004388 0.44313 12.0155
212 2DFV NAD 0.002253 0.40118 12.4031
213 2HK9 NAP 0.001958 0.4009 12.4031
214 2X6T NAP 0.000000325 0.55134 12.7907
215 1LDM NAD 0.0001765 0.44845 12.7907
216 1FEC FAD 0.009102 0.40036 12.7907
217 1Z45 NAD 0.00000001087 0.60685 13.5659
218 3WLE NAD 0.000824 0.4313 13.5659
219 2NAD NAD 0.002387 0.41227 13.5659
220 1UWK NAD 0.0006657 0.4449 14.3411
221 1UWK URO 0.0006657 0.4449 14.3411
222 1J49 NAD 0.001776 0.40772 14.3411
223 1GPE FAD 0.007779 0.40224 14.3411
224 1BXK NAD 0.00000001708 0.59391 14.9296
225 1R6D NAD 0.0000001665 0.59804 15.5039
226 1R6D DAU 0.0000004468 0.57937 15.5039
227 1X7D ORN 0.004279 0.40473 15.5039
228 1X7D NAD 0.002406 0.40302 15.5039
229 1UDB NAD 0.00000005408 0.61526 16.6667
230 1UDB UFG 0.003927 0.4472 16.6667
231 1N5D NDP 0.000000000005808 0.7329 17.8295
232 3NJ4 AFX 0.03477 0.40547 17.8295
233 3NJ4 NAD 0.03629 0.40463 17.8295
234 5L53 NAP 0.0000000001753 0.61864 18.6047
235 3RFV NAI 0.00000005896 0.57009 19.7674
236 3RFV 15L 0.0000016 0.51255 19.7674
237 3O26 NDP 0.000000000000189 0.78594 20.155
238 5L4S NAP 0.000000000006054 0.74808 20.155
239 5L4S 6KX 0.000000000006054 0.74808 20.155
240 1GV0 NAD 0.0001031 0.45723 20.5426
241 3A4V NAD 0.0000000005742 0.66922 22.093
242 3A4V PYR 0.0000000005742 0.66922 22.093
243 1HDR NAD 0.00003039 0.50177 22.541
244 3RJ5 NAD 0.000000000002003 0.76918 22.8346
245 4J1Q NDP 0.00000001786 0.58848 24.8062
246 3ORF NAD 0.000001214 0.52578 28.2946
247 4K26 SFF 0.000000001271 0.66204 29.0698
248 4K26 NDP 0.0000000004666 0.66088 29.0698
249 2DC1 NAD 0.0006128 0.4218 29.0698
250 1XSE NDP 0.00000000008549 0.70998 29.4574
251 3CH6 311 0.000000001946 0.68637 29.4574
252 3CH6 NAP 0.000000001946 0.68637 29.4574
253 1WMA AB3 0.000000000009628 0.75362 30.6202
254 1WMA NDP 0.000000000009628 0.75362 30.6202
255 1D7O NAD 0.0000007515 0.55046 31.3953
256 1D7O TCL 0.01992 0.43063 31.3953
257 4Q9N NAI 0.00000007136 0.5783 31.7829
258 1ZBQ NAD 0.00000000003211 0.70754 32.1705
259 1GZ6 NAI 0.0000000001772 0.66338 32.5581
260 4OHU 2TK 0.00000002012 0.63808 32.5581
261 4OHU NAD 0.00000002012 0.63808 32.5581
262 1OAA OAA 0.00000000004753 0.72613 34.1085
263 1W8D NAP 0.00000000007883 0.64847 35.0993
264 1W73 NAP 0.0000000001095 0.64386 35.0993
265 4D42 NAP 0.0000000118 0.64057 35.2713
266 4D42 W0I 0.0000000118 0.64057 35.2713
267 1A27 NAP 0.00000000001401 0.71558 35.6589
268 3HB5 NAP 0.00000000003186 0.55445 35.6589
269 1W6U NAP 0.00000000005667 0.65393 35.7616
270 3OIG NAD 0.00000001692 0.58935 36.4341
271 3WXB NDP 0.0000000000007087 0.76744 37.5969
272 2BD0 NAP 0.00000000000006539 0.80975 38.1148
273 3AFN NAP 0.0000000000009329 0.7688 38.7597
274 4J7U NAP 0.0000000002104 0.6986 38.7597
275 4J7U YTZ 0.0000000002104 0.6986 38.7597
276 1Z6Z NAP 0.00000000009033 0.68513 38.7597
277 1FK8 NAD 0.00000000004105 0.66849 39.2996
278 1NNU NAD 0.005785 0.45589 40
279 1NNU TCT 0.005785 0.45589 40
280 3OJF IMJ 0.000000009428 0.63163 40.3101
281 3OJF NDP 0.000000006081 0.62756 40.3101
282 1QG6 TCL 0.00000002513 0.61819 41.0853
283 1QG6 NAD 0.00000002513 0.61819 41.0853
284 5CG1 NAD BBN 0.0000003205 0.59455 41.0853
285 2WYV NAD 0.000004432 0.50865 41.8605
286 2PD4 DCN 0.0000000324 0.5996 42.6357
287 2PD4 NAD 0.00000003948 0.5963 42.6357
288 4O1M NAD 0.0000000651 0.57761 43.0233
289 4FC7 COA 0.0000000001475 0.7047 44.5736
290 4FC7 NAP 0.0000000001475 0.7047 44.5736
291 2VZ0 NAP 0.00000003391 0.64882 44.5736
292 2VZ0 D64 0.00000003391 0.64882 44.5736
293 3BMQ NAP 0.000000001293 0.64164 44.5736
294 3JQF NAP 0.000000001488 0.63935 44.5736
295 4CM9 NAP 0.000000001746 0.63674 44.5736
296 3JQ8 NAP 0.000000001971 0.63476 44.5736
297 4CME NAP 0.000000001849 0.62975 44.5736
298 3BMN NAP 0.000000002743 0.62935 44.5736
299 3JQ9 NAP 0.000000004726 0.62047 44.5736
300 4CM8 NAP 0.000000003605 0.61898 44.5736
301 3BMO NAP 0.00000000365 0.61876 44.5736
302 4CLO NAP 0.000000002535 0.61838 44.5736
303 4CM4 NAP 0.000000003792 0.61815 44.5736
304 4CLR NAP 0.000000004421 0.61574 44.5736
305 4CMI NAP 0.000000004811 0.61435 44.5736
306 2WD7 NAP 0.00000000528 0.6129 44.5736
307 3JQA NAP 0.000000006498 0.60348 44.5736
308 3JQG NAP 0.000000007953 0.60024 44.5736
309 3JQ7 NAP 0.000000008574 0.59904 44.5736
310 3JQB NAP 0.000000008755 0.59883 44.5736
311 3RKR NAP 0.00000215 0.43453 46.124
312 2DKN NAI 0.000000000000163 0.77966 46.6667
313 2WSB NAD 0.00000000000006184 0.83319 46.8992
314 3ZV6 4HB 0.000000000001842 0.7799 46.8992
315 3ZV6 NAD 0.000000000001616 0.7799 46.8992
316 3D3W NAP 0.000000000004176 0.74397 47.1311
317 3H4V DVP 0.000000003959 0.64825 47.2868
318 3H4V NAP 0.00000002037 0.61846 47.2868
319 2AE2 PTO 0.000000000002979 0.76717 47.6744
320 2AE2 NAP 0.000000000002979 0.76717 47.6744
321 1X1T NAD 0.00000000001122 0.72758 48.8372
322 1G0N PHH 0.00000000000008304 0.83065 49.6124
323 1G0N NDP 0.00000000000005507 0.82996 49.6124
324 3V1U NAD 0.0000000000004226 0.73574 49.6124
325 2Q2V NAD 0.0000000000004197 0.78204 49.8039
Pocket No.: 2; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3a28.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3a28.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3a28.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: 12
This union binding pocket(no: 5) in the query (biounit: 3a28.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IVD FAD 0.005277 0.4001 2.32558
2 3OND ADN 0.009202 0.40099 2.86885
3 3OND NAD 0.009202 0.40099 2.86885
4 3KB6 NAD 0.00206 0.40275 3.10078
5 2WPF WPF 0.02842 0.40415 3.87597
6 4MIG G3F 0.008761 0.40267 4.26357
7 4JDR FAD 0.006888 0.40071 4.26357
8 3GF4 FAD 0.01244 0.40026 5.03876
9 3GF4 UPG 0.01398 0.40026 5.03876
10 5N53 8NB 0.03699 0.40574 6.15385
11 1NAA 6FA 0.00796 0.40097 13.1783
12 3GFB NAD 0.0024 0.40019 13.5659
Pocket No.: 6; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3a28.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3a28.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3A28; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3a28.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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