Receptor
PDB id Resolution Class Description Source Keywords
1NPT 2.18 Å EC: 1.2.1.12 GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE MUTANT WITH CYS 149 REPLACED BY ALA COMPLEXED WITH NAD+ GEOBACILLUS STEAROTHERMOPHILUS GLYCOLYSIS OXIDOREDUCTASE NAD
Ref.: CRYSTAL STRUCTURE OF TWO TERNARY COMPLEXES OF PHOSPHORYLATING GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM BACILLUS STEAROTHERMOPHILUS WITH NAD AND D-GLYCERALDEHYDE-3-PHOSPHATE J.BIOL.CHEM. V. 278 12968 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD O:1336;
P:2336;
Q:3336;
R:4336;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
SO4 O:1338;
P:2338;
Q:3338;
R:4338;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CMC 1.77 Å EC: 1.2.1.12 THIOACYLENZYME INTERMEDIATE OF BACILLUS STEAROTHERMOPHILUS PHOSPHORYLATING GAPDH BACILLUS STEAROTHERMOPHILUS MICROSPECTROPHOTOMETRY REACTION INTERMEDIATE DEHYDROGENASEPHOSPHATE BINDING SITE THIOACYLENZYME GLYCOLYSIS NAD OXIDOREDUCTASE
Ref.: TRAPPING OF THE THIOACYLGLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE INTERMEDIATE FROM BACILLUS STEAROTHER DIRECT EVIDENCE FOR A FLIP-FLOP MECHANISM J.BIOL.CHEM. V. 283 21693 2008
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2DBV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4DBV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 1DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1NQA - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 3CMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1NQO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1NPT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1GD1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1NQ5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1HDG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5JYE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5JY6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 4QX6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 3L4S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 3LVF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 3LC1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 3K73 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 3KSD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3HQ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 3K9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 3KV3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 5LD5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 3B20 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1U8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 4O63 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 1DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 3DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 1NPT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1GD1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1NQ5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 2B4R - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1RM3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 1GAE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1CER - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1HDG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 5JYE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 5JY6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 4QX6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 3V1Y - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 5C7O - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 3H9E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 3PFW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1SZJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 1DSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 2D2I - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 3L4S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3LVF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 3LC1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 3K73 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
17 3KSD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 3HQ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 3K9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 3KV3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1K3T ic50 = 64 uM BRZ C19 H22 O4 CC(C)(C=C)....
22 1ML3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 5LD5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 3B20 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 4O59 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1J0X Kd = 0.01 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1ZNQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1U8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 4WNI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 4WNC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 4O63 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 4Z0H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 2DBV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
34 4DBV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
35 1DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 3DBV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 1NQA - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 3CMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 1NQO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 1NPT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 1GD1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 1NQ5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 2B4R - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 2B4T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 2PKR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
46 1RM3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
47 1RM5 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
48 1RM4 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
49 3CIF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1VSV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 1GAD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1DC6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1GAE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 : 3CMC; Ligand: NAD; Similar sites found: 453
This union binding pocket(no: 1) in the query (biounit: 3cmc.bio1) has 64 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ICT ADP 0.00001039 0.61093 1.1976
2 3ICS ADP 0.000018 0.59818 1.1976
3 1KEV NDP 0.00003726 0.4985 1.1976
4 3ICS FAD 0.00318 0.41393 1.1976
5 1EZ4 NAD 0.0001404 0.49888 1.25786
6 2VOH CIT 0.001716 0.4674 1.27389
7 1P77 ATR 0.001156 0.51827 1.47059
8 3S5W FAD 0.0007547 0.45497 1.49701
9 4XDZ NDP 0.002376 0.44799 1.49701
10 2GVC FAD 0.002 0.4326 1.49701
11 3S5W NAP 0.01659 0.43259 1.49701
12 2GV8 NDP 0.006452 0.43135 1.49701
13 1VQW FAD 0.0023 0.43017 1.49701
14 5E4R NAP 0.005157 0.42528 1.49701
15 2GV8 FAD 0.002672 0.42528 1.49701
16 2ZXI FAD 0.002967 0.41708 1.49701
17 3QJ4 FAD 0.006156 0.40319 1.49701
18 4E5N NAD 0.0001957 0.47911 1.51515
19 3OID NDP 0.002491 0.42879 1.55039
20 3U4C NDP 0.007387 0.41864 1.77936
21 1XKQ NDP 0.006359 0.41247 1.78571
22 1GQ2 NAP 0.00009098 0.49973 1.79641
23 1GR0 NAD 0.0001198 0.4785 1.79641
24 1TB4 PEJ 0.001989 0.44021 1.79641
25 4TSK NDP 0.003771 0.4363 1.79641
26 2EG5 SAH 0.02019 0.4315 1.79641
27 3FG2 FAD 0.003032 0.42536 1.79641
28 2WET FAD 0.001115 0.42456 1.79641
29 2ZB3 NDP 0.007045 0.41952 1.79641
30 1RPN NDP 0.005072 0.4186 1.79641
31 5BSH PRO 0.006141 0.41522 1.80505
32 3FUU ADN 0.01887 0.42056 1.84502
33 2PK3 A2R 0.002456 0.46362 1.86916
34 3LGS ADE 0.03331 0.43623 1.87266
35 4OSP NAP 0.002823 0.43641 1.90114
36 4OSP 2V4 0.03822 0.43094 1.90114
37 2YY7 NAD 0.0009604 0.45065 1.92308
38 1X1T NAD 0.002558 0.42832 1.92308
39 3KO8 NAD 0.005527 0.41708 1.92308
40 3GEG NAD 0.02036 0.40192 2.02429
41 3B1F NAD 0.00002038 0.55401 2.06897
42 5JDC NAP 0.006791 0.42019 2.08333
43 5JCJ NAP 0.006959 0.41974 2.08333
44 3BMO NAP 0.007089 0.4194 2.08333
45 4CLR NAP 0.007263 0.41895 2.08333
46 5JDI NAP 0.007552 0.41823 2.08333
47 4CMI NAP 0.007684 0.41791 2.08333
48 3JQA NAP 0.008754 0.41783 2.08333
49 4CM8 NAP 0.007722 0.41782 2.08333
50 3BMQ NAP 0.006893 0.4176 2.08333
51 3JQF NAP 0.00701 0.41729 2.08333
52 3JQB NAP 0.009067 0.41717 2.08333
53 4CLO NAP 0.009172 0.41695 2.08333
54 3JQG NAP 0.009365 0.41656 2.08333
55 3JQ8 NAP 0.007382 0.41635 2.08333
56 4CM9 NAP 0.008011 0.41486 2.08333
57 4CM4 NAP 0.009275 0.41443 2.08333
58 4CME NAP 0.009556 0.41387 2.08333
59 3JQ9 NAP 0.01004 0.41074 2.08333
60 3BMN NAP 0.01033 0.41022 2.08333
61 3ULK NDP 0.002946 0.45301 2.09581
62 1BXK NAD 0.001289 0.45087 2.09581
63 2C29 NAP 0.001854 0.44416 2.09581
64 1WPQ NAD 0.004046 0.44348 2.09581
65 2FR1 NDP 0.0013 0.44263 2.09581
66 4R1S NAP 0.004558 0.43268 2.09581
67 5VZ0 2BA 0.03185 0.43156 2.09581
68 5DOZ NDP 0.00273 0.42719 2.09581
69 2V3B FAD 0.001939 0.42408 2.09581
70 4OOE NDP 0.009135 0.41943 2.09581
71 2EJU SAH 0.02328 0.41891 2.09581
72 4ZNO SUC 0.04293 0.40743 2.09581
73 5M67 NAD 0.002007 0.40288 2.09581
74 5M67 ADE 0.002052 0.40256 2.09581
75 5M67 3D1 0.002408 0.40027 2.09581
76 1I0Z NAI 0.0007769 0.45728 2.1021
77 9LDB NAD 0.0001955 0.47913 2.10843
78 4O0L NDP 0.001683 0.44061 2.18182
79 3OA2 NAD 0.000959 0.45632 2.20126
80 4O1M NAD 0.01105 0.409 2.22222
81 3WMX NAD 0.001234 0.45755 2.23464
82 1FWV SGA MAG FUC 0.02235 0.44721 2.23881
83 2WD7 NAP 0.007745 0.41776 2.23881
84 2AG8 NAP 0.0005754 0.49009 2.28137
85 1DIG NAP 0.009305 0.40786 2.28758
86 1DIG L37 0.01145 0.40221 2.28758
87 5EPO NAP 0.01148 0.40829 2.29008
88 1YJQ NAP 0.0006331 0.4526 2.31023
89 3Q3C NAD 0.005276 0.43531 2.34114
90 1PL6 NAD 0.00004597 0.5423 2.39521
91 1PL6 572 0.00031 0.4679 2.39521
92 4R5M NAP 0.0008605 0.45832 2.39521
93 1KOL NAD 0.0003186 0.45637 2.39521
94 4R5M 4NO 0.001417 0.44369 2.39521
95 5EOW FAD 0.001237 0.43849 2.39521
96 3CGB FAD 0.002289 0.42135 2.39521
97 4D7E FAD 0.00539 0.40919 2.39521
98 1J49 NAD 0.0001286 0.49334 2.4024
99 1O5I NAD 0.004785 0.44957 2.40964
100 5T2U NAP 0.003823 0.42133 2.41935
101 1L1E SAH 0.0472 0.40351 2.43902
102 3D3W NAP 0.00302 0.42544 2.45902
103 2A92 NAI 0.001172 0.44445 2.49221
104 1GZ6 NAI 0.00307 0.42985 2.50784
105 4ZRN NAD 0.00394 0.41862 2.5641
106 1ORR NAD 0.00221 0.43087 2.59366
107 5L4L NAP 0.003066 0.44599 2.63158
108 1O6Z NAD 0.0004436 0.48396 2.64026
109 1W73 NAP 0.002043 0.45397 2.64901
110 1W8D NAP 0.002677 0.44866 2.64901
111 1W6U NAP 0.008611 0.42566 2.64901
112 2DTX BMA 0.003002 0.4129 2.65152
113 2PV7 NAD 0.0001097 0.49987 2.68456
114 1BW9 NAD 0.00001249 0.56395 2.69461
115 1C1X NAD 0.00001438 0.54218 2.69461
116 1MUU NAD 0.0001909 0.4967 2.69461
117 2Y6Q FAD 0.0002728 0.47015 2.69461
118 2BH9 NAP 0.008644 0.44719 2.69461
119 1Y1P NMN AMP PO4 0.007534 0.43104 2.69461
120 1F8G NAD 0.01057 0.42699 2.69461
121 1XHC FAD 0.002005 0.4257 2.69461
122 1YB5 NAP 0.003177 0.42231 2.69461
123 4RSL FAD 0.00258 0.42149 2.69461
124 4KQW NAP 0.004141 0.41776 2.69461
125 1L7E NAI 0.01552 0.41403 2.69461
126 5G3U FDA 0.005411 0.40529 2.69461
127 3BAZ NAP 0.00008967 0.5113 2.7027
128 1D4O NAP 0.0131 0.41253 2.71739
129 4ITU NAI 0.004728 0.41763 2.97398
130 1HKU NAD 0.0000688 0.49781 2.99401
131 3GFB NAD 0.0001589 0.49292 2.99401
132 1MV8 NAD 0.0002241 0.48999 2.99401
133 5CAE COA 0.0007018 0.47495 2.99401
134 5VN0 NAI 0.0009728 0.46208 2.99401
135 2V6G NAP 0.0009517 0.45082 2.99401
136 1SAY PYR 0.0007399 0.4473 2.99401
137 4XDY NAI 0.002222 0.44636 2.99401
138 3WLE NAD 0.0009589 0.438 2.99401
139 5CAE SIN 0.001837 0.43408 2.99401
140 3IHG FAD 0.005247 0.42496 2.99401
141 3LU1 NAD 0.005024 0.42335 2.99401
142 5JWC FAD 0.002842 0.42202 2.99401
143 1WVG APR 0.01748 0.4093 2.99401
144 5VN0 FAD 0.00465 0.40775 2.99401
145 3RFV 15L 0.01097 0.41593 2.99625
146 3RFV NAI 0.0101 0.41514 2.99625
147 5MX4 HPA 0.04505 0.42833 3.00429
148 1V6A TRE 0.003955 0.48974 3.01205
149 2CUL FAD 0.002849 0.42198 3.01724
150 1ZEM NAD 0.000135 0.49963 3.05344
151 1E3W NAD 0.001083 0.45125 3.06513
152 1E6W NAD 0.002447 0.43644 3.07692
153 3JYN NDP 0.01255 0.4006 3.07692
154 1A27 NAP 0.01026 0.41035 3.11419
155 1J5P NAD 0.0001668 0.49202 3.16206
156 4E13 NAD 0.0000727 0.53283 3.18021
157 3ORF NAD 0.004921 0.42615 3.18725
158 3DXY SAM 0.007183 0.45916 3.21101
159 2EWM NAD 0.001442 0.44337 3.21285
160 1XG5 NAP 0.001399 0.44392 3.22581
161 2B4Q NAP 0.003272 0.43116 3.26087
162 1YKF NAP 0.0001994 0.48197 3.29341
163 5H81 NAP 0.001027 0.47442 3.29341
164 1LJ8 NAD 0.004856 0.44285 3.29341
165 4EUE NAI 0.001731 0.43757 3.29341
166 2GSD NAD 0.001343 0.43469 3.29341
167 3V1U NAD 0.006184 0.42948 3.29341
168 2QA1 FAD 0.002102 0.42712 3.29341
169 4JBI NDP 0.008468 0.42339 3.29341
170 3AXB FAD 0.002042 0.42323 3.29341
171 1M2W NAD 0.01144 0.42267 3.29341
172 2X6T NAP 0.006196 0.41954 3.29341
173 1RM0 NAI 0.001049 0.41764 3.29341
174 3G5S FAD 0.003095 0.41638 3.29341
175 3QVP FAD 0.003917 0.40143 3.29341
176 3AXB PRO 0.004529 0.40093 3.29341
177 1JAY NAP 0.002425 0.45697 3.30189
178 2GCG NDP 0.001142 0.4531 3.33333
179 4K28 NAD 0.00004458 0.5248 3.34572
180 2HNK SAH 0.02472 0.41215 3.34728
181 1VL8 NAP 0.001245 0.44085 3.37079
182 1U7T NAD 0.001805 0.44744 3.44828
183 1WP4 NDP 0.002044 0.44511 3.46021
184 2CVZ NDP 0.006867 0.42487 3.46021
185 2AE2 PTO 0.003336 0.4093 3.46154
186 1LUA NAP 0.004567 0.44725 3.48432
187 4FN4 NAD 0.004132 0.42691 3.54331
188 4D3F NAP 0.00167 0.46455 3.54839
189 1EQ2 NAP 0.004565 0.4251 3.54839
190 3WXB NDP 0.003809 0.42599 3.58423
191 1V59 NAD 0.0004856 0.52174 3.59281
192 1O0S NAI 0.0001562 0.50848 3.59281
193 5DN9 NAD 0.00007821 0.48894 3.59281
194 1D1T NAD 0.0001018 0.48753 3.59281
195 1SC6 NAD 0.000159 0.47968 3.59281
196 1LLU NAD 0.0002454 0.46621 3.59281
197 4XYB NDP 0.0008418 0.44508 3.59281
198 5VKT NAP 0.00844 0.41391 3.59281
199 1Z82 NDP 0.01713 0.40519 3.59281
200 3LZW FAD 0.001571 0.42538 3.61446
201 3WV8 ATP 0.00002599 0.55932 3.66972
202 5D4V SAH 0.00423 0.44565 3.73134
203 4NTD FAD 0.003244 0.41361 3.82353
204 2ZAT NAP 0.002924 0.4332 3.84615
205 1LVL NAD 0.0004445 0.49543 3.89222
206 4RQU NAD 0.000137 0.49219 3.89222
207 1E5Q NDP 0.0004696 0.46948 3.89222
208 2B5W NAP 0.0005272 0.4505 3.89222
209 5DP2 NAP 0.006111 0.42458 3.89222
210 2XVF FAD 0.002798 0.41804 3.89222
211 2YX1 SFG 0.04103 0.41516 3.89222
212 3OND ADN 0.001439 0.40938 3.89222
213 3OND NAD 0.001439 0.40938 3.89222
214 4XZ3 COA 0.006626 0.43362 3.91304
215 2Q46 NAP 0.001255 0.45136 3.95257
216 4D79 ATP 0.0004398 0.50419 3.98551
217 4NBU NAI 0.002568 0.43305 4
218 5UAV TFB 0.0003877 0.4531 4.03727
219 5UAV NDP 0.0003877 0.4531 4.03727
220 5U5G NAP 0.002916 0.43581 4.0678
221 1A5Z NAD 0.00006758 0.52968 4.07523
222 3GGO NAI 0.001148 0.42412 4.14013
223 3GGO ENO 0.001148 0.42412 4.14013
224 1W2D ADP 0.04422 0.4199 4.15094
225 5HWK BEZ 0.04113 0.42973 4.16667
226 2CDU ADP 0.00005479 0.55425 4.19162
227 1X14 NAD 0.001028 0.49023 4.19162
228 1V8B NAD 0.00005191 0.48661 4.19162
229 1H2B NAJ 0.0000995 0.48476 4.19162
230 4II2 ATP 0.0007472 0.48469 4.19162
231 4TXI FAD 0.0004971 0.45958 4.19162
232 4RF7 ARG 0.01596 0.44882 4.19162
233 3GMB FAD 0.002385 0.42723 4.19162
234 2CDU FAD 0.001861 0.42694 4.19162
235 4JJF FE9 0.006748 0.42272 4.19162
236 4U7W NDP 0.01075 0.41397 4.19162
237 4JJF N2I 0.009226 0.41229 4.19162
238 1LDM NAD 0.0008765 0.45509 4.25532
239 2O07 MTA 0.01867 0.40356 4.27632
240 5J60 FAD 0.00582 0.40049 4.375
241 3H8V ATP 0.00005593 0.54837 4.45205
242 4DPL NAP 0.004079 0.42715 4.45682
243 5OFW 9TW 0.02004 0.44902 4.4843
244 5TUK FAD 0.002998 0.43794 4.49102
245 1OBB NAD 0.0158 0.41368 4.49102
246 3AB1 FAD 0.003416 0.40893 4.49102
247 1N9G NAP 0.02094 0.40578 4.49102
248 4KOA NDP 0.004545 0.45773 4.5045
249 2G5C NAD 0.0002793 0.47586 4.62633
250 4JZ8 CIT 0.0469 0.42661 4.73186
251 5N2I NAP 0.005176 0.44466 4.74138
252 1X87 NAD 0.0004747 0.48629 4.79042
253 1CDO NAD 0.0007479 0.46708 4.79042
254 3LN9 FLC 0.02138 0.45563 4.79042
255 3GD4 NAD 0.00246 0.45343 4.79042
256 4WES HCA 0.03818 0.42524 4.79042
257 4A0S NAP 0.004334 0.42367 4.79042
258 4G74 FAD 0.003684 0.41554 4.79042
259 3GD4 FAD 0.003277 0.41544 4.79042
260 2IVD FAD 0.005666 0.40835 4.79042
261 1GV0 NAD 0.0009791 0.45308 4.83871
262 1FL2 FAD 0.003804 0.4091 4.83871
263 1UXG NAD 0.0003978 0.44767 4.85437
264 4RDH AMP 0.001278 0.48983 4.86111
265 4RDI ATP 0.002365 0.46813 4.86111
266 3OIG NAD 0.02116 0.4012 4.88722
267 1ZQ9 SAM 0.00354 0.45948 4.91228
268 3DUW SAH 0.03706 0.40617 4.93274
269 2EV9 SKM 0.000553 0.4577 4.94297
270 5A3B APR 0.01465 0.4104 4.9505
271 1BDB NAD 0.003923 0.42088 5.05415
272 1FK8 NAD 0.008179 0.42406 5.05837
273 1X7D NAD 0.00009966 0.49805 5.08982
274 3EF0 ALF 0.0149 0.45668 5.08982
275 1X7D ORN 0.0003939 0.4503 5.08982
276 1VKO NAD 0.0008458 0.45021 5.08982
277 5MQ6 NDP 0.003635 0.44563 5.08982
278 5UAO FAD 0.002734 0.41638 5.08982
279 1Q1R FAD 0.005756 0.40616 5.08982
280 5X20 NAD 0.0006268 0.47374 5.12821
281 5N53 8NB 0.02791 0.44094 5.12821
282 3O03 NAP 0.001637 0.45217 5.15464
283 5AX9 4KT 0.01828 0.4272 5.19481
284 2BD0 NAP 0.003469 0.42531 5.32787
285 2YYY NAP 0.00001101 0.53865 5.38922
286 1DJN ADP 0.0001586 0.50817 5.38922
287 1ZMD NAI 0.0002978 0.48811 5.38922
288 1P0F NAP 0.0004072 0.4631 5.38922
289 2I3G NAP 0.0004937 0.46256 5.38922
290 1P31 EPU 0.00701 0.4448 5.38922
291 1Z45 NAD 0.001689 0.44317 5.38922
292 5FI3 NAP 0.004279 0.42628 5.38922
293 1P3D UMA 0.02243 0.40444 5.38922
294 5KVA SAM 0.009503 0.42917 5.39568
295 4NBT NAD 0.002596 0.43795 5.41667
296 1B8U NAD 0.002265 0.46176 5.47112
297 1JA9 NDP 0.001555 0.43947 5.47445
298 4ZA2 NAD 0.005974 0.42256 5.5336
299 5T9E NAP 0.001754 0.45087 5.53506
300 5T9F NAP 0.001779 0.42769 5.53506
301 5T9F TYR 0.001904 0.42438 5.53506
302 1EJ0 SAM 0.02559 0.41686 5.55556
303 2CFC NAD 0.001186 0.45241 5.6
304 4CJX NAP 0.0007077 0.47139 5.64263
305 2NVK NAP 0.009822 0.46503 5.68862
306 3JV7 NAD 0.0005544 0.4634 5.68862
307 3L9W AMP 0.001372 0.44427 5.68862
308 1YS4 NAP 0.005185 0.44151 5.68862
309 3L9W GSH 0.002732 0.43701 5.68862
310 5MSO NAP 0.01189 0.41439 5.68862
311 4Q9N NAI 0.006903 0.41533 5.7047
312 1EDO NAP 0.000848 0.45016 5.7377
313 5KKA 6V0 0.0009203 0.44872 5.76923
314 3NGL NAP 0.03915 0.40251 5.7971
315 1ZBQ NAD 0.000454 0.46118 5.8104
316 3ICC NAP 0.002033 0.43474 5.88235
317 1ZGA SAH 0.03766 0.41714 5.88235
318 1OMO NAD 0.00003515 0.53373 5.90062
319 3OJO NAD 0.0001332 0.51166 5.98802
320 3KB6 NAD 0.00006945 0.50841 5.98802
321 2IXB NAD 0.0002201 0.47701 5.98802
322 4K5S FAD 0.0004889 0.45709 5.98802
323 2IXB A2G 0.0004154 0.44697 5.98802
324 5TUF FAD 0.001386 0.44149 5.98802
325 2JL1 NAP 0.016 0.41852 6.27178
326 3KLJ FAD 0.001099 0.44302 6.28743
327 4PLG NAI 0.0018 0.42531 6.28743
328 5KVS NAP 0.01741 0.41175 6.28743
329 1T26 NAI 0.003385 0.40542 6.28743
330 1SOW NAD 0.0006281 0.45545 6.40244
331 3VPH NAD 0.0002877 0.46631 6.45161
332 3VPH OXM 0.0007655 0.4442 6.45161
333 1F06 NDP 0.00701 0.40872 6.5625
334 1F06 2NP 0.00701 0.40872 6.5625
335 5O4J PJL 0.005133 0.4162 6.56934
336 5O4J SAH 0.006095 0.41112 6.56934
337 5O4J 9KH 0.006095 0.41112 6.56934
338 3R7F CP 0.03663 0.43274 6.57895
339 3ABI NAD 0.000115 0.49196 6.58683
340 1Y8Q ATP 0.004363 0.43905 6.58683
341 3A06 NDP 0.01071 0.40143 6.58683
342 2QZZ NAP 0.00833 0.40006 6.60377
343 1DXY NAD 0.0001072 0.504 6.60661
344 3TN7 NJP 0.001659 0.44087 6.61479
345 1VI2 NAD 0.003423 0.44996 6.66667
346 4YCA NDP 0.0007012 0.4683 6.80272
347 2DFV NAD 0.00001662 0.53517 6.88623
348 4XQC NAD 0.000347 0.43832 6.88623
349 4XQC 13D 0.0004247 0.43313 6.88623
350 4B7X NAP 0.004125 0.42 6.88623
351 1NPD NAD 0.004306 0.43931 6.94444
352 1DRV A3D 0.005823 0.43915 6.95971
353 2DKN NAI 0.001312 0.45054 7.05882
354 2Q2V NAD 0.00131 0.4375 7.05882
355 2J0B UDP 0.047 0.43164 7.14286
356 3TWO NDP 0.00325 0.41975 7.18563
357 5JAQ NAI 0.005359 0.4036 7.18563
358 3A28 NAD 0.005482 0.42177 7.36434
359 4CQM NAP 0.001775 0.44227 7.37705
360 1Q7B NAP 0.01168 0.40798 7.37705
361 2Q7V FAD 0.003175 0.40823 7.38462
362 4TQG NDP 0.005329 0.42468 7.43034
363 5I39 FAD 0.003422 0.41274 7.48503
364 2GAG NAD 0.006003 0.40547 7.48503
365 4BV6 FAD 0.003015 0.40904 7.50507
366 2Q1W NAD 0.001831 0.43658 7.50751
367 3SJU NDP 0.001322 0.44494 7.52688
368 5GT9 NAP 0.0009028 0.45176 7.60456
369 5JE8 NAD 0.00005571 0.52049 7.61589
370 4UP3 NDP 0.01593 0.41862 7.64331
371 2CVQ NDP 0.001724 0.44551 7.64526
372 1VJT NAD 0.02175 0.41754 7.78443
373 1O94 ADP 0.0001733 0.50241 7.95455
374 1NVM NAD 0.000004669 0.54592 8.01282
375 1GEE NAD 0.004225 0.42651 8.04598
376 2OOR NAD 0.01151 0.42525 8.04598
377 1E3I CXF 0.0001807 0.46582 8.08383
378 2NU8 COA 0.001529 0.45347 8.08383
379 2AHR NAP 0.01156 0.40818 8.10811
380 5GZ6 NDP 0.003858 0.45075 8.28221
381 5GZ6 7C3 0.004955 0.43943 8.28221
382 3WBF NAP 0.000643 0.46369 8.38323
383 2RGJ FAD 0.001553 0.43701 8.38323
384 3WBF API 0.001597 0.43652 8.38323
385 1KYQ NAD 0.000005744 0.60349 8.39416
386 1HYH NAD 0.0002371 0.47568 8.41424
387 2JAP NDP 0.002243 0.43547 8.50202
388 2JAH NDP 0.005431 0.41963 8.50202
389 2DT5 NAD 0.0001062 0.49688 8.53081
390 1P1C SAH 0.003217 0.44807 8.54271
391 3CBG SAH 0.01884 0.42654 8.62069
392 1HYE NAP 0.003598 0.44583 8.6262
393 2Q0L NAP 0.007581 0.45012 8.68167
394 2Q0L FAD 0.005 0.40113 8.68167
395 1NYT NAP 0.002471 0.44723 8.85609
396 4GKV NAD 0.0006026 0.45081 8.92857
397 1F8F NAD 0.0006257 0.47377 8.98204
398 1IY8 NAD 0.004238 0.42408 8.98876
399 5F5N NAD 0.01112 0.41567 8.99654
400 1H5Q NAP 0.000706 0.45616 9.0566
401 3QWI NAP 0.001238 0.44348 9.25926
402 3QWI CUE 0.00497 0.40122 9.25926
403 1WDK NAD 0.0001147 0.51465 9.28144
404 4MP8 NAD 0.00006185 0.48074 9.28144
405 2DKH FAD 0.001112 0.44281 9.28144
406 1LTH NAD 0.00003765 0.53238 9.40439
407 2HJR APR 0.0001363 0.5112 9.45122
408 3SJ7 NDP 0.001282 0.45097 9.52381
409 4HXY NDP 0.0007044 0.4562 9.58084
410 3X0D SAH 0.04898 0.40018 9.58084
411 1PZG A3D 0.004868 0.40892 9.66767
412 2F1K NAP 0.00002704 0.53018 9.67742
413 2HMT NAI 0.0006916 0.48246 9.72222
414 2HK9 ATR 0.0001102 0.56255 9.81818
415 2HK9 NAP 0.000458 0.4764 9.81818
416 1QMG APX 0.01189 0.42188 9.88024
417 2GLX NDP 0.01903 0.40999 9.93976
418 2YVJ NAI 0.0004485 0.50377 10.0917
419 4MDH NAD 0.004543 0.43014 10.1796
420 2X3N FAD 0.001889 0.42451 10.1796
421 5MDH NAD 0.005084 0.42803 10.2102
422 3A4V NAD 0.004076 0.41385 10.4101
423 3A4V PYR 0.004076 0.41385 10.4101
424 5LOG SAH 0.03216 0.40921 10.7296
425 1U1I NAD 0.001572 0.43437 10.7784
426 4YSX MLI 0.04818 0.42562 10.7784
427 4JK3 NAD 0.00001031 0.54851 10.8108
428 4J4H NAI 0.0007174 0.42135 11.1969
429 4J4H 1J1 0.0007174 0.42135 11.1969
430 3H4V NAP 0.01072 0.40954 11.8056
431 1GY8 NAD 0.002181 0.43598 11.976
432 1LSS NAD 0.0001714 0.51512 12.1429
433 4NBW NAD 0.01669 0.40568 12.8405
434 4YMH SAH 0.04278 0.40063 12.9167
435 1YQD NAP 0.0123 0.40095 13.1737
436 3MB5 SAM 0.0113 0.42291 13.3333
437 3SSO SAH 0.006231 0.44082 13.4731
438 2AG5 NAD 0.004723 0.42448 13.8211
439 1GEG NAD 0.006529 0.41859 14.0625
440 4X9M FAD 0.005074 0.40267 14.0719
441 4XUC SAM 0.00737 0.40786 14.2202
442 4XUC 43G 0.00737 0.40786 14.2202
443 3VYW SAM 0.04114 0.40146 14.2857
444 1JG3 ADN 0.02528 0.41712 14.4681
445 5EZ7 FAD 0.00379 0.40916 14.9701
446 2GZ3 NAP 0.0004738 0.42354 15.5689
447 5ITV NAI 0.0009415 0.45101 15.6863
448 4J36 FAD 0.0002422 0.4693 16.1677
449 4J36 1HR 0.00108 0.42105 16.1677
450 1C3V NDP 0.0008095 0.45371 16.7347
451 2DC1 NAD 0.0002809 0.48226 17.7966
452 5L95 AMP 0.0003212 0.50643 25
453 1E6E FAD 0.002808 0.42007 25
Pocket No.: 2; Query (leader) PDB : 3CMC; 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: 3cmc.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3CMC; 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: 3cmc.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CMC; 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: 3cmc.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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