Receptor
PDB id Resolution Class Description Source Keywords
1KY8 2.4 Å EC: 1.2.1.9 CRYSTAL STRUCTURE OF THE NON-PHOSPHORYLATING GLYCERALDEHYDE- PHOSPHATE DEHYDROGENASE THERMOPROTEUS TENAX GAPN ALDH OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF THE ALLOSTERIC NON-PHOSPHO GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM THE HYPERTHERMOPHILIC ARCHAEUM THERMOPROTEUS TENAX J.BIOL.CHEM. V. 277 19938 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1001;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAP A:999;
Valid;
none;
Kd = 1 uM
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KY8 2.4 Å EC: 1.2.1.9 CRYSTAL STRUCTURE OF THE NON-PHOSPHORYLATING GLYCERALDEHYDE- PHOSPHATE DEHYDROGENASE THERMOPROTEUS TENAX GAPN ALDH OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF THE ALLOSTERIC NON-PHOSPHO GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM THE HYPERTHERMOPHILIC ARCHAEUM THERMOPROTEUS TENAX J.BIOL.CHEM. V. 277 19938 2002
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1UXN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1KY8 Kd = 1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1UXU - G3H C3 H7 O6 P C([C@H](C=....
4 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1UXN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1KY8 Kd = 1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1UXU - G3H C3 H7 O6 P C([C@H](C=....
4 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I3W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2QE0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1UXN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1KY8 Kd = 1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 1UXU - G3H C3 H7 O6 P C([C@H](C=....
8 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KY8; Ligand: NAP; Similar sites found: 124
This union binding pocket(no: 1) in the query (biounit: 1ky8.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.007448 0.47268 None
2 4PNI KQQ 0.01548 0.40653 1.39721
3 2BH9 NAP 0.006501 0.44303 1.43149
4 3TI8 LNV 0.001209 0.4112 1.51899
5 2NCD ADP 0.01169 0.45709 1.66667
6 4JBL MET 0.03307 0.41936 1.76991
7 1BGV GLU 0.0002065 0.43601 1.78174
8 2ZO9 MLI 0.001298 0.48542 1.82482
9 3MAG SAH 0.008993 0.42684 2.28013
10 1V6A TRE 0.01917 0.44609 2.40964
11 2P8B NSK 0.0000001642 0.41345 2.43902
12 1M9H NAD 0.01098 0.40484 2.51799
13 1PEA ACM 0.01191 0.47403 2.5974
14 3DGB MUC 0.01201 0.43875 2.6178
15 1I2B USQ 0.0000002778 0.41763 2.72277
16 1I2B NAD 0.0000002778 0.41763 2.72277
17 1I2B UPG 0.0000002778 0.41763 2.72277
18 2GJN FMN 0.01111 0.40943 2.7439
19 2GJN NIS 0.01237 0.40301 2.7439
20 3OYZ ACO 0.0002066 0.43994 2.77136
21 1WDA BAG 0.01329 0.4449 2.79441
22 1Z44 FMN 0.02264 0.42264 2.95858
23 3PLN U5P 0.03132 0.43085 3.06604
24 2RL1 UD1 0.01182 0.40843 3.06604
25 1JQN DCO 0.0001383 0.45537 3.19361
26 1SJD NPG 0.006191 0.42147 3.26087
27 4FFS BIG 0.01285 0.41213 3.34728
28 4Q3S X7A 0.006039 0.41527 3.37662
29 1V5F TPP 0.0000004289 0.42348 3.39321
30 1V5F FAD 0.0000004289 0.42348 3.39321
31 3RO7 TDR 0.00000001234 0.42358 3.39623
32 2WA4 069 0.02056 0.42803 3.4384
33 4IXW IXW 0.02356 0.43286 3.54331
34 4B63 NAP 0.0000001698 0.42698 3.59281
35 2X1L ADN 0.0204 0.41552 3.59281
36 4B63 FAD 0.000002127 0.4077 3.59281
37 4B63 ORN 0.000002127 0.4077 3.59281
38 5AYC BGC BMA 0.004636 0.42761 3.62694
39 1C1L GAL BGC 0.04549 0.4359 3.64964
40 1JA9 NDP 0.00000001827 0.41189 3.64964
41 2F2U M77 0.005366 0.45918 3.73134
42 2IU8 PLM 0.007312 0.42066 3.74332
43 1L8N GCW 0.01779 0.40672 3.79242
44 2NPX FAD 0.002914 0.40411 3.80313
45 1GEE NAD 0.003592 0.41448 3.83142
46 1X1T NAD 0.0000001402 0.40294 3.84615
47 2WMC MGP 0.03632 0.42443 3.93258
48 1IK4 PGH 0.01449 0.42667 3.94737
49 1K97 CIR 0.00000003386 0.41353 3.95604
50 1K97 ASP 0.00000003386 0.41353 3.95604
51 1TV5 N8E 0.0002578 0.49409 4.06321
52 1TV5 ORO 0.000974 0.47661 4.06321
53 1TV5 A26 0.0004435 0.47178 4.06321
54 1TV5 FMN 0.0001399 0.43333 4.06321
55 5A2J ALA PRO ASP THR ARG PRO 0.009228 0.48375 4.09836
56 3HB5 E2B 0.00974 0.41409 4.28135
57 1SAY PYR 0.00000001675 0.43524 4.70914
58 1SJW NGV 0.0001361 0.44405 4.86111
59 4Q0A 4OA 0.006813 0.43505 4.96689
60 1T26 GBD 0.000000000009445 0.46885 4.96894
61 1W31 SHO 0.0003437 0.40187 4.97076
62 1MXI SAH 0.001786 0.45921 5
63 2PP3 LGT 0.02221 0.42301 5.02513
64 1DXY NAD 0.000000001532 0.4343 5.1051
65 1ONX ASP 0.0001615 0.47307 5.12821
66 2GMM MAN MAN 0.04447 0.40471 5.15873
67 2GN3 MAN 0.04824 0.40126 5.15873
68 1VL8 NAP 0.002276 0.41624 5.24345
69 4COQ SAN 0.01421 0.45793 5.26316
70 4F4S EFO 0.01863 0.44212 5.26316
71 2Z9V PXM 0.03003 0.43176 5.35714
72 2GSQ GBI 0.01444 0.41283 5.44554
73 1HKU NAD 0.00003748 0.48055 5.58659
74 1X9I G6Q 0.04673 0.40038 5.62914
75 4JTA NAP 0.000003729 0.41296 5.70571
76 3EAU NDP 0.000000008386 0.42257 5.8104
77 3EAU PDN 0.000000008386 0.42257 5.8104
78 1W7J ADP BEF 0.01651 0.42211 5.96026
79 3F81 STT 0.04127 0.44939 6.01093
80 1Y42 TYR 0.01443 0.44762 6.12245
81 4F8L GAL 0.00625 0.51527 6.2069
82 4ASJ N6A 0.01599 0.4085 6.48464
83 1EJE FMN 0.01528 0.42042 6.77083
84 3PHQ KDO 0.009814 0.50898 6.91244
85 2XG5 EC5 0.0003783 0.53589 7.51445
86 2I3G NAP 0.002507 0.41726 7.67045
87 1RN8 DUP 0.009922 0.4151 7.89474
88 1FRW GTP 0.0000014 0.40512 8.24742
89 3ZPG 5GP 0.02108 0.46654 8.37696
90 2Z4T C5P 0.01056 0.43781 8.38323
91 1SS4 GSH 0.003926 0.52889 8.49673
92 1SS4 CIT 0.005697 0.5176 8.49673
93 3A2Y TS5 0.02092 0.4177 8.62944
94 1JQ5 NAD 0.000000009603 0.44386 8.91892
95 2PR5 FMN 0.02248 0.4134 9.09091
96 2E1A MSE 0.003466 0.47301 9.33333
97 1IH7 GMP 0.02699 0.42018 9.38124
98 3LXI CAM 0.02718 0.42599 9.97625
99 2DTJ THR 0.03704 0.40907 15.1685
100 3GUZ PAF 0.0305 0.41311 15.3409
101 1N9L FMN 0.0245 0.41184 16.5138
102 3S9K CIT 0.001606 0.56515 20.339
103 2DT5 NAD 0.006775 0.40331 26.0664
104 1EZ0 NAP 0.000000009723 0.53294 32.9341
105 2Y5D NAP 0.0000000009538 0.54428 33.7325
106 4OE4 NAD 0.0000000003261 0.50358 36.7265
107 3HAZ NAD 0.0000000000007109 0.64699 37.3253
108 5UCD NAP 0.005043 0.47025 39.8249
109 2BJK NAD 0.00000000000235 0.65884 42.3154
110 4I3V NAD 0.0000000000001745 0.67033 42.8279
111 4LH0 GLV 0.000000000004564 0.66304 43.3134
112 1T90 NAD 0.000000000004389 0.62935 44.0329
113 3EFV NAD 0.0000000001389 0.71094 44.1558
114 4A0M NAD 0.0000000000001242 0.67544 44.5564
115 4I8P NAD 0.0000000000002668 0.68034 44.7106
116 2WME NAP 0.000000000502 0.49351 46.1224
117 3RHJ NAP 0.000000000006001 0.70737 46.3074
118 3IWK NAD 0.0000000008378 0.50596 46.507
119 1O9J NAD 0.000000000001268 0.64021 47.1058
120 4I9B NAD 0.00000000005127 0.52279 47.9042
121 3JZ4 NAP 0.0000000000719 0.73792 48.2328
122 3VZ3 SSN 0.0000000001764 0.60586 49.0153
123 3VZ3 NAP 0.0000000001207 0.58836 49.0153
124 2IMP NAI 0.0000000001033 0.61673 49.6868
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