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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 (7)
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 2QE0 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1UXN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1KY8 Kd = 1 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1UXU - G3H C3 H7 O6 P C([C@H](C=....
7 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
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 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KY8; Ligand: NAP; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 1ky8.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF7 ARG 1.1976
2 2W41 ADP 1.1976
3 2ZWI C5P 1.34048
4 1XA4 COA 1.373
5 5ZKC 3C0 1.42518
6 5FPN KYD 1.59681
7 3ZIU LSS 1.59681
8 5KJW 53C 1.63934
9 3BJE URA 1.7192
10 5H3A D16 1.76678
11 5H3A UMP 1.76678
12 4JBL MET 1.76991
13 1GAD NAD 1.81818
14 3DXY SAM 1.83486
15 1KAE NAD 1.84332
16 3BRE C2E 1.95531
17 3H9E NAD 2.02312
18 1H3F TYE 2.08333
19 6GNF ADP 2.19561
20 1G51 AMP 2.39521
21 4TVD BGC 2.39521
22 1KZL CRM 2.40385
23 4WCX MET 2.5
24 2Z48 A2G 2.5463
25 2Z48 NGA 2.5463
26 1ODJ GMP 2.55319
27 5JE8 NAD 2.64901
28 3B20 NAD 2.65487
29 3WQM B29 2.65781
30 4P7U 1PS 2.67857
31 3QSB 743 2.73224
32 4I9A NCN 2.77778
33 1EBF NAD 2.7933
34 4Z7X 3CX 2.94118
35 3V1Y NAD 2.96736
36 1Q19 SSC 2.99401
37 4Z0H NAD 2.99401
38 2RHO GSP 3.07692
39 5F7J ADE 3.125
40 5EYW PGA 3.21285
41 2VT3 ATP 3.25581
42 3LJU IP9 3.36788
43 4LH7 NMN 3.40557
44 4LH7 1X8 3.40557
45 2NU8 COA 3.47222
46 5CQG 55C 3.59281
47 2X1L ADN 3.59281
48 2IU8 PLM 3.74332
49 5NM7 GLY 3.7594
50 4AMV F6R 3.79242
51 2BIF BOG 3.83795
52 1HYH NAD 3.8835
53 4AVV CD 3.92157
54 1T36 U 3.9267
55 2WMC MGP 3.93258
56 1IK4 PGH 3.94737
57 1OBB MAL 3.95833
58 1W5F G2P 3.96601
59 1PTR PRB 4
60 1LSH PLD 4.07523
61 2POC BG6 4.08719
62 5L2R MLA 4.19162
63 2RI1 GLP 4.25532
64 1J5P NAD 4.34783
65 5TI9 NFK 4.47368
66 5FUI APY 4.54545
67 4ZDJ UTP 4.59082
68 2OEM 1AE 4.60048
69 1KYQ NAD 4.74453
70 4R84 CSF 4.79042
71 3SUC ATP 4.79275
72 4UBS DIF 4.83461
73 2HMT NAI 4.86111
74 3TAO PGH 4.86891
75 1UPR 4IP 4.87805
76 3NIP 16D 4.90798
77 3SAO DBH 5
78 5TC4 NAD 5.06329
79 2GMM MAN MAN 5.15873
80 2GN3 MAN 5.15873
81 4YMZ 13P 5.17928
82 5OCG 9R5 5.29101
83 1OFU GDP 5.3125
84 5MRH Q9Z 5.38922
85 2RC8 DSN 5.44218
86 1X9I G6Q 5.62914
87 3TD3 GLY 5.69106
88 5OF1 SAL 5.71429
89 6FA4 D1W 5.78035
90 1I7M CG 5.97015
91 3DZ6 M8E 5.97015
92 3UDG TMP 5.98007
93 6BVL EBY 5.98802
94 5GP0 GPP 6.04027
95 3NZ1 3NY 6.13027
96 5NXX 3Q7 6.34328
97 4CMI M4V 6.59722
98 1QO0 BMD 6.63265
99 4M3P HCS 6.65025
100 4V3C C 6.70103
101 2YPI PGA 6.88259
102 4R2M ANP 6.96203
103 4BI7 PGA 7.00389
104 2YK7 CSF 7.05521
105 5MWE TCE 7.14286
106 5UAV TFB 7.14286
107 5UAV NDP 7.14286
108 6GNO XDI 7.40741
109 2G7C GLA GAL NAG 7.45098
110 2XG5 EC5 7.51445
111 2XG5 EC2 7.51445
112 5KVS NAP 7.53247
113 1CT9 AMP 7.58483
114 1MID LAP 7.69231
115 5ZZ6 NAD 7.69231
116 1ZOT EMA 7.82123
117 1G2O IMH 7.83582
118 4YJK URA 7.93651
119 4B4Q A2G GAL NAG FUC GAL GLC 7.94702
120 2RDE C2E 7.96813
121 5WHU SIA GAL GLC 8.05369
122 3UBM COA 8.11403
123 2NVK NAP 8.19672
124 1SQL GUN 8.21918
125 2Z4T C5P 8.38323
126 3IA4 MTX 8.64198
127 3A4T SFG 8.75912
128 5G48 1FL 9.09091
129 3FXU TSU 9.18033
130 5Y4R C2E 9.18367
131 1IH7 GMP 9.38124
132 3LXI CAM 9.97625
133 5LWY OLB 10.084
134 5AOG IAC 10.0977
135 1UOU CMU 10.1266
136 3AQT RCO 10.2041
137 3QPB URA 10.2837
138 1U4L H1S 10.2941
139 1X0P FAD 10.4895
140 5TCI MLI 10.5072
141 3H0L ADP 10.6383
142 1PDZ PGA 10.8295
143 5O2D 9HH 11
144 1W8S FBP 11.0266
145 2BTM PGA 11.1111
146 2VCN ISZ 11.1111
147 1ZQ9 SAM 11.2281
148 1F9V ADP 11.2392
149 4WXJ GLU 11.8959
150 1UYY BGC BGC 12.2137
151 3BP1 GUN 13.1034
152 1BWO LPC 13.3333
153 3VKX T3 14.1762
154 3AB4 THR 15.1685
155 2DTJ THR 15.1685
156 3GUZ PAF 15.3409
157 4Q86 AMP 15.3693
158 5M45 AMP 16.0714
159 6BVE PGA 16.7347
160 3RZ3 U94 16.9399
161 3LF0 ATP 17.5439
162 5KHD C2E 18.6813
163 1SW0 PGA 20.1613
164 5TVF CGQ 23.5294
165 2DT5 NAD 26.0664
166 5JFL NAD 29.3413
167 3IWD M2T 30.8824
168 5DBV COA 31.4607
169 1EZ0 NAP 32.9341
170 2Y5D NAP 33.7325
171 3SZB I1E 34.3284
172 4OE4 NAD 36.7265
173 3HAZ NAD 37.3253
174 4NS3 NAD 38.1238
175 5UCD NAP 39.8249
176 6FK3 PPI 41.1178
177 2BJK NAD 42.3154
178 5KF6 NAD 42.515
179 4I3V NAD 42.8279
180 4LH0 GLV 43.3134
181 1T90 NAD 44.0329
182 5N5S NAP 44.1118
183 3IWJ NAD 44.1118
184 3EFV NAD 44.1558
185 4YWV SSN 44.3011
186 4A0M NAD 44.5564
187 4I8P NAD 44.7106
188 4PXL NAD 45.1098
189 6MVU K4V 45.1098
190 5X5U NAD 45.3465
191 5L13 6ZE 46.1078
192 2WME NAP 46.1224
193 2WOX NDP 46.2168
194 3RHJ NAP 46.3074
195 4PZ2 NAD 46.3074
196 3IWK NAD 46.507
197 4ZUL UN1 46.7066
198 1O9J NAD 47.1058
199 5L2M 6ZY 47.1058
200 6B5G NAD 47.4645
201 6B5G CQY 47.4645
202 4I9B 1KA 47.9042
203 4I9B NAD 47.9042
204 3JZ4 NAP 48.2328
205 3VZ3 SSN 49.0153
206 3VZ3 NAP 49.0153
207 2IMP NAI 49.6868
208 2IMP LAC 49.6868
Pocket No.: 2; Query (leader) PDB : 1KY8; Ligand: NAP; 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: 1ky8.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KY8; Ligand: NAP; 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: 1ky8.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KY8; Ligand: NAP; 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: 1ky8.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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