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Receptor
PDB id Resolution Class Description Source Keywords
1LQA 1.6 Å EC: 1.-.-.- TAS PROTEIN FROM ESCHERICHIA COLI IN COMPLEX WITH NADPH ESCHERICHIA COLI TIM BARREL STRUCTURE 2 FUNCTION PROJECT S2F STRUCTURAL GEOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI TAS PROTE NADP(H)-DEPENDENT ALDO-KETO REDUCTASE PROTEINS: V. 53 323 2003 STRUCT.,FUNCT.,GENET.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:1400;
B:1401;
Valid;
Valid;
none;
none;
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745.421 C21 H30 N7 O17 P3 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LQA 1.6 Å EC: 1.-.-.- TAS PROTEIN FROM ESCHERICHIA COLI IN COMPLEX WITH NADPH ESCHERICHIA COLI TIM BARREL STRUCTURE 2 FUNCTION PROJECT S2F STRUCTURAL GEOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI TAS PROTE NADP(H)-DEPENDENT ALDO-KETO REDUCTASE PROTEINS: V. 53 323 2003 STRUCT.,FUNCT.,GENET.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 1LQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1LQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1LQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LQA; Ligand: NDP; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 1lqa.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3EXS 5RP 1.35747
2 1FDJ 13P 1.44509
3 3VGL BGC 1.55763
4 5LB3 ADP 1.7341
5 2BO4 FLC 1.7341
6 4UTW RFW 1.74672
7 2IV3 UDP 1.75439
8 5A04 BGC 1.76991
9 4KCT PYR 1.80361
10 3RS8 ALA TRP LEU PHE GLU ALA 2.02312
11 3B0P FMN 2.02312
12 2PYW SR1 2.02312
13 5ZA2 NXL 2.02312
14 5C8W PCG 2.0979
15 3UG4 AHR 2.31214
16 4JEJ 1GP 2.45902
17 2XZ9 PYR 2.46914
18 4XWM CBI 2.60116
19 5TVM PUT 2.80702
20 4G86 BNT 2.8169
21 1RRC ADP 2.99003
22 3ESS 18N 3.04348
23 4NAE 1GP 3.11111
24 5BOE PEP 3.17919
25 5L2R MLA 3.17919
26 3N9R TD3 3.25733
27 3JUC PCA 3.26797
28 6GVZ CHO 3.27869
29 3TAO PGH 3.37079
30 3R75 PYR 3.46821
31 1D8C GLV 3.46821
32 1QPR PPC 3.52113
33 2BTM PGA 3.57143
34 2YPI PGA 3.64372
35 6E1Q CFA 3.75723
36 5AHN IMP 3.75723
37 2J5V PCA 3.75723
38 4IP7 FLC 3.75723
39 3RGG AIR 3.77358
40 4DDY DN6 3.80228
41 2V2G BEZ 3.86266
42 3OQJ 3CX 3.89105
43 1P77 ATR 4.04412
44 4UFH GIF 4.04624
45 5LNW HG3 4.11392
46 5LNW RP5 4.11392
47 3PH4 AOS 4.14201
48 1P0Z FLC 4.58015
49 5TCI MLI 4.62428
50 3HQP FDP 4.62428
51 3HEE R5P 4.69799
52 4I9A NCN 4.86111
53 5M8T 0TR 4.91329
54 1KC7 PPR 5.20231
55 4C2C ALA ALA ALA 5.20231
56 5A96 GTP 5.22088
57 3LTW HLZ 5.35714
58 3UWV 2PG 5.36398
59 1UI0 URA 5.36585
60 5N9X THR 5.49133
61 3OVR 5SP 5.70175
62 1W6F ISZ 5.7554
63 2AL2 PEP 5.78035
64 2DC1 CIT 5.9322
65 2YKL NLD 6.01852
66 1SW0 PGA 6.04839
67 1GVF PGH 6.29371
68 5AEW BNL 6.38298
69 2F6U CIT 6.41026
70 3X27 TRP 6.56716
71 3KIF GDL 6.60377
72 1JIL 485 6.6474
73 4YMZ 13P 6.77291
74 1QH9 LAC 6.89655
75 1VKF CIT 6.91489
76 2FT0 ACO 7.23404
77 1WOQ BGC 7.49064
78 1DBT U5P 7.53138
79 1PA9 CSN 7.74648
80 5FJJ MAN 8.09249
81 6BVE PGA 8.16327
82 6APL C5P 8.3815
83 5EYW PGA 8.43373
84 1PVC ILE SER GLU VAL 8.63787
85 1DTD GLU 8.91089
86 4BI7 PGA 8.94942
87 5F7U GLC GLC 8.95954
88 3NGU ADP 10.596
89 4IJ6 SEP 11.3744
90 4USI AKG 11.6883
91 5H9O GLC 12.4277
92 1F4X MGS 12.963
93 3AI8 HNQ 13.2812
94 3TUR DGL 14.2857
95 3H0L ADP 14.8936
96 1ZGD NAP 20.5128
97 4IJR NDP 22.3837
98 3NTY NAP 23.2198
99 3NTY 5P3 23.2198
100 3CV6 NAP 23.2198
101 3CV6 HXS 23.2198
102 1MAR ZST 23.4921
103 1MAR NAP 23.4921
104 1ZUA NAP 23.6593
105 1ZUA TOL 23.6593
106 1AFS NAP 24.4582
107 4H8N NDP 24.5161
108 2BGS NDP 27.4566
109 5AZ1 NDP 31.2139
110 1VBJ NAP 31.6726
111 1MI3 NAD 31.677
112 3CV7 NAP 31.6923
113 3CV7 C2U 31.6923
114 5ZCM NDP DTT 32.2581
115 1EKO I84 33.3333
116 1EKO NAP 33.3333
117 1FRB ZST 35.2381
118 2WZM NA7 35.689
119 3CAQ NDP 41.1043
120 5Z6T NAP 42.2741
121 1VP5 NAP 42.953
122 3KRB NAP 43.7126
123 1M9H NAD 43.8849
124 4JTA NAP 48.6486
125 1EXB NDP 48.7952
Pocket No.: 2; Query (leader) PDB : 1LQA; Ligand: NDP; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 1lqa.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1AMU AMP 2.31214
2 5TVF PUT 2.80702
3 3OF1 CMP 2.84553
4 3DAK ANP 3.44828
5 1V7Z CRN 3.84615
6 3PA8 621 3.93701
7 4RW3 IPD 3.97351
8 2O1V ADP 4.04624
9 5K1F IMP 4.33526
10 1DQX BMP 4.49438
11 1PCA VAL 7.51445
12 2OHV NHL 9.84848
13 3I7V B4P 15.6716
Pocket No.: 3; Query (leader) PDB : 1LQA; Ligand: NDP; 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: 1lqa.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LQA; Ligand: NDP; 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: 1lqa.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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