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 280 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 247 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 177 families.
1 1LQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 159
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 DG1 0.68 1
8 1DG 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 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LQA; Ligand: NDP; Similar sites found: 79
This union binding pocket(no: 1) in the query (biounit: 1lqa.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EXS 5RP 0.02526 0.40752 1.35747
2 3VGL BGC 0.03164 0.40982 1.55763
3 5LB3 ADP 0.01746 0.4235 1.7341
4 2BO4 FLC 0.03096 0.41755 1.7341
5 4KCT PYR 0.02563 0.41468 1.80361
6 3B0P FMN 0.01847 0.40744 2.02312
7 2PYW SR1 0.04662 0.40588 2.02312
8 4JEJ 1GP 0.004989 0.44293 2.45902
9 2XZ9 PYR 0.04891 0.40433 2.46914
10 4XWM CBI 0.04138 0.40837 2.60116
11 5TVM PUT 0.03645 0.4082 2.80702
12 4G86 BNT 0.02752 0.42731 2.8169
13 3ESS 18N 0.01711 0.42781 3.04348
14 4NAE 1GP 0.01777 0.42373 3.11111
15 3JUC PCA 0.04619 0.40244 3.26797
16 3R75 PYR 0.03882 0.40808 3.46821
17 1D8C GLV 0.01975 0.4049 3.46821
18 1QPR PPC 0.01223 0.40346 3.52113
19 2YPI PGA 0.03883 0.40145 3.64372
20 3GLC R5P 0.03472 0.40053 3.72881
21 2J5V PCA 0.03099 0.4188 3.75723
22 3OQJ 3CX 0.04695 0.40442 3.89105
23 1P77 ATR 0.03064 0.41457 4.04412
24 3PH4 AOS 0.04102 0.4038 4.14201
25 1P0Z FLC 0.04249 0.4068 4.58015
26 3HQP FDP 0.02166 0.42276 4.62428
27 1KC7 PPR 0.01801 0.4291 5.20231
28 4C2C ALA ALA ALA 0.02788 0.40616 5.20231
29 1B57 PGH 0.03789 0.40201 5.20231
30 5N9X THR 0.01806 0.42471 5.49133
31 4JGT PYR 0.03403 0.4172 5.68562
32 3OVR 5SP 0.01092 0.4028 5.70175
33 1W6F ISZ 0.03056 0.41416 5.7554
34 2YKL NLD 0.03529 0.40016 6.01852
35 1GVF PGH 0.03577 0.4109 6.29371
36 1JIL 485 0.01688 0.40006 6.6474
37 4YMZ 13P 0.04336 0.40251 6.77291
38 4DSU BZI 0.03037 0.41644 6.87831
39 1VKF CIT 0.03792 0.40374 6.91489
40 2FT0 ACO 0.0137 0.4137 7.23404
41 1WOQ BGC 0.01858 0.41805 7.49064
42 1DBT U5P 0.01243 0.40914 7.53138
43 1PA9 CSN 0.02504 0.4043 7.74648
44 5FJJ MAN 0.0003905 0.50137 8.09249
45 5EYW PGA 0.02994 0.41109 8.43373
46 1DTD GLU 0.04941 0.4019 8.91089
47 4BI7 PGA 0.03478 0.40763 8.94942
48 5F7U GLC GLC 0.02066 0.42518 8.95954
49 4IJ6 SEP 0.03672 0.40972 11.3744
50 5H9O GLC 0.03636 0.41185 12.4277
51 1F4X MGS 0.03169 0.41121 12.963
52 3TUR DGL 0.03248 0.41423 14.2857
53 3H0L ADP 0.02263 0.41754 14.8936
54 1ZGD NAP 0.0000000008948 0.60515 20.5128
55 4IJR NDP 0.000000001685 0.66006 22.3837
56 3CV6 NAP 0.00000001129 0.5643 23.2198
57 3CV6 HXS 0.00000001268 0.55617 23.2198
58 3NTY NAP 0.00000001262 0.55598 23.2198
59 3NTY 5P3 0.00000001413 0.54816 23.2198
60 1ZUA NAP 0.00000002951 0.60745 23.6593
61 1ZUA TOL 0.00000002951 0.60745 23.6593
62 1AFS NAP 0.000000003658 0.63391 24.4582
63 4H8N NDP 0.00000005603 0.59404 24.5161
64 2BGS NDP 0.0000000003839 0.62871 27.4566
65 5AZ1 NDP 0.000000005972 0.63829 31.2139
66 1VBJ NAP 0.00000000006927 0.71496 31.6726
67 1MI3 NAD 0.000000022 0.57283 31.677
68 3CV7 NAP 0.000000009424 0.57315 31.6923
69 3CV7 C2U 0.00000001063 0.56447 31.6923
70 1EKO NAP 0.000000002773 0.55645 33.3333
71 1EKO I84 0.000000003093 0.54894 33.3333
72 1FRB ZST 0.00000001116 0.55096 35.2381
73 2WZM NA7 0.00000006133 0.65261 35.689
74 3CAQ NDP 0.00000001223 0.5261 41.1043
75 1VP5 NAP 0.000000001386 0.66342 42.953
76 3KRB NAP 0.000000003437 0.58435 43.7126
77 1M9H NAD 0.000000001252 0.66517 43.8849
78 4JTA NAP 4.783e-16 0.86765 48.6486
79 1EXB NDP 8.882e-16 0.85861 48.7952
Pocket No.: 2; Query (leader) PDB : 1LQA; Ligand: NDP; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 1lqa.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OF1 CMP 0.03381 0.40459 2.84553
2 3DAK ANP 0.01994 0.40268 3.44828
3 2BTM PGA 0.04122 0.40369 3.57143
4 4RW3 IPD 0.0341 0.40809 3.97351
5 3HEE R5P 0.03095 0.41032 4.69799
6 4I9A NCN 0.01138 0.41416 4.86111
7 1PCA VAL 0.03508 0.40687 7.51445
8 2OHV NHL 0.02197 0.41823 9.84848
9 3I7V B4P 0.003097 0.41081 15.6716
Pocket No.: 3; Query (leader) PDB : 1LQA; Ligand: NDP; 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: 1lqa.bio3) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LQA; Ligand: NDP; 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: 1lqa.bio3) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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