Receptor
PDB id Resolution Class Description Source Keywords
5BRP 2.05 Å EC: 3.2.1.93 CRYSTAL STRUCTURE OF BACILLUS LICHENIFORMIS TREHALOSE-6-PHOS HYDROLASE (TREA), MUTANT R201Q, IN COMPLEX WITH PNG BACILLUS LICHENIFORMIS ATCC 14580 = DSORGANISM_TAXID: 279010 TREHALOSE-6-PHOSPHATE HYDROLASE PNG GH13 FAMILY TIM BARR
Ref.: BACILLUS LICHENIFORMIS TREHALOSE-6-PHOSPHATE HYDROL STRUCTURES SUGGEST KEYS TO SUBSTRATE SPECIFICITY ACTA CRYSTALLOGR D STRUCT V. 72 59 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:602;
A:602;
D:601;
C:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PNG B:601;
C:601;
A:601;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
301.249 C12 H15 N O8 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BRP 2.05 Å EC: 3.2.1.93 CRYSTAL STRUCTURE OF BACILLUS LICHENIFORMIS TREHALOSE-6-PHOS HYDROLASE (TREA), MUTANT R201Q, IN COMPLEX WITH PNG BACILLUS LICHENIFORMIS ATCC 14580 = DSORGANISM_TAXID: 279010 TREHALOSE-6-PHOSPHATE HYDROLASE PNG GH13 FAMILY TIM BARR
Ref.: BACILLUS LICHENIFORMIS TREHALOSE-6-PHOSPHATE HYDROL STRUCTURES SUGGEST KEYS TO SUBSTRATE SPECIFICITY ACTA CRYSTALLOGR D STRUCT V. 72 59 2016 BIOL
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
7 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
8 3AXH - GLC GLC n/a n/a
9 3AXI - GLC C6 H12 O6 C([C@@H]1[....
10 3A4A - GLC C6 H12 O6 C([C@@H]1[....
11 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
12 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
13 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
14 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
15 4HPH - SUC C12 H22 O11 C([C@@H]1[....
16 2ZID - GLC GLC GLC n/a n/a
17 4M56 - GLO C6 H12 O6 C([C@H]([C....
18 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNG; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 PNW 1 1
2 NBZ GLA 1 1
3 147 1 1
4 MBE 1 1
5 PNA 1 1
6 PNG 1 1
7 GAL NPO 1 1
8 GLA NPO 1 1
9 KHP 0.895833 0.924528
10 NGB 0.754098 0.962264
11 NPJ 0.725806 0.962264
12 NSQ 0.706897 0.731343
13 RCB 0.703125 0.962264
14 GAA 0.661017 0.980769
15 PNJ 0.644068 0.910714
16 GAT 0.62963 0.716981
17 GAL PHB 0.614035 0.634615
18 56N 0.611111 0.647059
19 LEC 0.590909 0.836066
20 6ZC 0.590909 0.836066
21 3XN 0.589041 0.809524
22 XTG 0.577465 0.862069
23 GAL A2G NPO 0.575342 0.809524
24 NPO A2G GAL 0.575342 0.809524
25 3X8 0.566667 0.622642
26 HNW 0.548387 0.611111
27 145 0.53125 0.962264
28 LAM 0.530864 0.910714
29 GLA BEZ 0.507692 0.653846
30 LEC NGA 0.493671 0.796875
31 6Y2 0.493671 0.796875
32 NDG BDP BDP NPO NDG 0.442105 0.796875
33 GNS BDP GNS BDP GNS BDP NPO 0.43617 0.708333
34 DCB 0.432099 0.822581
35 A24 0.425287 0.689189
36 1DM 0.425287 0.68
37 NFG 0.424658 0.836066
38 M2F 0.424658 0.836066
39 04G GAL 0.407895 0.637931
40 NIN MBF BMA BMA 0.406977 0.822581
41 A32 0.406593 0.689189
42 XYS XYS NPO 0.405405 0.907407
43 AI1 0.4 0.610169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BRP; Ligand: PNG; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 5brp.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X6T NAP 0.02561 0.41615 2.2409
2 4S3R 7SA 0.02439 0.41915 2.28873
3 5MY8 RXZ 0.03215 0.40496 2.34987
4 3SXS PP2 0.02767 0.40118 3.35821
5 1JDC GLC GLC GLC GLC 0.004287 0.44457 4.1958
6 2FHF GLC GLC GLC GLC 0.001273 0.48012 4.22535
7 4TVD BGC 0.00256 0.42194 4.22535
8 5C03 AGS 0.02454 0.40116 5.26316
9 3KLL MAL 0.01112 0.4373 5.80986
10 4B1M FRU FRU 0.006169 0.40588 6.48649
11 4B1L FRU 0.004287 0.42652 7.27273
12 2D3N GLC 0.009603 0.44441 7.62887
13 2D3N GLC GLC GLC GLC 0.01144 0.44441 7.62887
14 2D3N GLC GLC GLC GLC GLC GLC 0.01051 0.44441 7.62887
15 4U31 MVP 0.00406 0.46095 9.15493
16 2GDV BGC 0.000007822 0.58085 10.7143
17 1G94 DAF GLC DAF GLC GLC 0.001606 0.47221 10.9375
18 1PIG AGL GLC HMC AGL GLC BGC 0.00366 0.46848 11.0887
19 4W93 3L9 0.004078 0.46243 11.2903
20 4G9E C4L 0.01623 0.40837 11.828
21 3CZG GLC 0.0000003483 0.6028 14.2606
22 2GJP BGC GLC DAF GLC GLC GLC DAF 0.03615 0.42885 14.6127
23 5K2M ADP 0.03013 0.40406 15.0943
24 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.01327 0.43487 15.493
25 3BMW GLC GLC G6D ACI GLC GLC GLC 0.001065 0.47868 16.7254
26 1UKQ GLC ACI G6D GLC 0.002795 0.46124 17.9577
27 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.01517 0.43179 19.2547
28 5A2B MAL 0.0003947 0.48011 19.5171
29 5EYK 5U5 0.03348 0.40535 20.339
30 1QHO ABD 0.001332 0.48301 27.1127
31 3EDF CE6 0.0001883 0.5154 27.6408
32 3EDF ACX 0.0001711 0.5154 27.6408
33 1J0I GLC GLC GLC 0.0000308 0.53802 30.8099
34 4E2O ACI G6D GLC ACI G6D BGC 0.001284 0.46746 32.8194
35 2GVY GLC GLC 0.0009143 0.45921 37.4477
36 1VB9 GLC GLC GLC GLC GLC GLC 0.00003175 0.5516 41.1966
37 1LWJ ACG 0.0000524 0.54458 49.4331
Pocket No.: 2; Query (leader) PDB : 5BRP; Ligand: PNG; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 5brp.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TIW TFB 0.04748 0.40593 1.40845
2 1TIW FAD 0.04748 0.40593 1.40845
3 4R5E AO3 0.009037 0.42148 2.29885
4 5I0F GLC GLC 0.004047 0.44523 2.46479
5 4NMC FAD 0.009137 0.44451 2.46479
6 4NMC 2OP 0.008769 0.44451 2.46479
7 1W0O DAN 0.006956 0.42793 2.46479
8 4ASE AV9 0.02619 0.41235 2.54958
9 4NFN 2KC 0.01296 0.41298 2.589
10 4CLI 5P8 0.04941 0.40861 2.75229
11 3FRH SAH 0.0396 0.40063 2.7668
12 4QXR 1YE 0.04538 0.4029 3.7234
13 1C7O PPG 0.01472 0.4176 4.26065
14 4B52 RDF 0.01571 0.40058 4.60526
15 3DBK RDF 0.02113 0.40268 4.65116
16 4DXJ IPE 0.04119 0.40108 4.69613
17 1EBG PAH 0.0233 0.40423 4.81651
18 2QCD U5P 0.02094 0.40466 5.76923
19 1ESW ACR 0.0101 0.40152 6.2
20 5L9Z GUX 0.01953 0.40458 6.49351
21 5EPO TUD 0.02647 0.40227 6.87023
22 5GQX GLC GLC GLC GLC GLC GLC GLC 0.02474 0.41012 7.21831
23 3N0Y APC 0.0156 0.41393 7.26257
24 3OFM 4B0 0.01278 0.41017 7.42857
25 3QTP 2PG 0.01256 0.40636 7.48299
26 1GHE ACO 0.04618 0.40053 7.9096
27 4I94 ANP 0.02149 0.4024 8.66667
28 1YC4 43P 0.01106 0.41911 9.84848
29 4RPO T6C 0.02292 0.41222 11.6592
30 2JLD AG1 0.02054 0.41976 12.8571
31 3OJF IMJ 0.03588 0.4206 17.5097
Pocket No.: 3; Query (leader) PDB : 5BRP; Ligand: PNG; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 5brp.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XG4 ICT 0.03022 0.4043 1.69492
2 1AJS PLA 0.01714 0.42031 1.69903
3 3KDN CAP 0.04118 0.41403 2.02703
4 1OC7 MA3 0.037 0.40115 2.47253
5 3VZ3 SSN 0.03909 0.40722 2.62582
6 4H6Q FAD 0.0049 0.44992 3.20513
7 4H6Q TFB 0.005892 0.44963 3.20513
8 3IAA TYD 0.01471 0.40786 3.36538
9 4KMZ FOL 0.02209 0.40047 3.38164
10 3LDW ZOL 0.01315 0.43365 3.78788
11 4RGQ 13P 0.04805 0.40386 4.57746
12 4DHY S41 0.02538 0.40287 4.69083
13 4K38 SAM 0.0202 0.40604 5.13514
14 4RDZ MYR 0.02184 0.40198 5.37975
15 3ACA 8DD 0.02369 0.40364 5.61225
16 3G4G D71 0.01574 0.41603 5.70071
17 3MI3 LYS 0.01058 0.40549 5.91017
18 3KFC 61X 0.03191 0.40558 9.09091
19 1X1Z BMP 0.02777 0.42947 10.7143
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