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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 (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZCE - MTT C24 H42 O21 C([C@@H]1[....
2 5ZCC - MAL C12 H22 O11 C([C@@H]1[....
3 5ZCD - MLR C18 H32 O16 C([C@@H]1[....
4 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
5 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
7 2PWF - BGC C6 H12 O6 C([C@@H]1[....
8 2PWE - SUC C12 H22 O11 C([C@@H]1[....
9 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
10 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
11 4M56 - GLO C6 H12 O6 C([C@H]([C....
12 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 3AXH - GLC GLC n/a n/a
14 3AXI - GLC C6 H12 O6 C([C@@H]1[....
15 3A4A - GLC C6 H12 O6 C([C@@H]1[....
16 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
17 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
18 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - SUC C12 H22 O11 C([C@@H]1[....
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PNG; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 NBZ GLA 1 1
2 PNW 1 1
3 MBE 1 1
4 147 1 1
5 PNA 1 1
6 PNG 1 1
7 GAL NPO 1 1
8 KHP 0.895833 0.924528
9 NGB 0.754098 0.962264
10 NPJ 0.725806 0.962264
11 NSQ 0.706897 0.731343
12 RCB 0.703125 0.962264
13 GAA 0.661017 0.980769
14 PNJ 0.644068 0.910714
15 GAT 0.62963 0.716981
16 GAL PHB 0.614035 0.634615
17 56N 0.611111 0.647059
18 LEC 0.590909 0.836066
19 6ZC 0.590909 0.836066
20 3XN 0.589041 0.809524
21 XTG 0.577465 0.862069
22 GAL A2G NPO 0.575342 0.809524
23 NPO A2G GAL 0.575342 0.809524
24 C3G 0.57377 0.830189
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 DCB 0.432099 0.822581
34 GNS BDP GNS BDP GNS BDP NPO 0.427083 0.689189
35 1DM 0.425287 0.68
36 A24 0.425287 0.689189
37 NFG 0.424658 0.836066
38 M2F 0.424658 0.836066
39 7KP 0.410959 0.622642
40 04G GAL 0.407895 0.637931
41 NIN MBF BMA BMA 0.406977 0.822581
42 A32 0.406593 0.689189
43 XYS XYS NPO 0.405405 0.907407
44 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 with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 5brp.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNF QPS 2.02206
2 5DQ8 FLF 2.08333
3 2X6T NAP 2.2409
4 4S3R 7SA 2.28873
5 5MY8 RXZ 2.34987
6 2F57 23D 2.52366
7 1EQ2 NAP 2.58065
8 3SXS PP2 3.35821
9 3CQD ATP 3.8835
10 1JDC GLC GLC GLC GLC 4.1958
11 2FHF GLC GLC GLC GLC 4.22535
12 4TVD BGC 4.22535
13 5C03 AGS 5.26316
14 4ZAC 4LU 5.5666
15 5H62 UDP 6.03448
16 4B1M FRU FRU 6.48649
17 4B1L FRU 7.27273
18 2D3N GLC GLC GLC GLC 7.62887
19 2D3N GLC GLC GLC GLC GLC GLC 7.62887
20 2D3N GLC 7.62887
21 4K26 SFF 7.97101
22 5Y6Q FAD 8.09859
23 5NXX 3Q7 8.20895
24 4U31 MVP 9.15493
25 1GJW MAL 9.15493
26 3FPF MTA 10.0671
27 3FPF TNA 10.0671
28 2GDV BGC 10.7143
29 1UH4 GLC GLC GLC 10.7394
30 1G94 DAF GLC DAF GLC GLC 10.9375
31 1PIG AGL GLC HMC AGL GLC BGC 11.0887
32 4W93 3L9 11.2903
33 4G9E C4L 11.828
34 3CZG GLC 14.2606
35 6BS6 GLC GLC GLC GLC GLC GLC GLC 14.2606
36 6BS6 GLC GLC GLC GLC 14.2606
37 2GJP BGC GLC DAF GLC GLC GLC DAF 14.6127
38 4XU6 TDA 14.7619
39 5UWA 8ND 14.7783
40 5K2M ADP 15.0943
41 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 15.493
42 8CGT TM6 15.669
43 5CGM MAL 15.8451
44 3UER BTU 16.5493
45 3UER TUR 16.5493
46 3BMW GLC GLC G6D ACI GLC GLC GLC 16.7254
47 1JG9 GLC 17.0775
48 1UA7 ACI GLD GLC ACI G6D BGC 17.5355
49 1UKQ GLC ACI G6D GLC 17.9577
50 2CXG GLC G6D ACI GLC 18.1338
51 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 19.2547
52 5A2B MAL 19.5171
53 5EYK 5U5 20.339
54 1QHO ABD 27.1127
55 3EDF CE6 27.6408
56 3EDF ACX 27.6408
57 1J0I GLC GLC GLC 30.8099
58 4E2O ACI G6D GLC ACI G6D BGC 32.8194
59 6A0J GLC GLC GLC GLC 34.8195
60 1VB9 GLC GLC GLC GLC GLC GLC 41.1966
61 1LWJ ACG 49.4331
Pocket No.: 2; Query (leader) PDB : 5BRP; Ligand: PNG; Similar sites found with APoc: 56
This union binding pocket(no: 2) in the query (biounit: 5brp.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2QZS ADP 1.23711
2 2QZS GLC 1.23711
3 2QZS 250 1.23711
4 1TIW FAD 1.40845
5 1TIW TFB 1.40845
6 6EQ8 BQZ 1.76056
7 1LLF F23 1.87266
8 4R5E AO3 2.29885
9 5I0F GLC GLC 2.46479
10 4NMC FAD 2.46479
11 4NMC 2OP 2.46479
12 4ASE AV9 2.54958
13 4NFN 2KC 2.589
14 4CLI 5P8 2.75229
15 3FRH SAH 2.7668
16 4PFT MAB 2.94118
17 2FN8 RIP 2.9703
18 4NW6 2NS 3.09598
19 3V8S 0HD 3.17073
20 2X05 X05 3.34507
21 5HSS 650 3.50404
22 3LDW ZOL 3.78788
23 2Q8Z NUP 3.80117
24 2RHQ GAX 3.87324
25 1EIX BMQ 4.08163
26 3RO7 TDR 4.15094
27 1C7O PPG 4.26065
28 5TH5 7C5 4.56274
29 4B52 RDF 4.60526
30 4DXJ IPE 4.69613
31 2H8H H8H 4.85981
32 4X7Q 3YR 5.12821
33 1PK8 ATP 5.21327
34 5F33 PGH 5.2459
35 4RDZ MYR 5.37975
36 5UR1 YY9 5.46624
37 2QCD U5P 5.76923
38 5JBE GLC GLC GLC GLC GLC 6.16197
39 1ESW ACR 6.2
40 4Y8D 49J 6.47059
41 5L9Z GUX 6.49351
42 5EPO TUD 6.87023
43 5GQX GLC GLC GLC GLC GLC GLC GLC 7.21831
44 3N0Y APC 7.26257
45 4IZY 1J2 7.31707
46 3QTP 2PG 7.48299
47 1GHE ACO 7.9096
48 4I94 ANP 8.66667
49 1YC4 43P 9.84848
50 4RPO T6C 11.6592
51 5ZCT ANP 12.4183
52 3VPC ADP 12.766
53 2JLD AG1 12.8571
54 5UTQ OAN 14.5714
55 3OJF IMJ 17.5097
56 5ODT ADP 23.913
Pocket No.: 3; Query (leader) PDB : 5BRP; Ligand: PNG; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 5brp.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1XG4 ICT 1.69492
2 1AJS PLA 1.69903
3 3KDN CAP 2.02703
4 6G33 5ID 2.35988
5 1W0O DAN 2.46479
6 1OC7 MA3 2.47253
7 3VZ3 SSN 2.62582
8 3UXL CFI 3.13316
9 4H6Q FAD 3.20513
10 4H6Q TFB 3.20513
11 3IAA TYD 3.36538
12 4KMZ FOL 3.38164
13 5HSS 64Z 3.50404
14 3CH6 NAP 4.0493
15 3CH6 311 4.0493
16 4RGQ 13P 4.57746
17 4DHY S41 4.69083
18 5NQR 958 5.02283
19 4K38 SAM 5.13514
20 2NX1 RP5 5.24345
21 3G4G D71 5.70071
22 3MI3 LYS 5.91017
23 3SK2 GRI 6.81818
24 1GSA ADP 7.91139
25 2BFR ADP 8.33333
26 3KFC 61X 9.09091
27 1FFU CDP 10.4294
28 1X1Z BMP 10.7143
29 2V1O COA 13.245
30 3QLM PLM 16.9355
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