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 - GLC GLC GLC GLC n/a n/a
2 5ZCC - GLC GLC n/a n/a
3 5ZCD - GLC GLC GLC n/a n/a
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 - GLC FRU n/a n/a
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 - GLC GLC n/a n/a
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - GLC FRU n/a n/a
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PNG; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA NPO 1 1
2 NBZ GLA 1 1
3 PNA 1 1
4 PNW 1 1
5 MBE 1 1
6 147 1 1
7 PNG 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 JFZ 0.614035 0.846154
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 A2G NPO 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 6Y2 0.493671 0.796875
31 LEC NGA 0.493671 0.796875
32 BDP NPO NDG BDP NDG 0.442105 0.796875
33 DCB 0.432099 0.822581
34 BDP NPO GNS BDP 0.431579 0.675676
35 SA0 0.430769 0.622642
36 BDP NPO GNS BDP GNS BDP GNS 0.427083 0.689189
37 6GR 0.426471 0.641509
38 A24 0.425287 0.689189
39 1DM 0.425287 0.68
40 NFG 0.424658 0.836066
41 M2F 0.424658 0.836066
42 7KP 0.410959 0.622642
43 04G GAL 0.407895 0.637931
44 MBF NIN BMA BMA 0.406977 0.822581
45 A32 0.406593 0.689189
46 XYS NPO XYS 0.405405 0.907407
47 AI1 0.4 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: PNG; Similar ligands found: 111
No: Ligand Similarity coefficient
1 BO1 0.9537
2 GAL NPO 0.9246
3 0QX 0.9118
4 KVW 0.9093
5 40W 0.9085
6 KVQ 0.9064
7 INI 0.9042
8 MRE 0.9032
9 8QE 0.9022
10 F1T 0.9012
11 CT7 0.9012
12 KUQ 0.9005
13 5YA 0.8998
14 88X 0.8996
15 J45 0.8994
16 F0C 0.8980
17 J90 0.8975
18 GYZ 0.8974
19 TYP 0.8965
20 KVN 0.8951
21 2UV 0.8935
22 IDD 0.8927
23 73E 0.8925
24 QC1 0.8917
25 NAR 0.8894
26 BXZ 0.8886
27 T5J 0.8874
28 97K 0.8868
29 122 0.8844
30 338 0.8838
31 U55 0.8837
32 801 0.8835
33 121 0.8835
34 22M 0.8828
35 VT3 0.8816
36 5WW 0.8806
37 120 0.8803
38 08C 0.8795
39 M3W 0.8795
40 6MY 0.8793
41 FLF 0.8785
42 6BK 0.8784
43 EMU 0.8784
44 NPZ 0.8782
45 NQK 0.8768
46 135 0.8766
47 XYS XYS 0.8747
48 B7H 0.8735
49 BNY 0.8734
50 JFS 0.8731
51 LOX XYP 0.8730
52 ECZ 0.8724
53 5TU 0.8724
54 BJ4 0.8724
55 LU2 0.8723
56 MHB 0.8717
57 7ZO 0.8715
58 LI4 0.8711
59 JD7 0.8706
60 E2N 0.8698
61 MXA 0.8696
62 NW1 0.8695
63 ZZ1 GAL 0.8694
64 J71 0.8689
65 JZR 0.8686
66 25K 0.8685
67 8E3 0.8677
68 GVI 0.8676
69 7WD 0.8675
70 GEN 0.8671
71 1V8 0.8669
72 2ZI 0.8666
73 IY5 0.8662
74 NU3 0.8661
75 B1N 0.8651
76 W8L 0.8632
77 SGW 0.8629
78 91F 0.8628
79 8XY 0.8623
80 PTQ 0.8622
81 XJG 0.8620
82 697 0.8619
83 OUG 0.8619
84 1Q2 0.8616
85 RNP 0.8613
86 TH4 0.8610
87 FO2 0.8608
88 RCM 0.8603
89 7FC 0.8600
90 KTV 0.8600
91 1UR 0.8597
92 XAV 0.8594
93 GJW 0.8589
94 J3B 0.8583
95 C5Q 0.8582
96 3G5 0.8582
97 6JP 0.8580
98 3TI 0.8573
99 1UT 0.8570
100 4K9 0.8567
101 FE5 0.8566
102 SZ5 0.8564
103 J8D 0.8564
104 KS2 0.8556
105 T98 0.8552
106 B1W 0.8551
107 3F4 0.8542
108 TVZ 0.8527
109 1V0 0.8525
110 0FZ 0.8513
111 LZK 0.8513
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5brp.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BRP; Ligand: PNG; 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: 5brp.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BRP; Ligand: PNG; 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: 5brp.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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