Receptor
PDB id Resolution Class Description Source Keywords
1x39 1.8 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH GLUCO-PHENYLIMIDAZOLE HORDEUM VULGARE 2-DOMAIN FOLD LIGAND-PROTEIN COMPLEX HYDROLASE
Ref.: STRUCTURAL RATIONALE FOR LOW-NANOMOLAR BINDING OF T STATE MIMICS TO A FAMILY GH3 BETA-D-GLUCAN GLUCOHYD FROM BARLEY. BIOCHEMISTRY V. 44 16529 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:2001;
A:2002;
A:2003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IDE A:1001;
Valid;
none;
Ki = 0.6 nM
305.329 C15 H19 N3 O4 c1ccc...
NAG FUC NAG BMA XYP D:1;
Part of Protein;
none;
submit data
n/a n/a
NAG FUC NAG BMA XYP MAN NAG C:1;
Part of Protein;
none;
submit data
n/a n/a
NAG NAG BMA B:1;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
SO4 A:3001;
A:3002;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X39 1.8 Å EC: 3.2.1.58 CRYSTAL STRUCTURE OF BARLEY BETA-D-GLUCAN GLUCOHYDROLASE ISO EXO1 IN COMPLEX WITH GLUCO-PHENYLIMIDAZOLE HORDEUM VULGARE 2-DOMAIN FOLD LIGAND-PROTEIN COMPLEX HYDROLASE
Ref.: STRUCTURAL RATIONALE FOR LOW-NANOMOLAR BINDING OF T STATE MIMICS TO A FAMILY GH3 BETA-D-GLUCAN GLUCOHYD FROM BARLEY. BIOCHEMISTRY V. 44 16529 2005
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1J8V Ki = 243.2 uM LAM C24 H35 N O17 S c1cc(ccc1[....
2 1IEX - SGC BGC n/a n/a
3 6MI1 Kd = 0.000000064 M U1Y BGC n/a n/a
4 1X38 Ki = 1.7 nM IDD C14 H16 N2 O4 c1ccc(cc1)....
5 1X39 Ki = 0.6 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
6 1EX1 - GLC C6 H12 O6 C([C@@H]1[....
7 6MD6 Ki = 0.00255 M U2A BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IDE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IDE 1 1
2 IDD 0.485294 0.877193
Similar Ligands (3D)
Ligand no: 1; Ligand: IDE; Similar ligands found: 67
No: Ligand Similarity coefficient
1 PGI 0.9613
2 NHV 0.9261
3 QDR 0.9117
4 EXP 0.9089
5 0RU 0.9082
6 EBB 0.9067
7 8E6 0.9030
8 C17 0.8994
9 4KN 0.8993
10 1UA 0.8960
11 T5J 0.8945
12 BZD 0.8945
13 KVW 0.8898
14 C18 0.8896
15 JZR 0.8895
16 EX7 0.8892
17 AOB 0.8888
18 8E3 0.8883
19 GDV 0.8867
20 KOT 0.8844
21 8EC 0.8836
22 1UR 0.8827
23 6MY 0.8797
24 PQD 0.8795
25 KVQ 0.8792
26 IW5 0.8775
27 5XM 0.8774
28 GJW 0.8764
29 M62 0.8763
30 G50 0.8761
31 KVN 0.8750
32 4VR 0.8747
33 73E 0.8743
34 F91 0.8730
35 9PC 0.8728
36 B1W 0.8719
37 NOJ BGC 0.8719
38 NNL 0.8718
39 4JV 0.8714
40 KS2 0.8711
41 9OL 0.8706
42 ND5 0.8700
43 IY5 0.8698
44 B1N 0.8694
45 F08 0.8690
46 1UT 0.8656
47 ALJ 0.8652
48 GI2 0.8652
49 2ZI 0.8650
50 CMZ 0.8623
51 YC8 0.8619
52 68C 0.8619
53 ECZ 0.8616
54 29F 0.8609
55 JZ8 0.8603
56 JP8 0.8601
57 LJ2 0.8597
58 KUQ 0.8595
59 1V0 0.8589
60 OAN 0.8583
61 BOG 0.8582
62 9C8 0.8569
63 BBO 0.8564
64 6BK 0.8554
65 1VG 0.8543
66 W2E 0.8538
67 IW3 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X39; Ligand: IDE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1x39.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3G BGC 22.093
2 6KJ0 XYP 36.3787
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