Receptor
PDB id Resolution Class Description Source Keywords
2YDP 1.85 Å EC: 3.2.1.55 STRUCTURE OF THE E242A MUTANT OF THE ALPHA-L-ARABINOFURANOSI ARB93A FROM FUSARIUM GRAMINEARUM IN COMPLEX WITH AN IMINOSUI NHIBITOR GIBBERELLA ZEAE HYDROLASE GLYCOSYL HYDROLASE
Ref.: ALPHA-L-ARABINOFURANOSYLATED PYRROLIDINES AS ARABIN INHIBITORS. CHEM.COMMUN.(CAMB.) V. 47 9684 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:502;
B:502;
C:502;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
EDG AHR A:500;
B:500;
C:500;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
266.27 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M1Z 2 Å EC: 3.2.1.55 STRUCTURE OF THE ALPHA-L-ARABINOFURANOSIDASE ARB93A FROM FUS GRAMINEARUM IN COMPLEX WITH AN HYDROXIMOLACTONE INHIBITOR GIBBERELLA ZEAE ARABINOFURAMISODASE INHIBITOR COMPLEX HYDROLASE
Ref.: EXPLOITING SP(2) -HYBRIDISATION IN THE DEVELOPMENT 1,5-ALPHA-L-ARABINANASE INHIBITORS. CHEMBIOCHEM V. 18 974 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
5 3A72 - AHR AHR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EDG AHR; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 EDG AHR 1 1
2 NOJ BGC 0.72549 0.875
3 6LW AHR 0.490909 0.649123
4 IFM MAN 0.483333 0.816327
5 AHR AHR 0.480769 0.673913
6 NOJ GLC 0.466667 0.875
7 AHR AHR AHR AHR 0.454545 0.673913
8 AHR AHR AHR AHR AHR AHR 0.454545 0.673913
9 AHR AHR AHR AHR AHR 0.454545 0.673913
10 GLC DMJ 0.442623 0.875
11 MAN MAN BMA 0.424242 0.632653
Similar Ligands (3D)
Ligand no: 1; Ligand: EDG AHR; Similar ligands found: 101
No: Ligand Similarity coefficient
1 FUB AHR 0.9482
2 4VT 0.9117
3 ZRL 0.9109
4 LJ1 0.9072
5 NAR 0.9060
6 KHP 0.9028
7 LJ2 0.9006
8 38E 0.8990
9 F18 0.8989
10 8M5 0.8974
11 DE7 0.8963
12 2M7 0.8963
13 LI4 0.8957
14 M83 0.8955
15 NXY 0.8948
16 CMG 0.8942
17 EMU 0.8940
18 8KW 0.8935
19 V15 0.8933
20 IEE 0.8922
21 C4E 0.8909
22 MJW 0.8909
23 JE7 0.8908
24 3Q0 0.8906
25 5ER 0.8892
26 ON1 0.8891
27 RE4 0.8889
28 AX5 0.8886
29 Q2S 0.8873
30 PE2 0.8857
31 LI7 0.8848
32 P2L 0.8842
33 U13 0.8831
34 TOP 0.8830
35 AEY 0.8827
36 XDL XYP 0.8825
37 ZYC 0.8819
38 DZ2 0.8818
39 5R9 0.8818
40 JBB 0.8817
41 U14 0.8813
42 6FX 0.8802
43 NX1 0.8801
44 XYP XDN 0.8800
45 47V 0.8798
46 H35 0.8793
47 KUP 0.8792
48 OAK 0.8787
49 YIP 0.8787
50 XDN XYP 0.8787
51 EEY 0.8783
52 NW1 0.8775
53 UN4 0.8772
54 0XR 0.8768
55 4RG 0.8767
56 JFZ 0.8767
57 3IP 0.8765
58 ADN 0.8765
59 WCU 0.8752
60 IMK 0.8740
61 ZEA 0.8736
62 9JT 0.8735
63 LZ7 0.8733
64 FY8 0.8726
65 NIY 0.8724
66 TPM 0.8721
67 XIL 0.8721
68 GW9 0.8717
69 3TI 0.8713
70 AOY 0.8711
71 MGI 0.8706
72 MHB 0.8704
73 MBP 0.8696
74 6T5 0.8692
75 JCQ 0.8690
76 OJD 0.8689
77 2LT 0.8681
78 4K2 0.8673
79 QC1 0.8665
80 LR2 0.8662
81 50Q 0.8660
82 P4T 0.8651
83 2J5 0.8644
84 28A 0.8639
85 4P8 0.8632
86 BC3 0.8626
87 XYP XYS 0.8618
88 PRH 0.8611
89 LJ4 0.8602
90 TYP 0.8597
91 DS8 0.8587
92 ML1 0.8584
93 MZR 0.8572
94 1Q4 0.8571
95 LVP 0.8568
96 DMB 0.8563
97 B4L 0.8562
98 5TO 0.8557
99 1XS 0.8549
100 IMH 0.8532
101 CJZ 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M1Z; Ligand: 6LW AHR; 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: 5m1z.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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