Receptor
PDB id Resolution Class Description Source Keywords
5NPC 1.96 Å EC: 2.4.1.161 CRYSTAL STRUCTURE OF D412N NUCLEOPHILE MUTANT CJAGD31B (ALPH TRANSGLUCOSYLASE FROM GLYCOSIDE HYDROLASE FAMILY 31) IN COMU NREACTED ALPHA CYCLOPHELLITOL CYCLOSULFATE PROBE ME647 CELLVIBRIO JAPONICUS HYDROLASE
Ref.: 1,6-CYCLOPHELLITOL CYCLOSULFATES: A NEW CLASS OF IRREVERSIBLE GLYCOSIDASE INHIBITOR. ACS CENT SCI V. 3 784 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:912;
A:920;
A:917;
A:916;
A:915;
A:909;
A:914;
A:910;
A:913;
A:919;
A:911;
A:918;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:902;
A:907;
A:903;
A:904;
A:908;
A:905;
A:901;
A:906;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
94E A:922;
 Valid;
 none;
 submit data
256.23 C7 H12 O8 S C([C@...
OXL A:923;
 Invalid;
 none;
 submit data
88.019 C2 O4 C(=O)...
PG4 A:921;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B9Z 2 Å EC: 2.4.1.161 CRYSTAL STRUCTURE OF AGD31B, ALPHA-TRANSGLUCOSYLASE, COMPLEX ACARBOSE CELLVIBRIO JAPONICUS HYDROLASE
Ref.: STRUCTURAL ENZYMOLOGY OF CELLVIBRIO JAPONICUS AGD31 ALPHA-TRANSGLUCOSYLASE ACTIVITY IN GLYCOSIDE HYDROL FAMILY 31 J.BIOL.CHEM. V. 287 43288 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NPD - 94B C7 H13 N O4 C([C@H]1[C....
2 5NPE - 948 C7 H13 N O4 C([C@H]1[C....
3 4B9Z Ki = 81.4 uM GLC GLC AC1 n/a n/a
4 5NPC - 94E C7 H12 O8 S C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NPD - 94B C7 H13 N O4 C([C@H]1[C....
2 5NPE - 948 C7 H13 N O4 C([C@H]1[C....
3 4B9Z Ki = 81.4 uM GLC GLC AC1 n/a n/a
4 5NPC - 94E C7 H12 O8 S C([C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5NPD - 94B C7 H13 N O4 C([C@H]1[C....
2 5NPE - 948 C7 H13 N O4 C([C@H]1[C....
3 4B9Z Ki = 81.4 uM GLC GLC AC1 n/a n/a
4 5NPC - 94E C7 H12 O8 S C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 94E; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 94E 1 1
2 9FQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 94E; Similar ligands found: 64
No: Ligand Similarity coefficient
1 CIP 0.9495
2 3RI 0.9139
3 GYP 0.9111
4 GLG 0.9098
5 M1P 0.9067
6 G1P 0.9065
7 KIF 0.9058
8 GP1 0.9055
9 NBG 0.9051
10 MIG 0.9021
11 GFP 0.9012
12 GIM 0.9007
13 JTH 0.8987
14 MMA 0.8964
15 MA3 0.8945
16 BGC 0.8943
17 AMG 0.8943
18 EMZ 0.8938
19 57O 0.8912
20 NLA 0.8893
21 TSA 0.8878
22 OA3 0.8875
23 MAN 0.8855
24 MVL 0.8853
25 S3B 0.8850
26 GCB 0.8832
27 9KH 0.8830
28 5FN 0.8829
29 2M5 0.8790
30 LOG 0.8765
31 790 0.8763
32 HMQ 0.8758
33 FA6 0.8756
34 H6B 0.8752
35 15L 0.8752
36 J5B 0.8751
37 HHT 0.8743
38 15A 0.8739
39 289 0.8734
40 SBK 0.8731
41 EBQ 0.8731
42 I4D 0.8722
43 F34 0.8709
44 8S0 0.8709
45 NGO 0.8707
46 F52 0.8704
47 PRZ 0.8691
48 M3Q 0.8685
49 NAG 0.8670
50 IPT 0.8657
51 KDO 0.8640
52 CR1 0.8635
53 2M8 0.8630
54 HA7 0.8628
55 8VR 0.8627
56 PA5 0.8622
57 3CU 0.8607
58 QMS 0.8578
59 BEU 0.8572
60 3R9 0.8566
61 JF4 0.8555
62 293 0.8544
63 1SS 0.8540
64 NSG 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B9Z; Ligand: GLC GLC AC1; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 4b9z.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 26.4382
2 5H9O GLC 38.0661
3 5HJO DGO Z61 38.0661
4 5H9O GLC 38.0661
5 3MKK GLC BGC 44.4444
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