Receptor
PDB id Resolution Class Description Source Keywords
2J62 2.26 Å EC: 3.2.1.35 STRUCTURE OF A BACTERIAL O-GLCNACASE IN COMPLEX WITH GLCNACSTATIN CLOSTRIDIUM PERFRINGENS HYDROLASE
Ref.: GLCNACSTATIN: A PICOMOLAR, SELECTIVE O-GLCNACASE IN THAT MODULATES INTRACELLULAR O- GLCNACYLATION LEVEL J.AM.CHEM.SOC. V. 128 16484 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1625;
A:1627;
B:1625;
B:1626;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GSZ A:1626;
B:1627;
Valid;
Valid;
none;
none;
Ki = 4.6 pM
374.454 C20 H28 N3 O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J62 2.26 Å EC: 3.2.1.35 STRUCTURE OF A BACTERIAL O-GLCNACASE IN COMPLEX WITH GLCNACSTATIN CLOSTRIDIUM PERFRINGENS HYDROLASE
Ref.: GLCNACSTATIN: A PICOMOLAR, SELECTIVE O-GLCNACASE IN THAT MODULATES INTRACELLULAR O- GLCNACYLATION LEVEL J.AM.CHEM.SOC. V. 128 16484 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GSZ 1 1
2 VGB 0.736111 0.938462
3 PGI 0.547945 0.857143
4 GDV 0.404494 0.880597
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 2j62.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JOB TLA 0.01731 0.40075 1.51515
2 3HP9 CF1 0.01482 0.41975 1.86722
3 2VVM PRO 0.04129 0.41713 2.0202
4 3MBC NAP 0.01882 0.40879 2.0202
5 4UMA GZ3 0.006584 0.42925 2.2792
6 1IGW PYR 0.02155 0.41049 2.30415
7 3B99 U51 0.004961 0.43534 2.52632
8 5A3Y VAL LYS 0.02133 0.41449 2.55474
9 2J5B TYE 0.01768 0.40995 2.58621
10 1F8I GLV 0.02613 0.40125 2.7972
11 4XOE KGM 0.03314 0.40229 2.86738
12 4F9U PBD 0.01982 0.40945 2.88462
13 2VN9 GVD 0.01343 0.41808 3.32226
14 4CU7 GIF 0.006375 0.42994 3.367
15 3JQB DX6 0.02775 0.40603 3.47222
16 3JQ8 DX3 0.02965 0.4048 3.47222
17 1SZO CAX 0.03152 0.40324 3.50195
18 4CSD MFU 0.03415 0.40277 3.67647
19 2PUL ACP 0.01324 0.40297 3.77834
20 4ZNO SUC 0.01337 0.42176 3.8806
21 2O9R TCB 0.01362 0.40239 4.20354
22 1OF8 PEP 0.00292 0.45176 4.32432
23 1OF8 G3P 0.004163 0.43027 4.32432
24 2WCU FUC 0.0221 0.41213 4.69799
25 2XMY CDK 0.02143 0.40523 4.69799
26 1M1B SPV 0.02241 0.41231 4.74576
27 2V5K OXM 0.02171 0.40745 4.87805
28 2J73 GLC GLC GLC GLC 0.02054 0.4062 5.82524
29 2J73 GLC GLC GLC 0.02265 0.40115 5.82524
30 1Z6K OAA 0.01941 0.40875 6.14334
31 2J0B UDP 0.007592 0.4451 6.42857
32 4CZ1 VNJ 0.01132 0.40617 7.17703
33 3U6W KIV 0.0354 0.40189 7.25995
34 2BYC FMN 0.01176 0.41274 10.9489
35 4LAX FK5 0.01655 0.41783 11.5242
36 1BYG STU 0.007457 0.41831 11.8705
37 3ZW0 FUC 0.03152 0.4044 12.6437
38 1Y2W NAG 0.01373 0.42273 12.6761
39 4QB6 GCU XYP 0.02645 0.40373 14.0244
40 1WZ1 DNS 0.03582 0.40152 14.1593
41 2JFV FLC 0.02733 0.40269 18.5567
42 5TVM PUT 0.01355 0.42513 18.8235
43 5M7S NHT 0.0000000001158 0.75228 24.4108
44 5UN9 NHT 0.000000000003685 0.64052 28.7698
45 2XSB GDL 0.000000000346 0.80262 31.3199
46 2CHN NGT 0.000000000001042 0.88279 43.9394
47 5ABF XRJ 0.00000000000204 0.85525 48.3165
48 5ABH YWN 0.00000000001795 0.76647 48.3165
Pocket No.: 2; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2j62.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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