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Receptor
PDB id Resolution Class Description Source Keywords
3WD1 2.3 Å EC: 3.2.1.14 SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH SYN-TRIAZOLE SERRATIA MARCESCENS TIM BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: OBSERVATION OF THE CONTROLLED ASSEMBLY OF PRECLICK COMPONENTS IN THE IN SITU CLICK CHEMISTRY GENERATIO CHITINASE INHIBITOR PROC.NATL.ACAD.SCI.USA V. 110 15892 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:512;
A:511;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:510;
A:501;
A:508;
A:503;
A:506;
A:502;
A:505;
A:507;
A:509;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ST7 A:514;
Valid;
none;
ic50 = 0.022 uM
703.793 C37 H41 N11 O4 [H]/N...
PO3 A:513;
Invalid;
none;
submit data
78.972 O3 P [O-][...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WD1 2.3 Å EC: 3.2.1.14 SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH SYN-TRIAZOLE SERRATIA MARCESCENS TIM BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: OBSERVATION OF THE CONTROLLED ASSEMBLY OF PRECLICK COMPONENTS IN THE IN SITU CLICK CHEMISTRY GENERATIO CHITINASE INHIBITOR PROC.NATL.ACAD.SCI.USA V. 110 15892 2013
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 1UR9 Ki = 1.7 uM NAG GDL PHJ n/a n/a
3 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
4 1H0G - 0AR DPR UN2 HIS UN1 n/a n/a
5 1E6N - NAG NAG NAG NAG NAG n/a n/a
6 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
7 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
8 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
9 1E6Z - NAG NAG n/a n/a
10 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
11 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
12 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
13 1H0I - VR0 MEA IAS IAS DAL n/a n/a
14 1E6R - NAA NAA AMI n/a n/a
15 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
16 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
17 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
18 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
19 1UR8 Ki = 45 uM NAG GDL n/a n/a
20 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
21 1OGG Ki = 6.4 uM NAA NAA AMI n/a n/a
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 1UR9 Ki = 1.7 uM NAG GDL PHJ n/a n/a
3 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
4 1H0G - 0AR DPR UN2 HIS UN1 n/a n/a
5 1E6N - NAG NAG NAG NAG NAG n/a n/a
6 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
7 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
8 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
9 1E6Z - NAG NAG n/a n/a
10 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
11 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
12 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
13 1H0I - VR0 MEA IAS IAS DAL n/a n/a
14 1E6R - NAA NAA AMI n/a n/a
15 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
16 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
17 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
18 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
19 1UR8 Ki = 45 uM NAG GDL n/a n/a
20 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
21 1OGG Ki = 6.4 uM NAA NAA AMI n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 1UR9 Ki = 1.7 uM NAG GDL PHJ n/a n/a
3 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
4 1H0G - 0AR DPR UN2 HIS UN1 n/a n/a
5 1E6N - NAG NAG NAG NAG NAG n/a n/a
6 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
7 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
8 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
9 1E6Z - NAG NAG n/a n/a
10 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
11 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
12 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
13 1H0I - VR0 MEA IAS IAS DAL n/a n/a
14 1E6R - NAA NAA AMI n/a n/a
15 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
16 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
17 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
18 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
19 1UR8 Ki = 45 uM NAG GDL n/a n/a
20 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
21 1OGG Ki = 6.4 uM NAA NAA AMI n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ST7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ST7 1 1
2 A1L 0.470149 0.74359
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: 23
This union binding pocket(no: 1) in the query (biounit: 3wd1.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 4QVH MAL 1.78926
2 5LOF MAL 1.78926
3 6D1U MAL 1.78926
4 3TTY GLA 2.98211
5 1J0I GLC GLC GLC 3.18091
6 4UCF GLA 3.18091
7 6F5W KG1 3.52304
8 2B7N NTM 4.3956
9 2YAJ 4HP 4.65116
10 6GN6 GLC 4.69799
11 5EO8 TFU 4.82315
12 4YG6 GAL NAG 4.90798
13 4UOZ GLA 4.97018
14 5U97 PIT 5.76541
15 4CCK OGA 6.42398
16 2B99 RDL 7.69231
17 2PNZ UDP 8.30325
18 4NV1 TYD 10.6996
19 2VOH CIT 23.0769
20 5Y2C NAG NAG NAG NAG NAG 39.6867
21 4P8X NAG NAG NAG NAG NAG NAG 44.7439
22 1NWU NAG NAG NAG NDG 47.7901
23 2DT3 NAG NAG NAG NAG NAG NAG 48.7535
Pocket No.: 2; Query (leader) PDB : 3WD1; Ligand: ST7; 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: 3wd1.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WD1; Ligand: ST7; 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: 3wd1.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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