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: 2
This union binding pocket(no: 1) in the query (biounit: 3wd1.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 39.6867
2 1NWU NAG NAG NAG NDG 47.7901
Pocket No.: 2; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3wd1.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 39.6867
2 6HM1 AO3 42.75
3 1NWU NAG NAG NAG NDG 47.7901
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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