Receptor
PDB id Resolution Class Description Source Keywords
1NME 1.6 Å EC: 3.4.22.- STRUCTURE OF CASP-3 WITH TETHERED SALICYLATE HOMO SAPIENS CYSTEINE PROTEINASE; SULFONAMIDE INHIBITION APOPTOSIS HYDROLASE
Ref.: IN SITU ASSEMBLY OF ENZYME INHIBITORS USING EXTENDED TETHERING. NAT.BIOTECHNOL. V. 21 308 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
158 A:9001;
Part of Protein;
none;
submit data
205.232 C7 H11 N O4 S CC(=O...
159 B:9002;
Valid;
none;
submit data
277.317 C9 H11 N O5 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NME 1.6 Å EC: 3.4.22.- STRUCTURE OF CASP-3 WITH TETHERED SALICYLATE HOMO SAPIENS CYSTEINE PROTEINASE; SULFONAMIDE INHIBITION APOPTOSIS HYDROLASE
Ref.: IN SITU ASSEMBLY OF ENZYME INHIBITORS USING EXTENDED TETHERING. NAT.BIOTECHNOL. V. 21 308 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6BFO - ACE ASP GLU VAL ASP 0QE n/a n/a
2 6BGQ - ACE ASP GLU VAL ASP 0QE n/a n/a
3 6BG0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6BDV - ACE ASP GLU VAL ASP 0QE n/a n/a
5 6BGS - ACE ASP GLU VAL ASP 0QE n/a n/a
6 6BH9 - ACE ASP GLU VAL ASP 0QE n/a n/a
7 6BFK - ACE ASP GLU VAL ASP 0QE n/a n/a
8 6BG4 - ACE ASP GLU VAL ASP 0QE n/a n/a
9 6BFL - ACE ASP GLU VAL ASP 0QE n/a n/a
10 6BGK - ACE ASP GLU VAL ASP 0QE n/a n/a
11 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
12 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
2 2QL9 Ki = 0.94 nM GLN GLY HIS GLY GLU n/a n/a
3 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6PDQ - ACE ASP GLU VAL ASP n/a n/a
5 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 159; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 159 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 159; Similar ligands found: 45
No: Ligand Similarity coefficient
1 IQU 0.9257
2 IQS 0.9072
3 Q5M 0.8984
4 ZEA 0.8968
5 AC2 0.8921
6 2KU 0.8921
7 CKI 0.8914
8 NEU 0.8912
9 C0Y 0.8896
10 3AD 0.8886
11 3IB 0.8808
12 MH5 0.8800
13 IAG 0.8793
14 ASE 0.8789
15 NIP 0.8787
16 JXQ 0.8782
17 ZYW 0.8776
18 7CT 0.8769
19 MDR 0.8767
20 A4G 0.8765
21 3EB 0.8736
22 HVE 0.8727
23 ZIP 0.8715
24 R9G 0.8697
25 EYY 0.8674
26 7BX 0.8673
27 M77 0.8673
28 TRP GLY 0.8666
29 H35 0.8658
30 PUR 0.8655
31 78P 0.8647
32 ADN 0.8647
33 LVB 0.8638
34 5F1 0.8634
35 TR7 0.8628
36 CX4 0.8622
37 M01 0.8620
38 ONZ 0.8608
39 CX5 0.8596
40 ITW 0.8595
41 MTM 0.8583
42 DNB 0.8567
43 SG2 0.8563
44 ALE 0.8555
45 7D7 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NME; Ligand: 159; 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: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nme.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1nme.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nme.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1nme.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1nme.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1nme.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1NME; Ligand: 159; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1nme.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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