Receptor
PDB id Resolution Class Description Source Keywords
4C2F 2.4 Å EC: 3.4.21.102 CRYSTAL STRUCTURE OF THE CTPB R168A MUTANT PRESENT IN AN ACTIVE CONFORMATION BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 HYDROLASE PROTEOLYTIC TUNNEL
Ref.: CTPB ASSEMBLES A GATED PROTEASE TUNNEL REGULATING C SIGNALING DURING SPORE FORMATION IN BACILLUS SUBTIL CELL(CAMBRIDGE,MASS.) V. 155 647 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ALA ALA ALA SER ALA ALA C:1;
Valid;
none;
submit data
531.567 n/a O=C([...
ALA ALA ALA B:3;
Valid;
none;
submit data
231.252 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C2C 1.9 Å EC: 3.4.21.102 CRYSTAL STRUCTURE OF THE PROTEASE CTPB IN AN ACTIVE STATE BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 HYDROLASE PDZ-PROTEASES ALLOSTERIC REGULATION CONFORMATIOSWITCH SPORULATION PROTEOLYTIC TUNNEL
Ref.: CTPB ASSEMBLES A GATED PROTEASE TUNNEL REGULATING C SIGNALING DURING SPORE FORMATION IN BACILLUS SUBTIL CELL(CAMBRIDGE,MASS.) V. 155 647 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C2F - ALA ALA ALA n/a n/a
2 4C2C - ALA VAL PRO ALA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C2F - ALA ALA ALA n/a n/a
2 4C2C - ALA VAL PRO ALA n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C2F - ALA ALA ALA n/a n/a
2 4C2C - ALA VAL PRO ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ALA ALA ALA SER ALA ALA; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA ALA ALA SER ALA ALA 1 1
2 ALA ALA ALA ALA ALA ALA ALA 0.681818 0.702703
3 ALA LEU SER ARG GLN 0.679245 0.972973
4 ALA ALA SER ALA SER ALA 0.679245 0.947368
5 ALA ALA ALA 0.659091 0.702703
6 VAL THR SER VAL VAL 0.642857 0.973684
7 ALA LEU SER ARG 0.641509 0.972973
8 DAL DAL 0.511111 0.648649
9 ALA THR ALA ALA 0.509091 0.789474
10 SER THR SER ALA 0.508197 0.948718
11 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.5 0.680851
12 ALA LEU ALA LEU 0.474576 0.769231
13 ALA ALA ALA ALA ALA 0.45283 0.648649
14 ALA ALA ALA ALA 0.45283 0.648649
15 SER LYS SER MLZ ASP ARG LYS TYR THR LEU 0.45 0.755102
16 C0O DAL DAL 0.448276 0.75
17 TYR SER ALA 0.447761 0.818182
18 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.426667 0.840909
19 ARG ARG ALA ALA 0.422535 0.666667
20 MET ALA ALA 0.416667 0.704545
21 ALA ALA CE7 0.413793 0.825
22 LYS ALA SER VAL GLY 0.413333 0.840909
23 ALA LYS ALA SER GLN ALA ALA 0.4125 0.837209
24 ALA GLU ALA ALA GLN ALA 0.410959 0.731707
25 ARG GLU ALA ALA 0.4 0.666667
Ligand no: 2; Ligand: ALA ALA ALA; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA ALA 1 1
2 ALA ALA ALA ALA ALA ALA ALA 0.966667 1
3 DAL DAL 0.766667 0.923077
4 ALA ALA ALA ALA SER ALA ALA 0.659091 0.702703
5 ALA THR ALA ALA 0.658537 0.83871
6 ALA ALA ALA ALA 0.589744 0.923077
7 ALA ALA ALA ALA ALA 0.589744 0.923077
8 C0O DAL DAL 0.568182 0.787879
9 MET ALA ALA 0.521739 0.684211
10 ASP GLN ILE ILE 0.489796 0.83871
11 ALA ALA CE7 0.488889 0.722222
12 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.473684 0.619048
13 ALA ALA 0.472222 0.923077
14 VAL THR SER VAL VAL 0.45283 0.684211
15 ALA LEU SER ARG 0.44 0.675676
16 ALA LEU ALA LEU 0.44 0.8125
17 ALA ILE ALA VAL 0.423077 0.8125
18 ALA LEU SER ARG GLN 0.423077 0.675676
19 ALA ALA SER ALA SER ALA 0.423077 0.657895
20 ARG ARG ALA ALA 0.409836 0.604651
21 ALA FGA API DAL DAL 0.402985 0.764706
22 ALA ALA PHE 0.4 0.71875
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ALA ALA ALA SER ALA ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: ALA ALA ALA; Similar ligands found: 14
No: Ligand Similarity coefficient
1 ALA VAL ALA 0.9010
2 CT0 0.8845
3 6PG 0.8798
4 N9M 0.8777
5 G6Q 0.8736
6 ALA PRO THR 0.8660
7 PHQ DAL 0.8658
8 5TO 0.8639
9 RGP 0.8626
10 6C9 0.8620
11 2J3 0.8601
12 GGG 0.8595
13 NK5 0.8592
14 D1G 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C2C; Ligand: ALA VAL PRO ALA; 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: 4c2c.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4C2C; Ligand: ALA ALA ALA; 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: 4c2c.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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