Receptor
PDB id Resolution Class Description Source Keywords
1NLU 1.3 Å EC: 3.4.21.100 PSEUDOMONAS SEDOLISIN (SERINE-CARBOXYL PROTEINASE) COMPLEXED MOLECULES OF PSEUDO-IODOTYROSTATIN PSEUDOMONAS SP. PSCP HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: TWO INHIBITOR MOLECULES BOUND IN THE ACTIVE SITE OF PSEUDOMONAS SEDOLISIN: A MODEL FOR THE BI-PRODUCT C FOLLOWING CLEAVAGE OF A PEPTIDE SUBSTRATE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 314 638 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
IVA PHI TYB B:1;
C:1;
Valid;
Valid;
none;
none;
submit data
522.383 n/a Ic1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NLU 1.3 Å EC: 3.4.21.100 PSEUDOMONAS SEDOLISIN (SERINE-CARBOXYL PROTEINASE) COMPLEXED MOLECULES OF PSEUDO-IODOTYROSTATIN PSEUDOMONAS SP. PSCP HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: TWO INHIBITOR MOLECULES BOUND IN THE ACTIVE SITE OF PSEUDOMONAS SEDOLISIN: A MODEL FOR THE BI-PRODUCT C FOLLOWING CLEAVAGE OF A PEPTIDE SUBSTRATE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 314 638 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NLU - IVA PHI TYB n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NLU - IVA PHI TYB n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NLU - IVA PHI TYB n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IVA PHI TYB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IVA PHI TYB 1 1
2 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.418367 0.745098
3 SER LYS TYR GLY LEU GLN ASP 0.416667 0.795918
4 THR GLU ASP ASN ASP ASP ASP LEU TYR GLY 0.409639 0.78
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NLU; Ligand: IVA PHI TYB; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 1nlu.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BDG PBZ 0.01607 0.40852 1.34529
2 1T32 OHH 0.004731 0.41287 2.67857
3 1TMT DPN PRO ARG 0.002823 0.41277 2.7027
4 3VXE DPN PRO ARG 0.003064 0.40521 2.7027
5 4SGA ACE PRO ALA PRO PHE 0.01048 0.40106 2.76243
6 3R75 PYR 0.007769 0.43664 2.97297
7 4RYD 2UE ARG TBG ARG 00S 0.0001371 0.41058 3.51351
8 3IHB GLU 0.009996 0.42275 3.78378
9 2G36 TRP 0.01829 0.40805 3.82353
10 1I7E IBS 0.0129 0.41342 4.5283
11 1IAU ACE ILE GLU PRO ASJ 0.005178 0.41112 4.59459
12 3W6X HZP 0.01833 0.41788 5.24017
13 1P7W PRO ALA PRO PHE ALA SER ALA 0.000008568 0.505 5.37634
14 1B74 DGN 0.01425 0.41055 5.90551
15 2Z49 AMG 0.01611 0.40181 7.02703
16 1O9P MLA 0.01292 0.40883 8.9372
17 2GUD MAN 0.008379 0.40506 9.01639
18 2HYR BGC GLC 0.009729 0.4037 9.01639
19 2NU5 NAG 0.008633 0.40185 9.01639
20 2BQP GLC 0.02583 0.40041 10.6838
21 2B6N ALA PRO THR 0.0007464 0.48905 14.0288
22 2OUA AES 0.0137 0.41596 15.9574
Pocket No.: 2; Query (leader) PDB : 1NLU; Ligand: IVA PHI TYB; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1nlu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OEV OXL 0.001917 0.44908 1.89189
2 2FN1 PYR 0.0214 0.40886 2.16216
3 1I7Q PYR 0.02477 0.40051 3.62694
4 4N6H EJ4 0.01386 0.40323 3.78378
5 3P7G MAN 0.01254 0.40393 4.10959
6 1RDL MMA 0.002097 0.46003 6.19469
7 3G2Y GF4 0.01586 0.40923 10.2662
8 3UEC ALA ARG TPO LYS 0.002906 0.44624 10.274
9 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01476 0.40515 10.8527
10 3CM2 X23 0.01873 0.40206 29.2308
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