Receptor
PDB id Resolution Class Description Source Keywords
1V9T 1.7 Å EC: 5.2.1.8 STRUCTURE OF E. COLI CYCLOPHILIN B K163T MUTANT BOUND TO SUC PRO-ALA-P-NITROANILIDE ESCHERICHIA COLI BETA BARREL ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: ESCHERICHIA COLI CYCLOPHILIN B BINDS A HIGHLY DISTO OF TRANS-PROLYL PEPTIDE ISOMER EUR.J.BIOCHEM. V. 271 3794 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN ALA PRO ALA NIT C:1;
Valid;
none;
submit data
477.474 n/a O=[N+...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V9T 1.7 Å EC: 5.2.1.8 STRUCTURE OF E. COLI CYCLOPHILIN B K163T MUTANT BOUND TO SUC PRO-ALA-P-NITROANILIDE ESCHERICHIA COLI BETA BARREL ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: ESCHERICHIA COLI CYCLOPHILIN B BINDS A HIGHLY DISTO OF TRANS-PROLYL PEPTIDE ISOMER EUR.J.BIOCHEM. V. 271 3794 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1VAI - ACE ALA ALA PRO ALA MCM n/a n/a
2 1V9T - SIN ALA PRO ALA NIT 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 15 families.
1 1VAI - ACE ALA ALA PRO ALA MCM n/a n/a
2 1V9T - SIN ALA PRO ALA NIT n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1VAI - ACE ALA ALA PRO ALA MCM n/a n/a
2 1V9T - SIN ALA PRO ALA NIT n/a n/a
3 1LOP - SIN ALA PRO ALA NIT n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN ALA PRO ALA NIT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN ALA PRO ALA NIT 1 1
2 SIN ALA ALA PRO PHE NIT 0.603604 0.954545
3 SIN ALA LEU PRO PHE NIT 0.573913 0.926471
4 ALA DAL PRO PHE NIT 0.482143 0.909091
5 ACE ALA PRO ALA 0.433333 0.698413
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V9T; Ligand: SIN ALA PRO ALA NIT; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 1v9t.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4R33 SAH 0.04968 0.40205 None
2 4R33 TRP 0.04968 0.40205 None
3 4MLO PAM 0.01531 0.40558 2.40964
4 4V24 GYR 0.02812 0.40572 3.01205
5 1ZB6 GST 0.01576 0.42438 4.21687
6 1ZB6 DIN 0.01613 0.42256 4.21687
7 3QRC SCR 0.006478 0.40564 4.4586
8 5DEY 59T 0.01798 0.44061 4.81928
9 5BVE 4VG 0.04917 0.42047 4.81928
10 4HMT NNV 0.01859 0.41797 4.81928
11 2A1L PCW 0.04124 0.41485 4.81928
12 5A65 TPP 0.0225 0.40461 4.81928
13 4X28 FDA 0.04671 0.40138 5.42169
14 4AZW ATP 0.02689 0.40061 6.62651
15 3LVW GSH 0.0263 0.41922 7.22892
16 1T27 PCW 0.02396 0.42713 7.83133
17 2B9H ADP 0.01555 0.41111 8.43373
18 2BOS GLA GAL 0.0001855 0.40252 8.82353
19 4YRY FAD 0.01282 0.44304 9.03614
20 5C5H 4YB 0.03955 0.40054 9.03614
21 4MNS 2AX 0.04677 0.41492 9.43396
22 2EQA AMP 0.01471 0.42051 10.241
23 2NNQ T4B 0.04801 0.40678 10.687
24 5JCA NDP 0.03807 0.42873 13.8554
25 5JCA FAD 0.02325 0.42873 13.8554
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