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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 22 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN ALA PRO ALA NIT 1 1
2 SIN ALA ALA PRO PHE NIT 0.603604 0.970149
3 SIN ALA LEU PRO PHE NIT 0.495868 0.927536
4 ALA DAL PRO PHE NIT 0.464286 0.925373
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 with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 1v9t.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNO XDI None
2 6HTO 5AD None
3 6HTO MET None
4 4MLO PAM 2.40964
5 1L8N GCW 2.40964
6 4O9S 2RY 3.01205
7 5Y72 DST 3.01205
8 6FE1 V14 3.01205
9 4V24 GYR 3.01205
10 2QL9 CIT 3.61446
11 3E85 BSU 3.79747
12 1VA6 ADP 4.21687
13 1ZB6 GST 4.21687
14 1ZB6 DIN 4.21687
15 3QRC SCR 4.4586
16 3STK PLM 4.54545
17 5DEY 59T 4.81928
18 4HMT NNV 4.81928
19 2A1L PCW 4.81928
20 5A65 TPP 4.81928
21 4X28 FDA 5.42169
22 4AZW ATP 6.62651
23 3LVW GSH 7.22892
24 1T27 PCW 7.83133
25 2RHQ GAX 7.83133
26 5VL2 9EG 8.33333
27 2B9I ADP 8.43373
28 2B9H ADP 8.43373
29 4X7Q 3YR 8.43373
30 2BOS GLA GAL GLC 8.82353
31 2BOS GLA GAL 8.82353
32 4YRY FAD 9.03614
33 1RM6 FAD 9.03614
34 5C5H 4YB 9.03614
35 4MNS 2AX 9.43396
36 6ALW BNV 9.63855
37 2EQA AMP 10.241
38 2NNQ T4B 10.687
39 4M1U A2G MBG 10.8434
40 3PG7 PTY 12.6506
41 5JCA NDP 13.8554
42 5JCA FAD 13.8554
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