Receptor
PDB id Resolution Class Description Source Keywords
3VH9 1.29 Å EC: 3.4.11.10 CRYSTAL STRUCTURE OF AEROMONAS PROTEOLYTICA AMINOPEPTIDASE C WITH 8-QUINOLINOL VIBRIO PROTEOLYTICUS 8-QUINOLINOL DINUCLEAR ZINC HYDROLASES AMINOPEPTIDASE HYDHYDROLASE INHIBITOR COMPLEX
Ref.: POTENT INHIBITION OF DINUCLEAR ZINC(II) PEPTIDASE, AMINOPEPTIDASE FROM AEROMONAS PROTEOLYTICA, BY 8-QU DERIVATIVES: INHIBITOR DESIGN BASED ON ZN(2+) FLUOR KINETIC, AND X-RAY CRYSTALLOGRAPHIC STUDY. J.BIOL.INORG.CHEM. V. 17 517 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:313;
A:314;
A:315;
A:316;
A:317;
A:318;
A:319;
A:320;
A:321;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:324;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HQY A:303;
Valid;
none;
Ki = 0.58 uM
145.158 C9 H7 N O c1cc2...
NA A:304;
A:305;
A:306;
A:307;
A:308;
A:309;
A:310;
A:311;
A:312;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SCN A:322;
A:323;
Invalid;
Invalid;
none;
none;
submit data
58.082 C N S C(#N)...
ZN A:301;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TXR 2 Å EC: 3.4.11.10 X-RAY CRYSTAL STRUCTURE OF BESTATIN BOUND TO AAP VIBRIO PROTEOLYTICUS AMINOPEPTIDASE BESTATIN HYDROLASE
Ref.: SPECTROSCOPIC AND X-RAY CRYSTALLOGRAPHIC CHARACTERIZATION OF BESTATIN BOUND TO THE AMINOPEPTIDASE FROM AEROMONAS (VIBRIO) PROTEOLYTICA. BIOCHEMISTRY V. 43 9620 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HQY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HQY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TXR; Ligand: BES; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 1txr.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DYO SD4 0.00001505 0.43399 2.34114
2 4F9U PBD 0.0001954 0.41087 2.67559
3 2YMZ LAT 0.04803 0.40135 3.07692
4 2ZOF BES 0.000811 0.44418 4.34783
5 3PB9 1BN 0.0001951 0.418 5.35117
6 4TVD BGC 0.01293 0.41996 6.68896
7 5J3Z 6FQ 0.02218 0.40881 7.42188
8 5EOO CIT 0.0334 0.40291 7.54717
9 1Y0Y L2O VAL VAL ASP 0.0000003864 0.50221 7.69231
10 3PBB PBD 0.00116 0.41236 13.0435
11 3FED BIX 0.000001072 0.51311 17.0569
12 3SI2 PBD 0.0001375 0.42744 27.7592
13 1TF9 PHI 0.000001236 0.48463 28.8732
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