Receptor
PDB id Resolution Class Description Source Keywords
1tf9 1.3 Å EC: 3.4.11.- STREPTOMYCES GRISEUS AMINOPEPTIDASE COMPLEXED WITH P-IODO-L- PHENYLALANINE STREPTOMYCES GRISEUS DOUBLE-ZINC METALLOPROTEINASE CALCIUM ACTIVATION PROTEIN- INHIBITOR COMPLEX HYDROLASE
Ref.: BINDING OF INHIBITORY AROMATIC AMINO ACIDS TO STREPTOMYCES GRISEUS AMINOPEPTIDASE. ACTA CRYSTALLOGR.,SECT.D V. 60 1738 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:905;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
PHI A:913;
Valid;
none;
Ki = 0.92 mM
291.086 C9 H10 I N O2 c1cc(...
ZN A:901;
A:902;
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
1TF9 1.3 Å EC: 3.4.11.- STREPTOMYCES GRISEUS AMINOPEPTIDASE COMPLEXED WITH P-IODO-L- PHENYLALANINE STREPTOMYCES GRISEUS DOUBLE-ZINC METALLOPROTEINASE CALCIUM ACTIVATION PROTEIN- INHIBITOR COMPLEX HYDROLASE
Ref.: BINDING OF INHIBITORY AROMATIC AMINO ACIDS TO STREPTOMYCES GRISEUS AMINOPEPTIDASE. ACTA CRYSTALLOGR.,SECT.D V. 60 1738 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1TF9 Ki = 0.92 mM PHI C9 H10 I N O2 c1cc(ccc1C....
2 1F2P Ki = 12.7 mM PHE C9 H11 N O2 c1ccc(cc1)....
3 1TF8 Ki = 5.44 mM TRP C11 H12 N2 O2 c1ccc2c(c1....
4 1F2O Ki = 12.4 mM LEU C6 H13 N O2 CC(C)C[C@@....
5 1TKF - DTR C11 H12 N2 O2 c1ccc2c(c1....
6 1QQ9 Ki = 8.7 mM MET C5 H11 N O2 S CSCC[C@@H]....
7 1TKH - DPN C9 H11 N O2 c1ccc(cc1)....
8 1TKJ - MED C5 H11 N O2 S CSCC[C@H](....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1TF9 Ki = 0.92 mM PHI C9 H10 I N O2 c1cc(ccc1C....
2 1F2P Ki = 12.7 mM PHE C9 H11 N O2 c1ccc(cc1)....
3 1TF8 Ki = 5.44 mM TRP C11 H12 N2 O2 c1ccc2c(c1....
4 1F2O Ki = 12.4 mM LEU C6 H13 N O2 CC(C)C[C@@....
5 1TKF - DTR C11 H12 N2 O2 c1ccc2c(c1....
6 1QQ9 Ki = 8.7 mM MET C5 H11 N O2 S CSCC[C@@H]....
7 1TKH - DPN C9 H11 N O2 c1ccc(cc1)....
8 1TKJ - MED C5 H11 N O2 S CSCC[C@H](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TF9 Ki = 0.92 mM PHI C9 H10 I N O2 c1cc(ccc1C....
2 1F2P Ki = 12.7 mM PHE C9 H11 N O2 c1ccc(cc1)....
3 1TF8 Ki = 5.44 mM TRP C11 H12 N2 O2 c1ccc2c(c1....
4 1F2O Ki = 12.4 mM LEU C6 H13 N O2 CC(C)C[C@@....
5 1TKF - DTR C11 H12 N2 O2 c1ccc2c(c1....
6 1QQ9 Ki = 8.7 mM MET C5 H11 N O2 S CSCC[C@@H]....
7 1TKH - DPN C9 H11 N O2 c1ccc(cc1)....
8 1TKJ - MED C5 H11 N O2 S CSCC[C@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHI; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 PHI 1 1
2 DTY 0.615385 0.741935
3 TYR 0.615385 0.741935
4 4BF 0.6 0.928571
5 PFF 0.6 0.928571
6 0A1 0.571429 0.676471
7 4AF 0.571429 0.709677
8 ISA 0.560976 0.689655
9 4CF 0.55814 0.733333
10 PHE 0.55 0.814815
11 DPN 0.55 0.814815
12 TFQ 0.545455 0.774194
13 33S 0.5 1
14 PBF 0.489796 0.6875
15 IYR 0.489362 0.818182
16 DAH 0.456522 0.638889
17 2LT 0.434783 0.742857
18 NAL 0.431373 0.766667
19 TYC 0.409091 0.628571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TF9; Ligand: PHI; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 1tf9.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LZJ 22H 0.0209 0.40058 1.40845
2 3Q9T FAY 0.02271 0.41292 2.46479
3 5G5W R8C 0.02184 0.40241 2.5
4 1KBJ FMN 0.02129 0.4016 2.8169
5 4F9U PBD 0.000007618 0.52669 3.16901
6 4TS1 TYR 0.01238 0.408 3.87324
7 4DYO SD4 0.00001065 0.51565 4.22535
8 1Y0Y L2O VAL VAL ASP 0.000005961 0.54723 5.98592
9 2ZOF BES 0.0005745 0.41458 6.33803
10 3QVP FAD 0.04217 0.40436 6.33803
11 4IGH 1EA 0.03933 0.4182 7.74648
12 4IGH FMN 0.03933 0.4182 7.74648
13 4IGH ORO 0.03933 0.4182 7.74648
14 4WKB TDI 0.007778 0.41654 7.78689
15 1LFW AEP 0.000478 0.45339 9.15493
16 1Q7L GLY 0.000005856 0.43756 10.2273
17 4FAI PBD 0.0001799 0.46222 11.2676
18 2VL1 GLY GLY 0.002268 0.42329 11.2676
19 4PXD 1AL 0.01024 0.40729 16.5493
20 3FED BIX 0.0000475 0.5145 17.6056
21 3PB9 1BN 0.000005437 0.54105 27.2727
22 1TXR BES 0.000001236 0.48463 28.8732
23 3SI2 PBD 0.000003482 0.55792 32.3944
24 3PBB PBD 0.00001891 0.53587 35.9155
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