Receptor
PDB id Resolution Class Description Source Keywords
1Z17 1.96 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDIN WITH BOUND LIGAND ISOLEUCINE ESCHERICHIA COLI PERIPLASMIC BINDING PROTEINS ALPHA-BETA FOLD ALIPHATIC AMIBINDING PROTEIN TRANSPORT PROTEIN
Ref.: LIGAND-FREE AND -BOUND STRUCTURES OF THE BINDING PR (LIVJ) OF THE ESCHERICHIA COLI ABC LEUCINE/ISOLEUCI TRANSPORT SYSTEM: TRAJECTORY AND DYNAMICS OF THE IN ROTATION AND LIGAND SPECIFICITY. BIOCHEMISTRY V. 44 6597 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE A:400;
Valid;
none;
Kd = 0.9 uM
131.173 C6 H13 N O2 CC[C@...
MRD A:410;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z17 1.96 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDIN WITH BOUND LIGAND ISOLEUCINE ESCHERICHIA COLI PERIPLASMIC BINDING PROTEINS ALPHA-BETA FOLD ALIPHATIC AMIBINDING PROTEIN TRANSPORT PROTEIN
Ref.: LIGAND-FREE AND -BOUND STRUCTURES OF THE BINDING PR (LIVJ) OF THE ESCHERICHIA COLI ABC LEUCINE/ISOLEUCI TRANSPORT SYSTEM: TRAJECTORY AND DYNAMICS OF THE IN ROTATION AND LIGAND SPECIFICITY. BIOCHEMISTRY V. 44 6597 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1Z17 Kd = 0.9 uM ILE C6 H13 N O2 CC[C@H](C)....
2 1Z16 Kd = 2.3 uM LEU C6 H13 N O2 CC(C)C[C@@....
3 1Z18 Kd = 4 uM VAL C5 H11 N O2 CC(C)[C@@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1Z17 Kd = 0.9 uM ILE C6 H13 N O2 CC[C@H](C)....
2 1Z16 Kd = 2.3 uM LEU C6 H13 N O2 CC(C)C[C@@....
3 1Z18 Kd = 4 uM VAL C5 H11 N O2 CC(C)[C@@H....
4 1USK Kd = 0.4 uM LEU C6 H13 N O2 CC(C)C[C@@....
5 1USI Kd = 0.18 uM PHE C9 H11 N O2 c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 3IP9 Kd = 2.4 uM ABU C4 H9 N O2 C(CC(=O)O)....
2 3IP7 - VAL C5 H11 N O2 CC(C)[C@@H....
3 3IPA - ALA C3 H7 N O2 C[C@@H](C(....
4 3IPC - LEU C6 H13 N O2 CC(C)C[C@@....
5 3IP5 Kd = 0.6 uM ALA C3 H7 N O2 C[C@@H](C(....
6 3IP6 Kd = 0.25 uM PRO C5 H9 N O2 C1C[C@H](N....
7 1Z17 Kd = 0.9 uM ILE C6 H13 N O2 CC[C@H](C)....
8 1Z16 Kd = 2.3 uM LEU C6 H13 N O2 CC(C)C[C@@....
9 1Z18 Kd = 4 uM VAL C5 H11 N O2 CC(C)[C@@H....
10 1USK Kd = 0.4 uM LEU C6 H13 N O2 CC(C)C[C@@....
11 1USI Kd = 0.18 uM PHE C9 H11 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE 1 1
2 VAL 0.565217 0.727273
3 MD0 0.551724 0.655172
4 THR 0.541667 0.6
5 VAH 0.538462 0.703704
6 DAL 0.5 0.714286
7 ABA 0.5 0.782609
8 ALA 0.5 0.714286
9 DBB 0.5 0.782609
10 LEU 0.428571 0.791667
11 NVA 0.428571 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z17; Ligand: ILE; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 1z17.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CMK GLU 0.03661 0.40018 1.9305
2 5HCT 61P 0.009938 0.41445 2.03488
3 3SJH ATP 0.01949 0.41118 2.03488
4 2V52 ATP 0.02293 0.40745 2.03488
5 3MN5 ATP 0.02854 0.40282 2.03488
6 4CJX NAP 0.0145 0.42512 2.19436
7 4V15 PLP 0.01644 0.40531 2.32558
8 4PKI ATP 0.02857 0.40043 2.46914
9 4ZV1 ARG 0.01146 0.40726 3.00429
10 2E4U GLU 0.00000002835 0.60862 3.19767
11 5EB4 FAD 0.003823 0.4733 3.19767
12 2XVF FAD 0.04443 0.40945 3.19767
13 2Q2V NAD 0.04478 0.40385 3.92157
14 5K8B PDG 0.02148 0.41118 4.06977
15 2VAR AMP 0.03458 0.40986 4.15335
16 5D9O BGC BGC BGC BGC 0.0346 0.41499 4.94186
17 4R74 F6P 0.02503 0.40482 5.60748
18 2A42 ATP 0.02838 0.40079 5.76923
19 2A40 ATP 0.02927 0.40013 5.76923
20 2OGA PGU 0.014 0.41894 5.81395
21 5FBK TCR 0.00000003195 0.68144 6.68605
22 4XAQ 40F 0.0000000112 0.7128 8.13953
23 4Z24 FAD 0.01651 0.43756 8.43023
24 1P0F NAP 0.02594 0.41789 8.57909
25 2Q97 ATP 0.01912 0.41329 9.30233
26 3Q9T FAY 0.04006 0.41059 9.88372
27 1PEA ACM 0.006998 0.40854 10.4651
28 5X2N ALA 0.000000172 0.61416 10.7558
29 4B1Y ATP 0.01683 0.41534 12.5
30 5X2Z 3LM 0.02149 0.41523 12.5
31 5X30 7XF 0.01742 0.41064 12.5
32 5X30 4LM 0.01812 0.40799 12.5
33 1EWK GLU 0.00000001454 0.69788 16.2791
34 4JB0 ENO 0.00006692 0.52841 25.4054
35 4JB0 FER 0.0001848 0.50368 25.4054
36 4EYG VNL 0.0008049 0.4709 25.8721
37 4PL8 ATP 0.02733 0.4017 26.0274
38 4F06 PHB 0.0005122 0.49242 31.3953
39 4EVQ PHB 0.00004461 0.47967 32.5581
40 2FF3 ATP 0.0263 0.40262 33.3333
Feedback