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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 510 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 175 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 149 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: 12
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 ALO 0.541667 0.6
6 VAH 0.538462 0.703704
7 DAL 0.5 0.714286
8 ALA 0.5 0.714286
9 DBB 0.5 0.782609
10 ABA 0.5 0.782609
11 NVA 0.428571 0.833333
12 LEU 0.428571 0.791667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z17; Ligand: ILE; Similar sites found with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 1z17.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4HA6 FAD 1.45349
2 1Q0H NDP 1.74419
3 1Q0H FOM 1.74419
4 2I4O ATP 1.74419
5 1OFL ASG GCD 1.74419
6 5TC4 NAD 1.89873
7 2V51 ATP 2.03488
8 6B3V ANP 2.03488
9 5HCT 61P 2.03488
10 4B1V ATP 2.03488
11 3SJH ATP 2.03488
12 4B1X ATP 2.03488
13 4R5M 4NO 2.03488
14 3MN6 ATP 2.03488
15 3MN7 ATP 2.03488
16 2FXU ATP 2.03488
17 5YPU ATP 2.03488
18 4R5M NAP 2.03488
19 3MN5 ATP 2.03488
20 1C3Q TZE 2.11268
21 4CJX NAP 2.19436
22 1FEC FAD 2.32558
23 4V15 PLP 2.32558
24 1C1X NAD 2.32558
25 1BXG NAD 2.32558
26 4B7X NAP 2.38095
27 4PKI ATP 2.46914
28 3NGL NAP 2.53623
29 1RYI FAD 2.61628
30 4OOE NDP 2.61628
31 4PKG ATP 2.68817
32 4OJ8 2TQ 2.73038
33 4GKV NAD 2.97619
34 4ZV1 ARG 3.00429
35 2E4U GLU 3.19767
36 5EB4 FAD 3.19767
37 3EYA TDP 3.19767
38 4K2M O1G 3.19767
39 2XVF FAD 3.19767
40 4ZAH T5K 3.19767
41 1DIG NAP 3.26797
42 4XAR 40F 3.48837
43 1KXP ATP 3.48837
44 2PAV ATP 3.59712
45 3RFV 15L 3.74532
46 3A06 NDP 3.77907
47 2Q2V NAD 3.92157
48 5K8B PDG 4.06977
49 3B8X G4M 4.36047
50 5ZZB ATP 4.41176
51 2WKW W22 4.57317
52 5OJI ISN 4.61538
53 5OJI NAP 4.61538
54 1C0I FAD 4.94186
55 1C0I BE2 4.94186
56 1NAA 6FA 4.94186
57 2BJK NAD 4.94186
58 4Z87 GDP 5.23256
59 1LDN NAD 5.37975
60 2B5W NAP 5.52326
61 4R74 F6P 5.60748
62 2A42 ATP 5.76923
63 2A40 ATP 5.76923
64 2OGA PGU 5.81395
65 1ON3 DXX 6.39535
66 5FBK TCR 6.68605
67 1E5F PLP 7.26744
68 5ZZA ATP 7.43802
69 4A62 ANP 8.125
70 4XAQ 40F 8.13953
71 4Z24 FAD 8.43023
72 1P0F NAP 8.57909
73 2Q97 ATP 9.30233
74 6AMI TRP 9.88372
75 6AM8 TRP 9.88372
76 3Q9T FAY 9.88372
77 6AM8 PLT 9.88372
78 5VJE GOS 10.1744
79 1PEA ACM 10.4651
80 5X2N ALA 10.7558
81 5X2Z 3LM 12.5
82 5X30 7XF 12.5
83 5X30 4LM 12.5
84 4CBU ATP 14.1732
85 1EWK GLU 16.2791
86 4MS4 2C0 21.2209
87 4JB0 ENO 25.4054
88 4JB0 FER 25.4054
89 4EYG VNL 25.8721
90 4PL8 ATP 26.0274
91 4F06 PHB 31.3953
92 4EVQ PHB 32.5581
93 2FF3 ATP 33.3333
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