Receptor
PDB id Resolution Class Description Source Keywords
3IP5 1.35 Å NON-ENZYME: TRANSPORT STRUCTURE OF ATU2422-GABA RECEPTOR IN COMPLEX WITH ALANINE AGROBACTERIUM TUMEFACIENS VENUS FLYTRAP DOMAIN TRANSPORT PROTEIN
Ref.: A CONSERVED MECHANISM OF GABA BINDING AND ANTAGONIS REVEALED BY STRUCTURE-FUNCTION ANALYSIS OF THE PERI BINDING PROTEIN ATU2422 IN AGROBACTERIUM TUMEFACIEN J.BIOL.CHEM. V. 285 30294 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA A:500;
Valid;
none;
Kd = 0.6 uM
89.093 C3 H7 N O2 C[C@@...
PEG A:357;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IP5 1.35 Å NON-ENZYME: TRANSPORT STRUCTURE OF ATU2422-GABA RECEPTOR IN COMPLEX WITH ALANINE AGROBACTERIUM TUMEFACIENS VENUS FLYTRAP DOMAIN TRANSPORT PROTEIN
Ref.: A CONSERVED MECHANISM OF GABA BINDING AND ANTAGONIS REVEALED BY STRUCTURE-FUNCTION ANALYSIS OF THE PERI BINDING PROTEIN ATU2422 IN AGROBACTERIUM TUMEFACIEN J.BIOL.CHEM. V. 285 30294 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 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....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 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....
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: ALA; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA 1 1
2 DAL 1 1
3 VAL 0.611111 0.882353
4 THR 0.578947 0.789474
5 HGY 0.5625 0.666667
6 ABA 0.526316 0.75
7 DBB 0.526316 0.75
8 LEU 0.5 0.681818
9 ILE 0.5 0.714286
10 VAH 0.434783 0.6
11 NVA 0.434783 0.652174
12 C2N 0.428571 0.636364
13 DCY 0.428571 0.608696
14 CYS 0.428571 0.608696
15 FLA 0.428571 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IP5; Ligand: ALA; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 3ip5.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q0H NDP 0.01798 0.44051 1.1236
2 1Q0H FOM 0.01686 0.44051 1.1236
3 1JCM 137 0.02519 0.40054 1.5444
4 3CTY FAD 0.04976 0.41251 1.5674
5 2BJK NAD 0.02735 0.41927 1.68539
6 2OGA PGU 0.02928 0.40135 1.96629
7 5EB4 FAD 0.01057 0.44811 2.24719
8 4OOE FOM 0.03697 0.43628 2.24719
9 4OOE NDP 0.03697 0.43628 2.24719
10 3B8X G4M 0.02859 0.41789 2.24719
11 1LDN NAD 0.0386 0.40843 2.24719
12 4X9M FAD 0.03294 0.41933 2.80899
13 1LC8 33P 0.03038 0.40901 2.80899
14 5DM1 5D7 0.02702 0.42451 2.99625
15 5DM1 SAH 0.02818 0.42263 2.99625
16 1GTE FMN 0.01613 0.43193 3.08989
17 1GTE IUR 0.01613 0.43193 3.08989
18 5J8O 6GZ 0.02071 0.40161 3.22581
19 2V51 ATP 0.007465 0.43354 3.37079
20 4B1Y ATP 0.008762 0.43139 3.37079
21 4R5M 4NO 0.01699 0.42619 3.37079
22 4R5M NAP 0.02063 0.41941 3.37079
23 4Z94 ATP 0.01338 0.41408 3.37079
24 2V5X V5X 0.04021 0.40623 3.37079
25 1DIG L37 0.0196 0.42553 3.59477
26 1DIG NAP 0.01871 0.42553 3.59477
27 3LZW FAD 0.006756 0.45499 3.91566
28 3LZW NAP 0.01235 0.45499 3.91566
29 2FNU PMP UD1 0.04988 0.40736 3.93258
30 4A1O JLN 0.03009 0.40478 4.21348
31 2FLI DX5 0.0181 0.4138 4.54545
32 4V15 PLP 0.0104 0.4149 4.77528
33 4QYS PLP SEP 0.01722 0.41839 4.97738
34 4CJX NAP 0.01664 0.42177 5.01567
35 2OWZ F6P 0.01857 0.40656 5.12048
36 1UP7 NAD 0.03409 0.40289 5.33708
37 3ZM6 2GN 0.03731 0.40102 5.33708
38 3EFS BTN 0.02573 0.40161 5.5794
39 3A06 FOM 0.03023 0.41861 5.61798
40 3A06 NDP 0.02781 0.41861 5.61798
41 3WQQ IB3 0.04661 0.41179 5.61798
42 3WQQ NDP 0.04661 0.41179 5.61798
43 3NK7 SAM 0.02434 0.40315 5.77617
44 3MAX LLX 0.03381 0.40228 6.81199
45 1P0F NAP 0.01772 0.42674 7.02247
46 3A1I UNU 0.02972 0.41377 7.30337
47 5MDH NAD 0.04137 0.40183 7.58427
48 2Q97 ATP 0.008632 0.43204 7.75194
49 4EUE NAI 0.04352 0.40577 8.42697
50 5FBK TCR 0.00000002682 0.68561 9.26966
51 1T44 ATP 0.00921 0.42654 9.52381
52 2NV2 GLN 0.008763 0.4102 9.52381
53 1PEA ACM 0.001471 0.45385 9.55056
54 1QO0 BMD 0.001922 0.42642 9.55056
55 3FPF MTA 0.04514 0.4118 9.73154
56 3FPF TNA 0.04514 0.4118 9.73154
57 1F76 FMN 0.03322 0.40454 10.119
58 2E4U GLU 0.00000001306 0.70805 10.3933
59 4MN7 SME 0.01722 0.40055 11.4094
60 4XAQ 40F 0.00000001231 0.70945 12.6404
61 1EP2 ORO 0.02233 0.42374 15.4341
62 5C2N NAG 0.01108 0.40297 16.6667
63 3KIF GDL 0.01554 0.40016 16.9811
64 1EWK GLU 0.000000006174 0.71648 18.3673
65 4MS4 2C0 0.01006 0.41873 22.7528
66 4EYG VNL 0.001767 0.45381 36.5169
67 4F06 PHB 0.00009054 0.53231 41.2921
68 4A2A ATP 0.01336 0.41807 43.75
69 5X2N ALA 0.0000001093 0.62343 43.8202
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