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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
3IP6 1.4 Å NON-ENZYME: TRANSPORT STRUCTURE OF ATU2422-GABA RECEPTOR IN COMPLEX WITH PROLINE 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 209 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 175 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 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: ALA; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA 1 1
2 DAL 1 1
3 VAL 0.611111 0.882353
4 ALO 0.578947 0.789474
5 THR 0.578947 0.789474
6 HGY 0.5625 0.666667
7 ABA 0.526316 0.75
8 DBB 0.526316 0.75
9 AKB 0.526316 0.75
10 LEU 0.5 0.681818
11 ILE 0.5 0.714286
12 NVA 0.434783 0.652174
13 VAH 0.434783 0.6
14 C2N 0.428571 0.636364
15 FLA 0.428571 0.636364
16 DCY 0.428571 0.608696
17 CYS 0.428571 0.608696
18 HL5 0.407407 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IP6; Ligand: PRO; Similar sites found with APoc: 88
This union binding pocket(no: 1) in the query (biounit: 3ip6.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3LN9 FLC None
2 1Q0H NDP 1.1236
3 1Q0H FOM 1.1236
4 2HIM ASN 1.40449
5 2HIM ASP 1.40449
6 1JCM 137 1.5444
7 2ZE7 AMP 1.58103
8 2ZE7 DST 1.58103
9 2BJK NAD 1.68539
10 5MB4 NAG 1.68539
11 5MB4 NDG 1.68539
12 1KOL NAD 1.96629
13 1C0I FAD 1.96629
14 1C0I BE2 1.96629
15 3GEG NAD 2.02429
16 5EB4 FAD 2.24719
17 3Q9T FAY 2.24719
18 4OOE NDP 2.24719
19 4OOE FOM 2.24719
20 3B8X G4M 2.24719
21 1LDN NAD 2.24719
22 5A3B APR 2.64026
23 4ZDC CO8 2.66667
24 4B7X NAP 2.67857
25 6EV2 BGC 2.7027
26 5N2D 8J8 2.77778
27 4I42 1HA 2.80702
28 4X9M FAD 2.80899
29 1LC8 33P 2.80899
30 1GTE IUR 3.08989
31 1GTE FMN 3.08989
32 2IID PHE 3.08989
33 2IID FAD 3.08989
34 4GNC ASO 3.34448
35 2V51 ATP 3.37079
36 4B1V ATP 3.37079
37 4B1V LAB 3.37079
38 4R5M 4NO 3.37079
39 1TV5 FMN 3.37079
40 4R5M NAP 3.37079
41 4H03 LAR 3.37079
42 2FXU ATP 3.37079
43 4Z94 ATP 3.37079
44 2V5X V5X 3.37079
45 2PBD ATP 3.59712
46 3LZW FAD 3.91566
47 6GAS FAD 3.92749
48 2B5W NAP 4.21348
49 4A1O JLN 4.21348
50 1GPJ CIT 4.45545
51 2FLI DX5 4.54545
52 6GAR FAD 4.58453
53 4V15 PLP 4.77528
54 4QYS PLP SEP 4.97738
55 5O3Q CMP 5
56 4CJX NAP 5.01567
57 3EFS BTN 5.5794
58 3A06 NDP 5.61798
59 5WS9 AMP 5.61798
60 3A06 FOM 5.61798
61 3NK7 SAM 5.77617
62 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 6.17978
63 5ZZB ATP 6.61765
64 5JIC ADP 6.74157
65 5JIC N7E 6.74157
66 5FQD LVY 6.74487
67 1P0F NAP 7.02247
68 1XG5 NAP 7.30337
69 1O9W NAG 7.34463
70 5MDH NAD 7.58427
71 4EUE NAI 8.42697
72 4CBX ATP 8.70786
73 5FBK TCR 9.26966
74 1QPB TPP 9.26966
75 2NV2 GLN 9.52381
76 1PEA ACM 9.55056
77 1QO0 BMD 9.55056
78 2GJN NIS 10.3659
79 4XAR 40F 10.3933
80 2E4U GLU 10.3933
81 1TLG GAL 10.4
82 4XAQ 40F 12.6404
83 5TC4 NAD 13.9241
84 1EWK GLU 18.3673
85 4MS4 2C0 22.7528
86 4EYG VNL 36.5169
87 4F06 PHB 41.2921
88 5X2N ALA 43.8202
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