Receptor
PDB id Resolution Class Description Source Keywords
4ZSY 1.7 Å EC: 2.6.1.192.6.1.22 PIG BRAIN GABA-AT INACTIVATED BY (Z)-(1S,3S)-3-AMINO-4- FLUOROMETHYLENYL-1-CYCLOPENTANOIC ACID. SUS SCROFA GABA AMINOTRANSFERASE AMINO-4-FLUOROMETHYLENYL-1-CYCLOPENTAACID INACTIVATION MECHANISM-BASED TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: MECHANISM OF INACTIVATION OF GABA AMINOTRANSFERASE AND (Z)-(1S,3S)-3-AMINO-4-FLUOROMETHYLENYL-1-CYCLOP ACID. ACS CHEM.BIOL. V. 10 2087 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FSF A:501;
D:501;
Invalid;
Invalid;
none;
none;
submit data
303.509 Fe4 O S2 O1[Fe...
RW2 B:502;
A:502;
C:502;
D:502;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.037;
Atoms found LESS than expected: % Diff = 0.037;
Atoms found LESS than expected: % Diff = 0.037;
Atoms found LESS than expected: % Diff = 0.037;
submit data
402.293 C15 H19 N2 O9 P Cc1c(...
GOL C:501;
B:501;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZSY 1.7 Å EC: 2.6.1.192.6.1.22 PIG BRAIN GABA-AT INACTIVATED BY (Z)-(1S,3S)-3-AMINO-4- FLUOROMETHYLENYL-1-CYCLOPENTANOIC ACID. SUS SCROFA GABA AMINOTRANSFERASE AMINO-4-FLUOROMETHYLENYL-1-CYCLOPENTAACID INACTIVATION MECHANISM-BASED TRANSFERASE-TRANSFERASINHIBITOR COMPLEX
Ref.: MECHANISM OF INACTIVATION OF GABA AMINOTRANSFERASE AND (Z)-(1S,3S)-3-AMINO-4-FLUOROMETHYLENYL-1-CYCLOP ACID. ACS CHEM.BIOL. V. 10 2087 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZSY - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
2 4ZSW - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
3 4Y0D - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZSY - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
2 4ZSW - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
3 4Y0D - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZSY - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
2 4ZSW - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
3 4Y0D - RW2 C15 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RW2; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 RW2 1 1
2 PLG 0.551282 0.835821
3 PSZ 0.546512 0.802817
4 5PA 0.536585 0.852941
5 PDD 0.530864 0.820895
6 P1T 0.530864 0.909091
7 PP3 0.530864 0.820895
8 PDA 0.530864 0.820895
9 PPD 0.53012 0.863636
10 PXG 0.52809 0.835821
11 IK2 0.52439 0.826087
12 PLA 0.52381 0.814286
13 TLP 0.518072 0.820895
14 2BK 0.518072 0.820895
15 PLS 0.518072 0.863636
16 2BO 0.518072 0.820895
17 PMH 0.518072 0.683544
18 HEY 0.517241 0.895522
19 C6P 0.511905 0.863636
20 CBA 0.511628 0.785714
21 7TS 0.511628 0.75641
22 PY5 0.505882 0.84058
23 PMG 0.505747 0.816901
24 3LM 0.494382 0.842857
25 EA5 0.494382 0.828571
26 7XF 0.494253 0.865672
27 PGU 0.494253 0.865672
28 PDG 0.494253 0.865672
29 ILP 0.494253 0.823529
30 IN5 0.493827 0.791045
31 DCS 0.488636 0.74359
32 QLP 0.488636 0.816901
33 76U 0.483146 0.852941
34 PY6 0.483146 0.816901
35 N5F 0.477778 0.852941
36 ORX 0.477778 0.852941
37 PE1 0.472527 0.852941
38 33P 0.470588 0.779412
39 PXP 0.466667 0.738462
40 7B9 0.463158 0.84507
41 PL4 0.462366 0.852941
42 PMP 0.460526 0.8
43 PL8 0.457447 0.810811
44 9YM 0.456522 0.785714
45 PL2 0.455556 0.763889
46 GT1 0.454545 0.666667
47 KAM 0.452632 0.826087
48 AQ3 0.44898 0.84058
49 PLP ALO 0.431818 0.779412
50 GBC PLP 0.427083 0.794118
51 GAB PLP 0.427083 0.794118
52 PLP 2KZ 0.426966 0.861538
53 TZA PLP 0.401961 0.797101
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 4zsy.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U23 TQP 0.003104 0.42604 1.57068
2 1M32 PLP 0.008054 0.42877 1.63934
3 3E2Y PMP 0.001442 0.40106 1.95122
4 1U08 PLP 0.0006272 0.40927 2.07254
5 2R5C C6P 0.001554 0.42052 2.0979
6 2R5E QLP 0.001758 0.41829 2.0979
7 3FRK TQP 0.002092 0.43352 2.14477
8 1DFO PLG 0.0005675 0.4382 2.15827
9 2F5X ASP 0.02762 0.40164 2.24359
10 5X2Z 3LM 0.00319 0.41838 2.26131
11 5X30 7XF 0.001698 0.41483 2.26131
12 1DJ9 KAM 0.0004772 0.42668 2.34375
13 1AJS PLA 0.005077 0.40661 2.42718
14 4WXG 2BO 0.001627 0.42748 2.57009
15 1PMO PLR 0.000774 0.40589 2.60304
16 5GVL PLG 0.004504 0.42818 2.71493
17 5GVL GI8 0.004504 0.42818 2.71493
18 1WYV PLP AOA 0.003037 0.40027 2.96804
19 2OGA PGU 0.005947 0.40033 3.00752
20 4AZJ SEP PLP 0.00657 0.40024 3.05556
21 5W71 9YM 0.004918 0.42747 3.18182
22 5W71 PLP 0.0007679 0.4236 3.18182
23 5K8B PDG 0.0005588 0.44516 3.22581
24 1OXO IK2 0.01731 0.40543 3.2419
25 4K2M O1G 0.0005746 0.43658 3.61174
26 3NUB UD0 0.001179 0.44439 3.62117
27 4ZCC FAD 0.0188 0.40933 3.86905
28 4ZCC NAI 0.0188 0.40933 3.86905
29 4ZAH T5K 0.0009275 0.40361 4.0404
30 2WK9 PLG 0.001326 0.44352 4.11311
31 2WK9 PLP 0.00225 0.43077 4.11311
32 3VP6 HLD 0.0006236 0.44686 4.12148
33 2CYC TYR 0.02656 0.40287 4.26667
34 3WGC PLG 0.0003806 0.43077 4.39883
35 3PD6 PMP 0.0009835 0.46458 4.48878
36 3PDB PMP 0.001046 0.40606 4.48878
37 1ELU CSS 0.003686 0.40901 4.55531
38 1ELU PDA 0.003296 0.40498 4.55531
39 1LW4 TLP 0.0001336 0.45831 4.61095
40 1LW4 PLP 0.00008339 0.45461 4.61095
41 5W70 9YM 0.001826 0.41749 4.7191
42 1TMX BEZ 0.0201 0.40455 5.80205
43 1FC4 AKB PLP 0.001976 0.42771 5.98504
44 2FYF PLP 0.0007411 0.40667 6.78392
45 3DR4 G4M 0.001718 0.44588 7.67263
46 4ZM4 PLP 0.000000001417 0.62063 9.61969
47 4ZM4 P3B 0.00000006405 0.59866 9.61969
48 2FNU PMP UD1 0.00375 0.42851 9.86667
49 4AOA IK2 0.00000000115 0.6319 20.9251
50 3FQ8 PMP 0.00000001813 0.6363 21.7799
51 5DDW 5B6 0.0000000001529 0.71672 22.1258
52 5G09 6DF 0.00000000006722 0.71912 22.3427
53 3BS8 PMP 0.001408 0.4437 23.7443
54 4B98 PXG 0.000000003915 0.62706 24.7768
55 5KGS 6SR 0.00000000584 0.6995 24.9453
56 4E3Q PMP 0.000000000134 0.62627 25.1627
57 4BA5 PXG 0.00000002541 0.58369 25.7081
58 4UHO PLP 0.00000003687 0.7032 26.7094
59 3A8U PLP 0.01397 0.4161 27.3942
60 1MLY ACZ PLP 0.000000003452 0.63857 27.5058
61 4UOX PUT 0.0000000008055 0.63907 36.4425
62 4UOX PLP PUT 0.000000002528 0.63232 36.4425
63 4UOX PLP 0.0000000002129 0.63034 36.4425
64 1ZC9 PMP 0.000000009487 0.62124 36.7206
65 5G4J EXT 0.00000001494 0.65019 38.3408
66 2OAT PFM 0.000000001116 0.70899 39.18
67 5WYF ILP 0.00000000179 0.66189 39.2625
68 4ADC PLP 0.0000000002274 0.71647 40.8867
69 2CJH AKG 0.0000298 0.52324 42.9844
70 1SFF IK2 0.00000000002073 0.76336 43.4272
Pocket No.: 2; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zsy.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zsy.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zsy.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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