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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;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
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 (4)
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....
4 6B6G - RMT C15 H17 N2 O9 P Cc1c(c(c(c....
70% Homology Family (4)
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....
4 6B6G - RMT C15 H17 N2 O9 P Cc1c(c(c(c....
50% Homology Family (4)
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....
4 6B6G - RMT C15 H17 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RW2; Similar ligands found: 55
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 PP3 0.530864 0.820895
6 P1T 0.530864 0.909091
7 PDD 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 PLS 0.518072 0.863636
14 TLP 0.518072 0.820895
15 PMH 0.518072 0.683544
16 2BK 0.518072 0.820895
17 2BO 0.518072 0.820895
18 HEY 0.517241 0.895522
19 C6P 0.511905 0.863636
20 7TS 0.511628 0.75641
21 CBA 0.511628 0.785714
22 PY5 0.505882 0.84058
23 PMG 0.505747 0.816901
24 LPI 0.505747 0.805556
25 EA5 0.494382 0.828571
26 3LM 0.494382 0.842857
27 PGU 0.494253 0.865672
28 ILP 0.494253 0.823529
29 PDG 0.494253 0.865672
30 7XF 0.494253 0.865672
31 IN5 0.493827 0.791045
32 DCS 0.488636 0.74359
33 QLP 0.488636 0.816901
34 76U 0.483146 0.852941
35 PY6 0.483146 0.816901
36 N5F 0.477778 0.852941
37 ORX 0.477778 0.852941
38 PE1 0.472527 0.852941
39 33P 0.470588 0.779412
40 PXP 0.466667 0.738462
41 7B9 0.463158 0.84507
42 PL4 0.462366 0.852941
43 PMP 0.460526 0.8
44 PL8 0.457447 0.810811
45 9YM 0.456522 0.785714
46 PL2 0.455556 0.763889
47 GT1 0.454545 0.666667
48 KAM 0.452632 0.826087
49 AQ3 0.44898 0.84058
50 RMT 0.4375 0.878788
51 GAB PLP 0.427083 0.794118
52 GBC PLP 0.427083 0.794118
53 PLP 2KZ 0.426966 0.861538
54 TZA PLP 0.401961 0.8
55 ACZ PLP 0.401961 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found with APoc: 141
This union binding pocket(no: 1) in the query (biounit: 4zsy.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CD1 PLS 1.53846
2 6CD1 PLG 1.53846
3 5U23 TQP 1.57068
4 1M32 PLP 1.63934
5 5ZYN FAD 1.73536
6 5VEQ PMP 1.94647
7 1U08 PLP 2.07254
8 2R5C C6P 2.0979
9 2R5E QLP 2.0979
10 3FRK TQP 2.14477
11 1DFO PLG 2.15827
12 1E5F PLP 2.1692
13 1UZ4 IFL 2.1692
14 2F5X ASP 2.24359
15 5X30 4LM 2.26131
16 5X2Z 3LM 2.26131
17 5X30 7XF 2.26131
18 1O69 X04 2.28426
19 5W75 SUC 2.29592
20 1DJ9 KAM 2.34375
21 5XHA FRU 2.38612
22 1AJS PLA 2.42718
23 3CQ5 PMP 2.43902
24 4WXG 2BO 2.57009
25 1PMO PLR 2.60304
26 3A70 NPO 2.60304
27 4HVK PMP 2.6178
28 2RBK VN4 2.68199
29 4M2K PLP 2.70936
30 5GVL PLG 2.71493
31 5GVL GI8 2.71493
32 2Y7P SAL 2.75229
33 1FDJ 13P 2.75482
34 2X1E X1E 2.80112
35 6EWR PMP 2.8103
36 2ZC0 PMP 2.9484
37 1WYV PLP AOA 2.96804
38 2OGA PGU 3.00752
39 4AZJ SEP PLP 3.05556
40 1POT SPD 3.07692
41 5W71 9YM 3.18182
42 5W71 PLP 3.18182
43 1M7Y PPG 3.21839
44 5K8B PDG 3.22581
45 1OXO IK2 3.2419
46 1S9A BEZ 3.50195
47 4K2M O1G 3.61174
48 3NUB UD0 3.62117
49 2OG2 MLI 3.62117
50 4FL0 PLP 3.72807
51 4ZCC FAD 3.86905
52 4ZCC NAI 3.86905
53 1B9I PXG 3.90456
54 2TPL HPP 3.94737
55 6ECG PM9 3.95604
56 1SNN 5RP 3.96476
57 4ZAH T5K 4.0404
58 3B8X G4M 4.10256
59 2WK9 PLG 4.11311
60 2WK9 PLP 4.11311
61 3VP6 HLD 4.12148
62 1V1A KDG 4.20712
63 2X61 CH 4.26357
64 2CYC TYR 4.26667
65 1VJO PLP 4.3257
66 2IZ1 ATR 4.33839
67 3WGC PLG 4.39883
68 3THR C2F 4.43686
69 3PDB PMP 4.48878
70 3PD6 PMP 4.48878
71 5W19 9TD 4.55531
72 1ELU CSS 4.55531
73 1ELU PDA 4.55531
74 3BWN PMP 4.60358
75 1LW4 TLP 4.61095
76 1LW4 PLP 4.61095
77 5W70 9YM 4.7191
78 1K1Y MAL 4.77223
79 3L24 GOA 4.77223
80 6CBO DOW 4.7836
81 5FH7 5XL 4.83871
82 5NM7 GLY 4.88722
83 1DDU DDU 4.90566
84 1GCK ASP PLP 5.19481
85 6CZY PMP 5.24862
86 5YKT PMP 5.42299
87 3ZRR PXG 5.46875
88 4LNL 2BO 5.70571
89 4LNL 2BK 5.70571
90 4LNL PLG 5.70571
91 1TMX BEZ 5.80205
92 3TTN SPD 5.88235
93 1FC4 AKB PLP 5.98504
94 5TXR PLP 6.07375
95 2Z9V PXM 6.12245
96 2WG9 OCA 6.15385
97 2FYF PLP 6.78392
98 2P39 SCR 7.09677
99 5W3Y ACO 7.10227
100 2BOY BHO 7.48031
101 3DR4 G4M 7.67263
102 6CBN OZY 7.76256
103 1ONI BEZ 7.97101
104 6DND PLP 8.0292
105 2HW1 FRU 8.38926
106 2YKX AKG 8.89371
107 1XI9 PLP 9.1133
108 4ZM4 P3B 9.61969
109 4ZM4 PLP 9.61969
110 2FNU PMP UD1 9.86667
111 2XBN PMP 11.4754
112 1T0S BML 11.6279
113 6C3C EJ1 11.8644
114 1JQY A32 14.5631
115 2WDQ CBE 16.5217
116 1WQ1 AF3 18.6747
117 4AOA IK2 20.9251
118 3FQ8 PMP 21.7799
119 5DDW 5B6 22.1258
120 5G09 6DF 22.3427
121 3BS8 PMP 23.7443
122 4B98 PXG 24.7768
123 5KGS 6SR 24.9453
124 4E3Q PMP 25.1627
125 4BA5 PXG 25.7081
126 4UHO PLP 26.7094
127 3A8U PLP 27.3942
128 1MLY ACZ PLP 27.5058
129 3DU4 KAP 28.7946
130 4UOX PUT 36.4425
131 4UOX PLP PUT 36.4425
132 4UOX PLP 36.4425
133 1ZC9 PMP 36.7206
134 6FYQ PLP 36.8764
135 5G4J EXT 38.3408
136 2OAT PFM 39.18
137 5WYF ILP 39.2625
138 3DXW ICC 39.3805
139 4ADC PLP 40.8867
140 2CJH AKG 42.9844
141 1SFF IK2 43.4272
Pocket No.: 2; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 4zsy.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4RKC PMP 1.50754
2 1KNR FAD 2.38612
3 4JZ8 CIT 2.52366
4 1U1J MET 2.60304
5 3AB1 FAD 2.77778
6 2ZXI FAD 2.81996
7 2PO3 T4K 2.83019
8 5M3Z NLE 3.26633
9 5M3Z PY6 3.26633
10 5M3Z PLP 3.26633
11 1MDZ PLP 3.30789
12 1MDZ DCS 3.30789
13 1D4D FAD 3.68764
14 5NG7 SER 4.01338
15 4J4H 1J1 6.94981
16 4J4H NAI 6.94981
17 1LC8 33P 7.69231
18 2VAR KDG 7.98722
19 2VAR KDF 7.98722
20 6CGN DA 8.24295
21 2VNO GAL GAL FUC 8.33333
22 2XZ9 PYR 11.1111
23 2BTM PGA 11.5079
24 3LA3 2FT 13.1687
25 4DE3 DN8 19.3916
Pocket No.: 3; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 4zsy.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1C96 FLC 1.30152
2 1QDS PGA 2.78884
3 4FHT DHB 5.09554
4 4MDB RLT 8.88889
5 4RYV ZEA 21.2903
Pocket No.: 4; Query (leader) PDB : 4ZSY; Ligand: RW2; Similar sites found with APoc: 7
This union binding pocket(no: 4) in the query (biounit: 4zsy.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CI9 F3V 3.0888
2 4I7E PEP 3.44828
3 1SQL GUN 4.10959
4 4RJD TFP 4.54545
5 2C49 ADN 4.63576
6 3X27 TRP 6.26866
7 4DE2 DN3 19.3916
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