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Receptor
PDB id Resolution Class Description Source Keywords
5G2Q 2.3 Å EC: 2.6.1.- THE CRYSTAL STRUCTURE OF A S-SELECTIVE TRANSAMINASE FROM ARTHROBACTER SP. WITH ALANINE BOUND ARTHROBACTER SP. TRANSFERASE TRANSAMINASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE RANGE AND ENANTIOSELE OF TWO S-SELECTIVE OMEGA- TRANSAMINASES BIOCHEMISTRY V. 55 4422 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PDA J:1000;
D:1000;
H:1000;
A:1000;
K:1000;
L:1000;
F:1000;
E:1000;
C:1000;
B:1000;
I:1000;
G:1000;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
320.236 C11 H17 N2 O7 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5G09 1.9 Å EC: 2.6.1.- THE CRYSTAL STRUCTURE OF A S-SELECTIVE TRANSAMINASE FROM BACILLUS MEGATERIUM BOUND WITH R-ALPHA-METHYLBENZYLAMINE BACILLUS MEGATERIUM TRANSFERASE TRANSAMINASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE RANGE AND ENANTIOSELE OF TWO S-SELECTIVE OMEGA- TRANSAMINASES BIOCHEMISTRY V. 55 4422 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5G2Q - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 5G09 - 6DF C16 H19 N2 O5 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5G2Q - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 5G09 - 6DF C16 H19 N2 O5 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5G2Q - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 5G09 - 6DF C16 H19 N2 O5 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PDA; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 PDA 1 1
2 PDD 1 1
3 PP3 1 1
4 2BK 0.753846 0.966102
5 2BO 0.753846 0.966102
6 TLP 0.753846 0.966102
7 PLS 0.727273 0.918033
8 PPD 0.716418 0.918033
9 C6P 0.716418 0.918033
10 ILP 0.710145 0.934426
11 PY5 0.705882 0.890625
12 IN5 0.703125 0.965517
13 PGU 0.685714 0.888889
14 PDG 0.685714 0.888889
15 7XF 0.685714 0.888889
16 KAM 0.68 0.904762
17 QLP 0.676056 0.835821
18 LPI 0.676056 0.878788
19 PY6 0.666667 0.892308
20 ORX 0.657534 0.875
21 N5F 0.657534 0.875
22 PLG 0.651515 0.918033
23 PE1 0.648649 0.875
24 76U 0.643836 0.846154
25 CBA 0.638889 0.888889
26 PL4 0.631579 0.875
27 P1T 0.623188 0.875
28 IK2 0.614286 0.846154
29 33P 0.614286 0.885246
30 5PA 0.605634 0.875
31 EA5 0.592105 0.848485
32 PLA 0.589041 0.920635
33 AQ3 0.585366 0.861538
34 PMG 0.565789 0.892308
35 HEY 0.558442 0.861538
36 PXP 0.555556 0.813559
37 PSZ 0.551282 0.820895
38 3LM 0.551282 0.863636
39 PMP 0.546875 0.881356
40 PMH 0.540541 0.716216
41 GT1 0.538462 0.758065
42 PXG 0.530864 0.887097
43 RW2 0.530864 0.820895
44 PL2 0.525641 0.753623
45 7TS 0.512821 0.723684
46 DCS 0.506329 0.733333
47 9YM 0.506173 0.80303
48 F0G 0.473684 0.816667
49 PL8 0.470588 0.753425
50 7B9 0.45977 0.785714
51 PLP 2KZ 0.455696 0.854839
52 KOU 0.448718 0.822581
53 PLR 0.446154 0.775862
54 0JO 0.441558 0.738462
55 FEJ 0.439024 0.806452
56 PPG 0.436782 0.818182
57 P0P 0.434783 0.762712
58 RMT 0.431818 0.787879
59 CAN PLP 0.430233 0.794118
60 1D0 0.428571 0.848485
61 PL6 0.426829 0.75
62 PLP 0.426471 0.762712
63 EVM 0.425 0.809524
64 4LM 0.423077 0.777778
65 Z98 0.421687 0.8
66 EPC 0.421053 0.783333
67 AN7 0.421053 0.766667
68 PZP 0.42029 0.766667
69 LCS 0.416667 0.675325
70 FOO 0.415584 0.803279
71 0LD 0.414141 0.635294
72 PUS 0.413793 0.684932
73 FEV 0.4125 0.765625
74 PFM 0.404762 0.793651
75 GBC PLP 0.404494 0.84127
76 GAB PLP 0.404494 0.84127
77 PLP CYS 0.402439 0.857143
78 EQJ 0.4 0.776119
79 5DK 0.4 0.776119
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5G09; Ligand: 6DF; Similar sites found with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 5g09.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1DFO PLG 1.19904
2 3ZFD ANP 1.4245
3 2HHP FLC 1.44928
4 4ZG4 VO4 ADP 1.44928
5 2QPU QPU 1.48148
6 3FRK TQP 1.60858
7 3R75 PYR 1.65631
8 4IY7 KOU 1.76322
9 4IY7 0JO 1.76322
10 4IYO 0JO 1.76322
11 2Z9V PXM 1.78571
12 1B9I PXG 2.06186
13 5W19 9TD 2.35546
14 1PMO PLR 2.36052
15 4ZCC FAD 2.38095
16 4ZCC NAI 2.38095
17 6CD1 PLS 2.41758
18 6CD1 PLG 2.41758
19 2ZBA ZBA 2.61438
20 3ECN IBM 2.66272
21 1CZA G6P 2.69151
22 3VP6 HLD 2.89855
23 1E5F PLP 2.9703
24 5U23 TQP 3.14136
25 1YUM NCN 3.30579
26 5X30 4LM 3.51759
27 5X30 7XF 3.51759
28 5M3Z PY6 3.51759
29 5M3Z NLE 3.51759
30 5X2Z 3LM 3.51759
31 5M3Z PLP 3.51759
32 5TXR PLP 3.51967
33 5E4R 40E 3.51967
34 2FYF PLP 3.76884
35 1M32 PLP 3.82514
36 3DR4 G4M 3.83632
37 3B8X G4M 3.84615
38 6BGC BGC 4.13437
39 3NUB UD0 4.17827
40 2HIM ASN 4.18994
41 3PD6 PMP 4.2394
42 3PDB PMP 4.2394
43 4WXG 2BO 4.34783
44 5W6Y TRP 4.43038
45 2FNU PMP UD1 4.53333
46 4ZAH T5K 4.54545
47 3NKV GNP 4.57143
48 3ZRR PXG 4.6875
49 5GVL GI8 4.75113
50 5GVL PLG 4.75113
51 2X1E X1E 4.7619
52 2CFC KPC 4.8
53 5K8B PDG 4.96278
54 6CZY PMP 4.97238
55 4HVK PMP 4.97382
56 1U26 IHS 5.04451
57 1WDI CIT 5.21739
58 3IT1 TLA 5.55556
59 1CL2 PPG 5.56962
60 5SZH GNP 5.88235
61 2VGD XYP XYP 5.9633
62 1FQK ALF 6.12245
63 3BC1 GNP 6.15385
64 1FNZ A2G 6.32911
65 1GCK ASP PLP 6.75325
66 5OFW 9TW 7.62332
67 4M2K PLP 7.63547
68 1ONI BEZ 7.97101
69 2OCI TYC 8.26772
70 5W70 9YM 8.31461
71 4LNL 2BK 8.40841
72 4LNL 2BO 8.40841
73 4LNL PLG 8.40841
74 6DND PLP 8.51581
75 1K4M CIT 9.38967
76 1O69 X04 9.89848
77 4K2M O1G 9.93228
78 1VJO PLP 10.1781
79 4LHW GNP 10.3448
80 6CBO DOW 10.7062
81 1FC4 AKB PLP 11.2219
82 1ELU CSS 12.0513
83 1ELU PDA 12.0513
84 2VNO GAL GAL FUC 13.3333
85 2WK9 PLG 14.653
86 2WK9 PLP 14.653
87 5YKT PMP 15.6182
88 2XRH NIO 16
89 5JNW 6LJ 16.3522
90 1LFD GNP 17.2414
91 3WGC PLG 18.7683
92 1DJ9 KAM 19.0104
93 1WA5 GTP 19.3182
94 1UGY GLA BGC 20.3008
95 4ZSY RW2 22.3427
96 6CBN OZY 23.0594
97 1LW4 TLP 24.7839
98 1LW4 PLP 24.7839
99 5DDW 5B6 29.6066
100 2YKX AKG 30.9677
101 4AOA IK2 31.9383
102 2CJH AKG 33.1849
103 3FQ8 PMP 33.9578
104 3BS8 PMP 34.7032
105 4ZM4 PLP 35.123
106 4ZM4 P3B 35.123
107 2OAT PFM 36.2187
108 6FYQ PLP 40.5797
109 1MLY ACZ PLP 40.7925
110 3DU4 KAP 41.0714
111 3DXW ICC 42.2566
112 4E3Q PMP 42.4947
113 5KGS 6SR 42.6696
114 4BA5 PXG 43.1373
115 4UOX PLP 43.469
116 4UOX PUT 43.469
117 4UOX PLP PUT 43.469
118 4UHO PLP 44.0171
119 3A8U PLP 44.098
120 4ADC PLP 44.5813
121 1SFF IK2 45.5399
122 4B98 PXG 47.0982
123 5G4J EXT 47.3094
124 5WYF ILP 47.4026
125 1ZC9 PMP 48.7298
Pocket No.: 2; Query (leader) PDB : 5G09; Ligand: 6DF; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 5g09.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3R75 BEZ 1.65631
2 4M3P HCS 2.21675
3 3X1Z GNP 2.39521
4 2FN1 PYR 2.51716
5 4R8L ASP 2.69151
6 5OPJ AHR 3.10559
7 4MIG G3F 3.51967
8 3HPY MCT 4.53074
9 1EP2 ORO 5.36398
10 1YZN GNP 5.94595
11 1GUA GNP 5.98802
12 4IJ6 SEP 7.58294
13 3SBD GNP 8.55615
14 3TNF GNP 12.6437
15 3KYF 5GP 5GP 13.8528
16 1WYV PLP AOA 16.6667
17 3RAB GNP 18.3432
Pocket No.: 3; Query (leader) PDB : 5G09; Ligand: 6DF; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 5g09.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y77 KYN 1.2685
2 3CL5 SIO 1.85676
3 2XMY CDK 2.01342
4 4XWM CBI 2.89855
5 2E7Z MGD 2.89855
6 5A0U CHT 3.10559
7 1KKR 2AS 3.38983
8 1K1Y MAL 3.51967
9 2H3H BGC 4.15335
10 2XDQ MGX 4.55487
11 1IND EOT 4.86726
12 5OCG GNP 5.29101
13 4RT1 C2E 6.25
14 5Z2M GTP 7.38636
15 2C5L GTP 7.69231
16 1GXS BEZ 10.3704
17 4LO2 GAL BGC 10.473
18 2QES ADE 10.728
19 1XS5 MET 12.4481
Pocket No.: 4; Query (leader) PDB : 5G09; Ligand: 6DF; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 5g09.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3P7I P7I 2.80374
2 3LXI CAM 4.038
3 1ONX ASP 4.61538
4 2HJ9 AI2 6.19469
5 1I7Q PYR 6.21762
6 4RL4 PPV 6.60377
7 1V8K ANP 6.8323
8 1I7A PHE 7.20721
9 2D3Y DU 9.58904
10 3LLZ GAL NGA 21.8045
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