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Receptor
PDB id Resolution Class Description Source Keywords
4ZTC 2 Å EC: 2.-.-.- PGLE AMINOTRANSFERASE IN COMPLEX WITH EXTERNAL ALDIMINE, MUT CAMPYLOBACTER JEJUNI AMINOTRANSFERASE N-N-prime -DIACETYLBACILLOSAMINE N-GLYCOSYLATIOPYRIDOXYL 5-prime -PHOSPHATE TRANSFERASE
Ref.: STRUCTURE OF THE EXTERNAL ALDIMINE FORM OF PGLE, AN AMINOTRANSFERASE REQUIRED FOR N,N'-DIACETYLBACILLOS BIOSYNTHESIS. PROTEIN SCI. V. 24 1609 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4RA A:401;
Valid;
none;
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819.496 C25 H36 N5 O20 P3 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O69 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A PLP-DEPENDENT ENZYME CAMPYLOBACTER JEJUNI STRUCTURAL GENOMICS UNKNOWN FUNCTION
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 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 237 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4RA; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 4RA 1 1
2 UD0 0.792593 0.987013
3 F5G 0.615385 0.894737
4 UD4 0.603053 0.883117
5 F5P 0.603053 0.883117
6 UD1 0.584615 0.87013
7 UD2 0.584615 0.87013
8 HP7 0.575758 0.881579
9 UD7 0.552239 0.894737
10 UDZ 0.550725 0.829268
11 T4K 0.549669 0.926829
12 T5K 0.549669 0.926829
13 MJZ 0.548148 0.858974
14 2QR 0.532895 0.890244
15 EPZ 0.531915 0.883117
16 EPU 0.528169 0.848101
17 EEB 0.528169 0.871795
18 7SG 0.512987 0.914634
19 TQP 0.512987 0.914634
20 PMP UD1 0.506329 0.878049
21 U21 0.5 0.790698
22 U20 0.5 0.790698
23 UMA 0.5 0.883117
24 UGB 0.496241 0.868421
25 UGA 0.496241 0.868421
26 UFG 0.492424 0.814815
27 GDU 0.492308 0.857143
28 GUD 0.492308 0.857143
29 UPG 0.492308 0.857143
30 UFM 0.492308 0.857143
31 HWU 0.478873 0.825
32 12V 0.478873 0.825
33 USQ 0.474074 0.758621
34 U22 0.471338 0.772727
35 UAD 0.470149 0.857143
36 UDX 0.470149 0.857143
37 UPF 0.470149 0.814815
38 U2F 0.470149 0.814815
39 UAG 0.469512 0.839506
40 UDM 0.467626 0.835443
41 G3N 0.459854 0.835443
42 UML 0.454023 0.790698
43 UTP 0.452381 0.855263
44 UDP 0.451613 0.855263
45 IUG 0.442177 0.811765
46 UNP 0.44186 0.833333
47 O1G 0.43609 0.776316
48 UDH 0.42963 0.752941
49 URM 0.426471 0.822785
50 660 0.426471 0.822785
51 3UC 0.425532 0.814815
52 U5P 0.414634 0.842105
53 U 0.414634 0.842105
54 UPU 0.413534 0.831169
55 UPP 0.408759 0.881579
56 2KH 0.40458 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 1o69.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 2R5E QLP 1.01523
2 2R5C C6P 1.01523
3 1FC4 AKB PLP 1.26904
4 6I6R H62 1.52284
5 2CJH AKG 1.77665
6 4RKC PMP 1.77665
7 1GCK ASP PLP 1.81818
8 3ZRR PXG 1.82292
9 1DJ9 KAM 1.82292
10 3CQ5 PMP 1.89702
11 6DND PLP 2.03046
12 1ZC9 PMP 2.03046
13 4FL0 PLP 2.03046
14 2HOX P1T 2.03046
15 1MLY ACZ PLP 2.03046
16 1TOI HCI 2.03046
17 5XQL C2E 2.06186
18 4ZSY RW2 2.28426
19 5IWQ PLP 2.53807
20 6CD1 PLS 2.53807
21 6CD1 PLG 2.53807
22 4HVK PMP 2.6178
23 5YKT PMP 2.79188
24 1U08 PLP 2.84974
25 3WGC PLG 2.93255
26 1U26 IHS 2.96736
27 3PDB PMP 3.04569
28 3PD6 PMP 3.04569
29 4H4D 10E 3.09598
30 6FYQ PLP 3.29949
31 1AJS PLA 3.29949
32 1JS3 PLP 142 3.5533
33 1GEX PLP HSA 3.65169
34 5M3Z PLP 3.80711
35 5M3Z PY6 3.80711
36 4IY7 KOU 3.80711
37 4IYO 0JO 3.80711
38 4IY7 0JO 3.80711
39 5M3Z NLE 3.80711
40 2OAT PFM 3.87244
41 2FYF PLP 4.06091
42 1LC8 33P 4.12088
43 4UOX PLP 4.31472
44 4UOX PUT 4.31472
45 5G4J EXT 4.31472
46 4UOX PLP PUT 4.31472
47 1M7Y PPG 4.31472
48 3EI9 PL6 4.31472
49 1LW4 PLP 4.32277
50 1LW4 TLP 4.32277
51 4LNL PLG 4.5045
52 4LNL 2BO 4.5045
53 4LNL 2BK 4.5045
54 3BS8 PMP 4.56853
55 1DFO PLG 4.56853
56 4I9B 1KA 4.56853
57 4WXG 2BO 4.56853
58 1SFF IK2 4.82234
59 5X30 7XF 4.82234
60 5X30 4LM 4.82234
61 3AJM 4IP 5.16432
62 4BA5 PXG 5.32995
63 5DDW 5B6 5.58376
64 5WYF ILP 5.58376
65 1E5F PLP 5.69307
66 1M32 PLP 5.7377
67 4R5Z PMP 5.99455
68 1UU1 PMP HSA 6.26866
69 2R2N PMP 6.34518
70 6C3C EJ1 6.85279
71 2P1E LAC 7.3955
72 1PMO PLR 7.61421
73 3KP6 SAL 7.94702
74 6C92 EQJ 7.97872
75 6C8T EQJ 7.97872
76 1K4M CIT 7.98122
77 3VP6 HLD 8.37563
78 1DTL BEP 8.69565
79 5TSU CYS 8.88325
80 5V8E CIT 9.06149
81 1ELU PDA 9.48718
82 1ELU CSS 9.48718
83 5G09 6DF 9.89848
84 1WYV PLP AOA 9.91561
85 3A8U PLP 10.0223
86 3L6C MLI 10.1523
87 6CZY PMP 10.221
88 5X2N ALA 10.6667
89 5VEQ PMP 11.6751
90 1TE2 PGA 11.9469
91 4JE5 PLP 12.1827
92 4JE5 PMP 12.1827
93 1GDE GLU PLP 13.1105
94 4RJD TFP 13.6364
95 4ADC PLP 13.9594
96 2ZC0 PMP 14.2132
97 1AQU EST 14.4781
98 4AZJ SEP PLP 14.7222
99 1VJO PLP 15.5216
100 4B98 PXG 15.9898
101 2Z9V PXM 16.5816
102 4UHO PLP 17.7665
103 3FQ8 PMP 19.2893
104 5TXR PLP 24.8731
105 5W70 9YM 29.4416
106 4K2M O1G 29.9492
107 5K8B PDG 31.7259
108 1B9I PXG 32.9897
109 4ZAH T5K 34.7716
110 5W71 PLP 36.2944
111 5W71 9YM 36.2944
112 3B8X G4M 41.0256
113 2PO3 T4K 42.3858
114 6EWR PMP 47.2081
Pocket No.: 2; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1o69.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 6CI9 F3V 2.3166
2 3ITJ CIT 2.66272
3 2HHP FLC 4.06091
4 1ONI BEZ 4.34783
5 4WOE 3S5 5.32995
6 1RV0 NDG 7.92683
7 1PIE GLA 9.39086
8 3QIN P1Y 28.6667
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