-->
Receptor
PDB id Resolution Class Description Source Keywords
3E5P 2.5 Å EC: 5.1.1.1 CRYSTAL STRUCTURE OF ALANINE RACEMASE FROM E.FAECALIS ENTEROCOCCUS FAECALIS ALR ALANINE RACEMASE PLP SCP ISOMERASE PYRIDOXAL PHOSPH
Ref.: STRUCTURAL INSIGHTS INTO THE ALANINE RACEMASE FROM ENTEROCOCCUS FAECALIS. BIOCHIM.BIOPHYS.ACTA V.1794 1030 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE C:401;
Invalid;
none;
submit data
414.488 C18 H38 O10 C(COC...
EPE A:430;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
PLP A:390;
B:390;
C:390;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
PPI A:400;
B:400;
C:400;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
74.079 C3 H6 O2 CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E5P 2.5 Å EC: 5.1.1.1 CRYSTAL STRUCTURE OF ALANINE RACEMASE FROM E.FAECALIS ENTEROCOCCUS FAECALIS ALR ALANINE RACEMASE PLP SCP ISOMERASE PYRIDOXAL PHOSPH
Ref.: STRUCTURAL INSIGHTS INTO THE ALANINE RACEMASE FROM ENTEROCOCCUS FAECALIS. BIOCHIM.BIOPHYS.ACTA V.1794 1030 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3E5P - PPI C3 H6 O2 CCC(=O)O
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3E5P - PPI C3 H6 O2 CCC(=O)O
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1BD0 - IN5 C10 H18 N2 O8 P2 Cc1c(c(c(c....
2 1XQK - PMH C11 H14 N3 O7 P Cc1c(c(c(c....
3 1XQL - PLP C8 H10 N O6 P Cc1c(c(c(c....
4 1FTX - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
5 2SFP Ki = 20 mM PPI C3 H6 O2 CCC(=O)O
6 1L6G - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
7 1NIU Ki = 0.08 uM DCS C11 H16 N3 O7 P Cc1c(c(c(c....
8 1L6F - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
9 2VD9 - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
10 3E5P - PPI C3 H6 O2 CCC(=O)O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PPI 1 1
2 BUA 0.5625 0.785714
3 2KT 0.5625 0.625
4 SMB 0.5 0.642857
5 LEA 0.473684 0.647059
6 AAE 0.470588 0.625
7 R3W 0.466667 0.642857
8 BXA 0.466667 0.642857
9 FAH 0.466667 0.642857
10 ACY 0.461538 0.636364
11 IVA 0.444444 0.714286
12 39J 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3e5p.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3e5p.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: 89
This union binding pocket(no: 3) in the query (biounit: 3e5p.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 6MJF SAH 1.34771
2 2GTE VA 1.6129
3 4HMT NNV 1.77778
4 4HMT FMN 1.77778
5 4H6Q FAD 1.92308
6 6FYL 3NG 1.92837
7 5V49 8WA 2.15633
8 1G79 PLP 2.29358
9 3H4V DVP 2.43056
10 3H4V NAP 2.43056
11 4H3Q ANP 2.48619
12 2RGO FAD 2.69542
13 5NUE NAD 2.71084
14 5NUF NAD 2.71084
15 1NML CIT 2.76074
16 5EYW PGA 2.81124
17 6FYV 3NG 2.96736
18 5K0S 0OU 3.2345
19 2FZW NAD 3.2345
20 1UWK URO 3.2345
21 1UWK NAD 3.2345
22 6FDF SAH 3.29341
23 5LGD PLM 3.35196
24 3OQJ 3CX 3.50195
25 6EGU 43Y 3.50404
26 4XRZ SI6 3.50404
27 2BTM PGA 3.57143
28 3O5N BR0 3.57143
29 5X8I SQZ 3.75723
30 6G33 5ID 3.83481
31 1RP0 AHZ 3.87324
32 4E13 NAD 3.88693
33 1X6V ADP 4.04313
34 2EFJ SAH 4.04313
35 3BOF HCS 4.04313
36 1JQ3 AAT 4.05405
37 3A2Y TS5 4.06091
38 1TKK ALA GLU 4.09836
39 4OM8 NAD 4.20712
40 4DA6 GA2 4.34783
41 3F8K COA 4.375
42 5F7J ADE 4.375
43 1EIX BMQ 4.4898
44 2XXP DSL 4.58221
45 1ODJ GMP 4.68085
46 3W6X HZP 4.80349
47 2C6Q IMP 4.8433
48 2C6Q NDP 4.8433
49 2I7C AAT 4.947
50 2PT9 S4M 4.98442
51 2PT9 2MH 4.98442
52 1Z34 2FD 5.10638
53 4Z0G 5GP 5.39084
54 4Z87 5GP 5.39084
55 3QXV MTX 5.55556
56 2X61 NGA GAL SIA 5.81395
57 1NE7 16G 5.88235
58 2ZZV LAC 6.09418
59 1QX4 FAD 6.20438
60 3OKI OKI 6.43777
61 4OKD GLC GLC GLC 6.73854
62 1HSK FAD 7.05521
63 4POO SAM 8
64 4E5N NAD 8.18182
65 2QRD ATP 8.24742
66 2XN5 FUN 8.85714
67 6APV 3L4 9.25926
68 1LYX PGA 9.67742
69 2QHS OCA 9.70464
70 3P9Y N7P THR SEP PRO SER TYR SET 10.101
71 4JAL SAH 10.1796
72 1MXI SAH 10.625
73 4Y8D 49J 10.8824
74 2Z6C FMN 11.6279
75 4FZV SAM 11.7155
76 3MEH THP 11.8881
77 2QHV OC9 11.9048
78 5ZW3 SAH 12
79 4YFY 1YJ 12.9921
80 3U3Z SEP GLN GLU PTR 14.0704
81 1LSS NAD 16.4286
82 2PEZ DAT 18.4358
83 4QAR ADE 18.9055
84 1O94 AMP 20.2156
85 2NU8 COA 20.4861
86 3IE3 GSH 21.0526
87 3IE3 N11 21.0526
88 5MT9 ARG 23.3333
89 5MT9 SRO 23.3333
Pocket No.: 4; Query (leader) PDB : 3E5P; Ligand: PPI; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3e5p.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 3GUZ PAF 3.40909
APoc FAQ
Feedback