Receptor
PDB id Resolution Class Description Source Keywords
2VD9 2.1 Å EC: 5.1.1.1 THE CRYSTAL STRUCTURE OF ALANINE RACEMASE FROM BACILLUS ANTHRACIS (BA0252) WITH BOUND L-ALA-P BACILLUS ANTHRACIS PYRIDOXAL 5-prime -PHOSPHATE PEPTIDOGLYCAN SYNTHESIS PLP OPPF L-ALANINE ISOMERASE D-ALANINE PYRIDOXAL PHOSPHATE STRUCTURAL GENOMICS ALANINE RACEMASE SPORE GERMINATION OXFORD PROTEIN PRODUCTION FACILITY STRUCTURAL PROTEOMICS IN EUROPE (SPINE)
Ref.: STRUCTURES OF AN ALANINE RACEMASE FROM BACILLUS ANTHRACIS (BA0252) IN THE PRESENCE AND ABSENCE OF (R)-1-AMINOETHYLPHOSPHONIC ACID (L-ALA-P). ACTA CRYSTALLOGR.,SECT.F V. 64 327 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1392;
A:1393;
B:1391;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EPC A:1395;
B:1393;
Valid;
Valid;
none;
none;
submit data
354.19 C10 H16 N2 O8 P2 Cc1c(...
IN5 A:1394;
B:1392;
Valid;
Valid;
none;
none;
submit data
356.206 C10 H18 N2 O8 P2 Cc1c(...
MG A:1390;
A:1391;
B:1390;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VD9 2.1 Å EC: 5.1.1.1 THE CRYSTAL STRUCTURE OF ALANINE RACEMASE FROM BACILLUS ANTHRACIS (BA0252) WITH BOUND L-ALA-P BACILLUS ANTHRACIS PYRIDOXAL 5-prime -PHOSPHATE PEPTIDOGLYCAN SYNTHESIS PLP OPPF L-ALANINE ISOMERASE D-ALANINE PYRIDOXAL PHOSPHATE STRUCTURAL GENOMICS ALANINE RACEMASE SPORE GERMINATION OXFORD PROTEIN PRODUCTION FACILITY STRUCTURAL PROTEOMICS IN EUROPE (SPINE)
Ref.: STRUCTURES OF AN ALANINE RACEMASE FROM BACILLUS ANTHRACIS (BA0252) IN THE PRESENCE AND ABSENCE OF (R)-1-AMINOETHYLPHOSPHONIC ACID (L-ALA-P). ACTA CRYSTALLOGR.,SECT.F V. 64 327 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2VD9 - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
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 2VD9 - EPC C10 H16 N2 O8 P2 Cc1c(c(c(c....
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: EPC; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 EPC 1 1
2 F0G 0.714286 0.960784
3 KOU 0.676923 0.857143
4 6DF 0.661765 0.941176
5 FEJ 0.652174 0.907407
6 PL6 0.637681 0.872727
7 EXT 0.615385 0.888889
8 PL5 0.608108 0.827586
9 P70 0.608108 0.888889
10 PLP 0.603448 0.862745
11 4LM 0.597015 0.907407
12 0JO 0.597015 0.857143
13 PZP 0.59322 0.901961
14 MPM 0.588235 0.942308
15 PUS 0.586667 0.727273
16 EQJ 0.584416 0.774194
17 5DK 0.584416 0.774194
18 FEV 0.57971 0.890909
19 EVM 0.571429 0.842105
20 P3D 0.571429 0.783333
21 HCP 0.571429 0.857143
22 Z98 0.561644 0.8
23 PLT 0.554217 0.813559
24 AN7 0.529412 0.830189
25 LLP 0.525641 0.786885
26 PLP 999 0.52 0.818182
27 FOO 0.5 0.87037
28 P89 0.493827 0.790323
29 MET PLP 0.493671 0.75
30 O1G 0.481928 0.8
31 PLP PHE 0.481928 0.785714
32 PLR 0.47541 0.88
33 PLP PUT 0.473684 0.75
34 PFM 0.461538 0.793103
35 P0P 0.461538 0.826923
36 IN5 0.458333 0.810345
37 PLP MYB 0.453488 0.686567
38 PXP 0.446154 0.781818
39 PLP PVH 0.443182 0.734375
40 PMP 0.439394 0.789474
41 GT1 0.432836 0.785714
42 PP3 0.421053 0.783333
43 PDD 0.421053 0.783333
44 PDA 0.421053 0.783333
45 PLS 0.410256 0.741935
46 TLP 0.410256 0.783333
47 2BO 0.410256 0.783333
48 2BK 0.410256 0.783333
49 C6P 0.405063 0.741935
Ligand no: 2; Ligand: IN5; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 IN5 1 1
2 PDA 0.703125 0.965517
3 PP3 0.703125 0.965517
4 PDD 0.703125 0.965517
5 TLP 0.681818 0.932203
6 2BO 0.681818 0.932203
7 2BK 0.681818 0.932203
8 C6P 0.671642 0.885246
9 PLS 0.656716 0.885246
10 PPD 0.647059 0.885246
11 ILP 0.642857 0.901639
12 PY5 0.637681 0.859375
13 PLG 0.630769 0.885246
14 PDG 0.619718 0.857143
15 PGU 0.619718 0.857143
16 7XF 0.619718 0.857143
17 33P 0.617647 0.915254
18 LPI 0.611111 0.848485
19 QLP 0.611111 0.80597
20 P1T 0.602941 0.84375
21 76U 0.60274 0.815385
22 PY6 0.60274 0.861538
23 ORX 0.594595 0.84375
24 N5F 0.594595 0.84375
25 PE1 0.586667 0.84375
26 5PA 0.585714 0.84375
27 PXP 0.583333 0.842105
28 KAM 0.576923 0.873016
29 PMP 0.57377 0.912281
30 PL4 0.571429 0.84375
31 IK2 0.571429 0.815385
32 GT1 0.564516 0.783333
33 PMH 0.56338 0.736111
34 CBA 0.554054 0.857143
35 PLA 0.547945 0.888889
36 DCS 0.546667 0.72973
37 7TS 0.533333 0.72
38 EA5 0.532468 0.818182
39 AQ3 0.53012 0.830769
40 PL2 0.526316 0.776119
41 PMG 0.526316 0.861538
42 HEY 0.519481 0.830769
43 3LM 0.512821 0.833333
44 PSZ 0.512821 0.791045
45 9YM 0.506329 0.828125
46 RW2 0.493827 0.791045
47 PXG 0.493827 0.854839
48 PL8 0.487805 0.75
49 7B9 0.47619 0.782609
50 PLP 0.46875 0.758621
51 PLR 0.467742 0.803571
52 EPC 0.458333 0.810345
53 P0P 0.454545 0.758621
54 PZP 0.439394 0.793103
55 PLP 2KZ 0.435897 0.822581
56 LCS 0.432099 0.671053
57 CAN PLP 0.428571 0.764706
58 F0G 0.415584 0.783333
59 0LD 0.412371 0.630952
60 0JO 0.402597 0.707692
61 PPG 0.402299 0.787879
62 PLP CYS 0.4 0.825397
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VD9; Ligand: IN5; 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: 2vd9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VD9; Ligand: IN5; 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: 2vd9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2VD9; Ligand: EPC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2vd9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2VD9; Ligand: EPC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2vd9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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