Receptor
PDB id Resolution Class Description Source Keywords
3LNT 2.1 Å EC: 5.4.2.1 CRYSTAL STRUCTURE OF PHOSPHOGLYCEROMUTASE FROM BURKHOLDERIA PSEUDOMALLEI 1710B WITH BOUND MALONIC ACID BURKHOLDERIA PSEUDOMALLEI MUTASE PHOSPHOGLYCERYLMUTASE SEATTLE STRUCTURAL GENOMICS CINFECTIOUS DISEASE SSGCID GLYCOLYSIS ISOMERASE
Ref.: AN ENSEMBLE OF STRUCTURES OF BURKHOLDERIA PSEUDOMAL 2,3-BISPHOSPHOGLYCERATE-DEPENDENT PHOSPHOGLYCERATE ACTA CRYSTALLOGR.,SECT.F V. 67 1044 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:251;
B:250;
B:251;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MLI A:990;
B:990;
Valid;
Valid;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NA A:250;
Invalid;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GP3 1.5 Å EC: 5.4.2.1 CRYSTAL STRUCTURE OF PHOSPHOGLYCEROMUTASE FROM BURKHOLDERIA PSEUDOMALLEI WITH 2-PHOSPHOSERINE BURKHOLDERIA PSEUDOMALLEI PHOSPHOGLYCEROMUTASE DECODE SBRI NIAID UWPPG GLYCOLYSISISOMERASE STRUCTURAL GENOMICS SEATTLE STRUCTURAL GENOMICSFOR INFECTIOUS DISEASE SSGCID
Ref.: AN ENSEMBLE OF STRUCTURES OF BURKHOLDERIA PSEUDOMAL 2,3-BISPHOSPHOGLYCERATE-DEPENDENT PHOSPHOGLYCERATE ACTA CRYSTALLOGR.,SECT.F V. 67 1044 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3GP3 - SEP C3 H8 N O6 P C([C@@H](C....
2 3LNT - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3GP3 - SEP C3 H8 N O6 P C([C@@H](C....
2 3LNT - MLI C3 H2 O4 C(C(=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 2 families.
1 2HHJ - DG2 C3 H8 O10 P2 C([C@H](C(....
2 2F90 - ALF 3PG n/a n/a
3 2A9J - 3PG C3 H7 O7 P C([C@H](C(....
4 2H4X - 3PG C3 H7 O7 P C([C@H](C(....
5 2H4Z - DG2 C3 H8 O10 P2 C([C@H](C(....
6 2H52 - 3PG C3 H7 O7 P C([C@H](C(....
7 3GP3 - SEP C3 H8 N O6 P C([C@@H](C....
8 3LNT - MLI C3 H2 O4 C(C(=O)[O-....
9 1QHF - 3PG C3 H7 O7 P C([C@H](C(....
10 1BQ4 Ki = 6 uM BHC C12 H6 O12 c1(c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GP3; Ligand: SEP; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 3gp3.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WBV SIA 0.01289 0.40884 1.5873
2 5W8V 9YP 0.01009 0.42288 2.32558
3 5EPO NAP 0.03362 0.40403 2.72374
4 3K87 FAD 0.02174 0.41627 3.24324
5 5CDH TLA 0.01602 0.40991 3.89105
6 4QMN DB8 0.02613 0.41424 4.66926
7 1KQP ADJ 0.04796 0.40902 5.05837
8 3FIU POP 0.01164 0.40546 8.43373
9 3OI7 OI7 0.0003075 0.48369 9.33852
10 3LL4 2FP 0.001048 0.45255 10.1167
11 4Q9N NAI 0.02746 0.4098 12.8405
12 2BIF F6P 0.0005143 0.46735 26.4591
13 4IJ6 SEP 0.00000004505 0.59736 29.8578
14 5HR5 F6P 0.0001064 0.50317 30.7393
15 1TIP F6P 0.00006074 0.52831 39.267
Pocket No.: 2; Query (leader) PDB : 3GP3; Ligand: SEP; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 3gp3.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ACC 5GP 0.01306 0.4048 3.31492
2 4PYW ACE THR THR ALA ILE NH2 0.0356 0.40012 6.22568
3 2V3V MGD 0.03237 0.44021 7.393
4 3Q9T FAY 0.03949 0.41357 10.8949
5 4G4S LDZ 0.02324 0.40157 15.4506
6 1F2U ATP 0.03983 0.40064 17.4497
Pocket No.: 3; Query (leader) PDB : 3GP3; Ligand: SEP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3gp3.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3GP3; Ligand: SEP; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 3gp3.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NZW BOC TY5 ALA RE0 ABN 0.02158 0.41159 14.0078
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