Receptor
PDB id Resolution Class Description Source Keywords
4NMF 1.95 Å EC: 1.2.1.88_1.5.1.12 CRYSTAL STRUCTURE OF PROLINE UTILIZATION A (PUTA) FROM GEOBA SULFURREDUCENS PCA INACTIVATED BY N-PROPARGYLGLYCINE AND COW ITH MENADIONE BISULFITE GEOBACTER SULFURREDUCENS FLAVOENZYME ROSSMANN FOLD ALDEHYDE DEHYDROGENASE FLAVIN ADINUCLEOTIDE NICOTINAMIDE ADENINE DINUCLEOTIDE PROLINE CASUBSTRATE CHANNELING BIFUNCTIONAL ENZYME MECHANISM-BASED INACTIVATION OXIDOREDUCTASE
Ref.: STRUCTURES OF THE PUTA PERIPHERAL MEMBRANE FLAVOENZ REVEAL A DYNAMIC SUBSTRATE-CHANNELING TUNNEL AND TH QUINONE-BINDING SITE. PROC.NATL.ACAD.SCI.USA V. 111 3389 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1103;
A:1104;
B:1106;
A:1105;
B:1105;
A:1106;
A:1107;
B:1104;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
P5F A:1101;
B:1101;
Invalid;
Invalid;
none;
none;
submit data
898.664 C32 H40 N10 O17 P2 CC1=C...
2L3 B:1102;
A:1102;
Valid;
Valid;
none;
none;
submit data
254.259 C11 H10 O5 S C[C@]...
2LB B:1103;
Valid;
none;
submit data
254.259 C11 H10 O5 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NMC 1.9 Å EC: 1.2.1.88_1.5.1.12 CRYSTAL STRUCTURE OF OXIDIZED PROLINE UTILIZATION A (PUTA) F GEOBACTER SULFURREDUCENS PCA COMPLEXED WITH ZWITTERGENT 3-1 GEOBACTER SULFURREDUCENS FLAVOENZYME ROSSMANN FOLD ALDEHYDE DEHYDROGENASE FLAVIN ADINUCLEOTIDE NICOTINAMIDE ADENINE DINUCLEOTIDE PROLINE CASUBSTRATE CHANNELING BIFUNCTIONAL ENZYME OXIDOREDUCTASE
Ref.: STRUCTURES OF THE PUTA PERIPHERAL MEMBRANE FLAVOENZ REVEAL A DYNAMIC SUBSTRATE-CHANNELING TUNNEL AND TH QUINONE-BINDING SITE. PROC.NATL.ACAD.SCI.USA V. 111 3389 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NMF - 2L3 C11 H10 O5 S C[C@]1(CC(....
2 4NM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4NMA - TFB C5 H8 O3 C1C[C@H](O....
4 4NMB - 2OP C3 H6 O3 C[C@@H](C(....
5 4NMC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4NMD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NMF - 2L3 C11 H10 O5 S C[C@]1(CC(....
2 4NM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4NMA - TFB C5 H8 O3 C1C[C@H](O....
4 4NMB - 2OP C3 H6 O3 C[C@@H](C(....
5 4NMC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4NMD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NMF - 2L3 C11 H10 O5 S C[C@]1(CC(....
2 4NM9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4NMA - TFB C5 H8 O3 C1C[C@H](O....
4 4NMB - 2OP C3 H6 O3 C[C@@H](C(....
5 4NMC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 4NMD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2L3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2LB 1 1
2 2L3 1 1
Ligand no: 2; Ligand: 2LB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2LB 1 1
2 2L3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NMC; Ligand: FAD; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4O8A FAD 33.4789
2 4O8A 2OP 33.4789
3 1TIW TFB 40.1993
4 1TIW FAD 40.1993
5 3HAZ FAD 41.9901
6 5KF6 FAD 44.0796
7 5KF6 TFB 44.0796
8 4H6Q TFB 49.0385
9 4H6Q FAD 49.0385
10 2G37 FAD 49.8471
Pocket No.: 2; Query (leader) PDB : 4NMC; Ligand: 2OP; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4nmc.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4O8A FAD 33.4789
2 4O8A 2OP 33.4789
3 1TIW TFB 40.1993
4 1TIW FAD 40.1993
5 3HAZ FAD 41.9901
6 5KF6 FAD 44.0796
7 5KF6 TFB 44.0796
8 4H6Q TFB 49.0385
9 4H6Q FAD 49.0385
10 2G37 FAD 49.8471
Pocket No.: 3; Query (leader) PDB : 4NMC; Ligand: FAD; 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: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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