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: 22
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 4O8A 2OP 33.4789
4 4O8A FAD 33.4789
5 1TIW TFB 40.1993
6 1TIW FAD 40.1993
7 1TIW FAD 40.1993
8 1TIW TFB 40.1993
9 3HAZ FAD 41.9901
10 3HAZ FAD 41.9901
11 5KF6 TFB 44.0796
12 5KF6 FAD 44.0796
13 5KF6 FAD 44.0796
14 5KF6 FAD 44.0796
15 5KF6 TFB 44.0796
16 5KF6 TFB 44.0796
17 5KF6 TFB 44.0796
18 5KF6 FAD 44.0796
19 4H6Q TFB 49.0385
20 4H6Q FAD 49.0385
21 2G37 FAD 49.8471
22 2G37 FAD 49.8471
Pocket No.: 2; Query (leader) PDB : 4NMC; Ligand: 2OP; Similar sites found with APoc: 22
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 4O8A 2OP 33.4789
4 4O8A FAD 33.4789
5 1TIW FAD 40.1993
6 1TIW TFB 40.1993
7 1TIW TFB 40.1993
8 1TIW FAD 40.1993
9 3HAZ FAD 41.9901
10 3HAZ FAD 41.9901
11 5KF6 FAD 44.0796
12 5KF6 TFB 44.0796
13 5KF6 FAD 44.0796
14 5KF6 TFB 44.0796
15 5KF6 FAD 44.0796
16 5KF6 TFB 44.0796
17 5KF6 TFB 44.0796
18 5KF6 FAD 44.0796
19 4H6Q TFB 49.0385
20 4H6Q FAD 49.0385
21 2G37 FAD 49.8471
22 2G37 FAD 49.8471
Pocket No.: 3; Query (leader) PDB : 4NMC; Ligand: FAD; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4O8A FAD 33.4789
2 4O8A FAD 33.4789
3 1TIW FAD 40.1993
4 1TIW TFB 40.1993
5 1TIW TFB 40.1993
6 1TIW FAD 40.1993
7 3HAZ FAD 41.9901
8 3HAZ FAD 41.9901
9 5KF6 FAD 44.0796
10 5KF6 FAD 44.0796
11 5KF6 TFB 44.0796
12 5KF6 FAD 44.0796
13 5KF6 TFB 44.0796
14 5KF6 FAD 44.0796
15 4H6Q FAD 49.0385
16 2G37 FAD 49.8471
17 2G37 FAD 49.8471
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