Receptor
PDB id Resolution Class Description Source Keywords
4NMF 1.95 Å EC: 1.5.99.8 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: 1.5.99.8 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 5 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 4 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 3 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 (2D)
Ligand no: 1; Ligand: 2L3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2L3 1 1
2 2LB 1 1
Ligand no: 2; Ligand: 2LB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2L3 1 1
2 2LB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2L3; Similar ligands found: 48
No: Ligand Similarity coefficient
1 2C2 0.9163
2 BNX 0.8994
3 GDL 0.8960
4 46M 0.8952
5 TRP 0.8936
6 0JD 0.8924
7 CEG 0.8923
8 ZZZ 0.8894
9 IOP 0.8869
10 S8A 0.8842
11 LTM 0.8835
12 15N 0.8827
13 NAG 0.8823
14 LOG 0.8796
15 JVN 0.8791
16 CHQ 0.8789
17 9BF 0.8783
18 OA3 0.8778
19 BCU 0.8771
20 IBM 0.8768
21 ALN 0.8763
22 CIP 0.8755
23 JJQ 0.8742
24 HA5 0.8739
25 PMP 0.8724
26 9FQ 0.8713
27 NHG 0.8710
28 GF1 0.8708
29 PLP 0.8704
30 F34 0.8698
31 GRX 0.8691
32 RGY 0.8680
33 OIA 0.8653
34 DTR 0.8638
35 61M 0.8630
36 NGA 0.8629
37 MAG 0.8627
38 JF1 0.8624
39 4V6 0.8623
40 4OG 0.8615
41 NZ9 0.8600
42 BEU 0.8598
43 JF4 0.8587
44 CTS 0.8580
45 FA6 0.8579
46 9PY 0.8551
47 3G3 0.8524
48 9R5 0.8516
Ligand no: 2; Ligand: 2LB; Similar ligands found: 48
No: Ligand Similarity coefficient
1 X04 0.9029
2 I59 0.9015
3 GDL 0.8976
4 GRX 0.8907
5 IOS 0.8904
6 LTM 0.8901
7 NAG 0.8893
8 M3Q 0.8866
9 2K8 0.8865
10 15N 0.8853
11 2C2 0.8845
12 DTR 0.8810
13 LOG 0.8803
14 QMS 0.8796
15 57O 0.8794
16 B52 0.8791
17 OA3 0.8789
18 46M 0.8786
19 IBM 0.8784
20 PLP 0.8783
21 S8A 0.8773
22 30G 0.8770
23 NDG 0.8766
24 0JD 0.8761
25 TRP 0.8756
26 JVN 0.8732
27 7CT 0.8720
28 CIP 0.8718
29 0J4 0.8713
30 QMR 0.8704
31 B62 0.8696
32 RGY 0.8688
33 SDF 0.8671
34 CEG 0.8670
35 ZON 0.8667
36 SNG 0.8645
37 NGA 0.8639
38 GTV 0.8633
39 CFA 0.8628
40 DDU 0.8624
41 F34 0.8620
42 HHT 0.8615
43 B86 0.8611
44 DY5 0.8595
45 YKG 0.8585
46 61O 0.8568
47 1SS 0.8559
48 2TU 0.8520
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: 8
This union binding pocket(no: 1) in the query (biounit: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAZ FAD 41.9901
2 3HAZ FAD 41.9901
3 6UFP FDA T2C 44.0796
4 6UFP FDA T2C 44.0796
5 6X99 FAD 44.0796
6 6X99 FAD 44.0796
7 6X99 FAD 44.0796
8 6X99 FAD 44.0796
Pocket No.: 2; Query (leader) PDB : 4NMC; Ligand: 2OP; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4nmc.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAZ FAD 41.9901
2 3HAZ FAD 41.9901
3 6UFP FDA T2C 44.0796
4 6UFP FDA T2C 44.0796
5 6X99 FAD 44.0796
6 6X99 FAD 44.0796
7 6X99 FAD 44.0796
8 6X99 FAD 44.0796
Pocket No.: 3; Query (leader) PDB : 4NMC; Ligand: FAD; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4nmc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAZ FAD 41.9901
2 3HAZ FAD 41.9901
3 6X99 FAD 44.0796
4 6X99 FAD 44.0796
5 6X99 FAD 44.0796
6 6UFP FDA T2C 44.0796
7 6UFP FDA T2C 44.0796
8 6X99 FAD 44.0796
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