Receptor
PDB id Resolution Class Description Source Keywords
4HMT 1.42 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PHZG FROM PSEUDOMONAS FLUORESCENS 2-79 WITH HEXAHYDROPHENAZINE-1,6-DICARBOXYLIC ACID PSEUDOMONAS FLUORESCENS PHENAZINE BIOSYNTHESIS TRAPPING INTERMEDIATE OXIDOREDUCTA
Ref.: TRAPPED INTERMEDIATES IN CRYSTALS OF THE FMN-DEPEND OXIDASE PHZG PROVIDE INSIGHT INTO THE FINAL STEPS O PHENAZINE BIOSYNTHESIS ACTA CRYSTALLOGR.,SECT.D V. 69 1403 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NNV A:302;
B:302;
Valid;
Valid;
none;
none;
submit data
274.272 C14 H14 N2 O4 C1C=C...
SO4 A:305;
A:304;
B:303;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FMN B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HMT 1.42 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PHZG FROM PSEUDOMONAS FLUORESCENS 2-79 WITH HEXAHYDROPHENAZINE-1,6-DICARBOXYLIC ACID PSEUDOMONAS FLUORESCENS PHENAZINE BIOSYNTHESIS TRAPPING INTERMEDIATE OXIDOREDUCTA
Ref.: TRAPPED INTERMEDIATES IN CRYSTALS OF THE FMN-DEPEND OXIDASE PHZG PROVIDE INSIGHT INTO THE FINAL STEPS O PHENAZINE BIOSYNTHESIS ACTA CRYSTALLOGR.,SECT.D V. 69 1403 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4HMS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HMV - WUB C13 H12 N2 O2 c1ccc2c(c1....
3 4HMU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1TY9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 4HMT - FMN C17 H21 N4 O9 P 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 247 families.
1 4HMS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HMV - WUB C13 H12 N2 O2 c1ccc2c(c1....
3 4HMU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1TY9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 4HMT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1T9M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4HMS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HMV - WUB C13 H12 N2 O2 c1ccc2c(c1....
3 4HMU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1TY9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 4HMT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1T9M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 4HMX - WUB C13 H12 N2 O2 c1ccc2c(c1....
8 4HMW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NNV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NNV 1 1
2 WUB 0.43662 0.75
Ligand no: 2; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HMT; Ligand: NNV; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 4hmt.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CHT TSA 0.01159 0.4288 None
2 4DFU KAN 0.02355 0.40836 None
3 2GMK AMP 0.002992 0.40088 None
4 2Q4X HMH 0.01894 0.41914 0.904977
5 1F20 FAD 0.006188 0.41075 1.77778
6 3CL5 SIO 0.01198 0.43307 2.22222
7 4RL4 PPV 0.02581 0.41079 2.35849
8 3VO1 FAD 0.004504 0.42769 2.66667
9 4B4D FAD 0.005557 0.40956 2.66667
10 2RC5 FAD 0.0106 0.4005 2.66667
11 1EJE FMN 0.007906 0.40932 3.125
12 1ITU CIL 0.02357 0.40834 3.55556
13 1KRH FAD 0.01072 0.40028 3.55556
14 4YBN FAD 0.0009335 0.41646 3.57143
15 3A3B FMN 0.03042 0.4026 3.68421
16 2PFY PCA 0.03159 0.40563 4
17 1Y2W NAG 0.03761 0.40153 4.22535
18 1V9T SIN ALA PRO ALA NIT 0.01859 0.41797 4.81928
19 4KTP BGC 0.006239 0.44437 4.88889
20 5HCF BGC 0.02062 0.41068 4.88889
21 4JH6 FCN 0.02854 0.40404 5.07246
22 2OFD NGA 0.01731 0.41795 8.4507
23 2OFE NAG 0.02671 0.4078 8.4507
24 4Z2S NDG 0.03283 0.40271 8.4507
25 4Z2S NAG 0.03283 0.40271 8.4507
26 1SM4 FAD 0.005426 0.42392 10.8108
27 2QTZ FAD 0.01169 0.40495 12
28 4ONT SIA GAL BGC 0.02431 0.40923 13.9535
29 3QDV NDG 0.01831 0.41649 13.986
30 3QDY CBS 0.02769 0.41172 13.986
31 3QDW NDG 0.0255 0.41031 13.986
32 2PCU ASP 0.02988 0.40301 14.2222
33 1EWY FAD 0.004244 0.43294 14.2857
34 3WBG 2AN 0.01434 0.4042 19.6078
35 5HZ9 5M8 0.008023 0.41599 22.2222
36 3HY8 FMN 0.000002903 0.53344 44.8889
37 3HY8 PLP 0.000004184 0.522 44.8889
38 1G79 FMN 0.0000005399 0.50191 47.7064
39 1G79 PLP 0.0000004322 0.48552 47.7064
Pocket No.: 2; Query (leader) PDB : 4HMT; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4hmt.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HMT; Ligand: FMN; Similar sites found: 39
This union binding pocket(no: 3) in the query (biounit: 4hmt.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CHT TSA 0.01089 0.4288 None
2 1P0Z FLC 0.03139 0.40457 None
3 4DFU KAN 0.03079 0.40101 None
4 2GMK AMP 0.002849 0.40088 None
5 2Q4X HMH 0.0179 0.41914 0.904977
6 1F20 FAD 0.005726 0.41075 1.77778
7 3CL5 SIO 0.01132 0.43307 2.22222
8 4RL4 PPV 0.0245 0.41079 2.35849
9 3VO1 FAD 0.001915 0.44782 2.66667
10 3K8D KDO 0.03613 0.40133 2.66667
11 2RC5 FAD 0.009836 0.4005 2.66667
12 1EJE FMN 0.007336 0.40932 3.125
13 1ITU CIL 0.02219 0.40834 3.55556
14 1KRH FAD 0.00995 0.40028 3.55556
15 4YBN FAD 0.000766 0.41646 3.57143
16 3A3B FMN 0.03024 0.40142 3.68421
17 1Y2W NAG 0.03565 0.40153 4.22535
18 4KTP BGC 0.005859 0.44437 4.88889
19 5HCF BGC 0.02096 0.41361 4.88889
20 2ZFZ ARG 0.04598 0.40355 5.06329
21 4JH6 FCN 0.0269 0.40404 5.07246
22 4D4U FUC NDG GAL FUC 0.01874 0.41864 5.33333
23 2OFD NGA 0.01635 0.41795 8.4507
24 2OFE NAG 0.02528 0.4078 8.4507
25 4Z2S NAG 0.03111 0.40271 8.4507
26 4Z2S NDG 0.03111 0.40271 8.4507
27 1SM4 FAD 0.005042 0.42392 10.8108
28 1MAI I3P 0.0376 0.4008 11.4504
29 2QTZ FAD 0.01232 0.40249 12
30 4ONT SIA GAL BGC 0.023 0.40923 13.9535
31 3QDV NDG 0.01736 0.41649 13.986
32 3QDY CBS 0.02626 0.41172 13.986
33 3QDW NDG 0.02417 0.41031 13.986
34 1EWY FAD 0.003946 0.43294 14.2857
35 5HZ9 5M8 0.009293 0.41158 22.2222
36 3HY8 FMN 0.000002759 0.53216 44.8889
37 3HY8 PLP 0.000003977 0.52073 44.8889
38 1G79 FMN 0.0000003932 0.50011 47.7064
39 1G79 PLP 0.0000005331 0.47628 47.7064
Pocket No.: 4; Query (leader) PDB : 4HMT; Ligand: NNV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4hmt.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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