Receptor
PDB id Resolution Class Description Source Keywords
1T9M 1.9 Å EC: 1.-.-.- X-RAY CRYSTAL STRUCTURE OF PHZG FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA PHENAZINE PHZG CHORISMATE PSEUDOMONAS OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PHENAZINE BIOSYNTHESIS ENZYME PHZG. ACTA CRYSTALLOGR.,SECT.D V. 60 2110 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY B:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
FMN A:250;
B:350;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:351;
A:352;
B:353;
B:354;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1T9M 1.9 Å EC: 1.-.-.- X-RAY CRYSTAL STRUCTURE OF PHZG FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA PHENAZINE PHZG CHORISMATE PSEUDOMONAS OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PHENAZINE BIOSYNTHESIS ENZYME PHZG. ACTA CRYSTALLOGR.,SECT.D V. 60 2110 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1T9M - 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: 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 : 1T9M; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1t9m.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1T9M; Ligand: FMN; Similar sites found: 41
This union binding pocket(no: 2) in the query (biounit: 1t9m.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R5Y F42 0.004969 0.41889 None
2 3OZV ECN 0.01579 0.41947 2.80374
3 3OZV FAD 0.01609 0.41577 2.80374
4 4YNU FAD 0.02323 0.40886 2.80374
5 5H5J FAD 0.006001 0.40654 2.80374
6 5VW2 NAP 0.02706 0.40308 2.80374
7 5VW2 FDA 0.02706 0.40308 2.80374
8 4RL4 PPV 0.01219 0.42126 2.83019
9 3R5Z F42 0.003941 0.42344 3.44828
10 4YBN FAD 0.0001522 0.4943 3.73832
11 2BSA FAD 0.02692 0.40959 3.73832
12 2BSA NAP 0.02784 0.40959 3.73832
13 1EWY FAD 0.003047 0.406 3.73832
14 4U9U FAD 0.007486 0.40595 3.73832
15 2VNI FAD 0.02291 0.40287 3.73832
16 2VNI A2P 0.02291 0.40287 3.73832
17 1TMM APC 0.0136 0.4046 3.79747
18 3JQQ FAD 0.01992 0.40769 4.20561
19 3JQQ A2P 0.02105 0.40156 4.20561
20 1KRH FAD 0.009278 0.40004 5.14019
21 1F20 FAD 0.008981 0.40067 5.60748
22 2QTZ NAP 0.02351 0.40033 5.60748
23 4G1V FAD 0.004448 0.42557 7.00935
24 4WQM FAD 0.004127 0.42091 7.47664
25 3VET CP 0.03922 0.40218 7.94393
26 3VET ADP 0.03922 0.40218 7.94393
27 1EJE FMN 0.004893 0.40274 8.33333
28 4YHB FAD 0.01009 0.40645 8.41121
29 2OFD NGA 0.01468 0.40997 8.4507
30 3VO1 FAD 0.003275 0.41016 8.8785
31 3MHP FAD 0.005134 0.40952 8.8785
32 1GAW FAD 0.002709 0.40761 8.8785
33 1SM4 FAD 0.003802 0.40752 8.8785
34 1QFY NAP 0.01749 0.40746 8.8785
35 1QFY FAD 0.01749 0.40746 8.8785
36 1FND FAD 0.01461 0.40905 9.34579
37 1FND A2P 0.01461 0.40905 9.34579
38 1G79 FMN 0.000000395 0.6211 46.729
39 1G79 PLP 0.0000005158 0.6211 46.729
40 3HY8 FMN 0.00000267 0.48781 49.5327
41 3HY8 PLP 0.000002994 0.47783 49.5327
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