Receptor
PDB id Resolution Class Description Source Keywords
1I7Q 1.95 Å EC: 4.1.3.27 ANTHRANILATE SYNTHASE FROM S. MARCESCENS SERRATIA MARCESCENS ANTHRANILATE SYNTHASE GLUTAMYL THIOESTER ANTHRANILATE BIOSCHORISMATE BINDING LYASE
Ref.: THE STRUCTURES OF ANTHRANILATE SYNTHASE OF SERRATIA MARCESCENS CRYSTALLIZED IN THE PRESENCE OF (I) ITS SUBSTRATES, CHORISMATE AND GLUTAMINE, AND A PRODUCT GLUTAMATE, AND (II) ITS END-PRODUCT INHIBITOR, L-TR PROC.NATL.ACAD.SCI.USA V. 98 6021
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:1501;
C:1502;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
MG A:1701;
C:1702;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:1601;
C:1602;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I7Q 1.95 Å EC: 4.1.3.27 ANTHRANILATE SYNTHASE FROM S. MARCESCENS SERRATIA MARCESCENS ANTHRANILATE SYNTHASE GLUTAMYL THIOESTER ANTHRANILATE BIOSCHORISMATE BINDING LYASE
Ref.: THE STRUCTURES OF ANTHRANILATE SYNTHASE OF SERRATIA MARCESCENS CRYSTALLIZED IN THE PRESENCE OF (I) ITS SUBSTRATES, CHORISMATE AND GLUTAMINE, AND A PRODUCT GLUTAMATE, AND (II) ITS END-PRODUCT INHIBITOR, L-TR PROC.NATL.ACAD.SCI.USA V. 98 6021
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
2 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
3 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
3 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I7Q; Ligand: PYR; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 1i7q.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UMV FAD 0.04401 0.40222 3.62694
2 1NLU IVA PHI TYB 0.02477 0.40051 3.62694
3 3CTY FAD 0.02803 0.4223 4.14508
4 3SJ7 NDP 0.01902 0.42167 4.14508
5 1PR9 NAP 0.0342 0.41049 4.14508
6 1O51 ADP 0.02837 0.40195 4.38596
7 5M3E APR 0.005119 0.4507 4.84848
8 2DFV NAD 0.03151 0.40679 4.89914
9 2HNK SAH 0.03043 0.40147 5.02092
10 3TN7 NJP 0.01641 0.42591 5.05837
11 3P3G 3P3 0.01663 0.42405 5.18135
12 3P3G UKW 0.01663 0.42405 5.18135
13 5XDT ZI7 0.04347 0.4032 5.19481
14 4USR FAD 0.04505 0.40291 5.69948
15 4R74 F6P 0.02898 0.40148 5.69948
16 3UBM COA 0.01357 0.42213 5.92105
17 5A0R ACE GLU VAL ASN PRO 0.03107 0.40683 6.73575
18 5IXJ THR 0.03833 0.41148 7.77202
19 5BSR AMP 0.04152 0.40992 7.77202
20 4D8N 0HM 0.01508 0.41264 8.29016
21 1W0H AMP 0.01216 0.41111 8.29016
22 1GRN AF3 0.002365 0.40335 8.37696
23 4L8V NAP 0.01616 0.42537 10.6825
24 2ZAT NAP 0.04204 0.40619 12.4352
25 1HYE NAP 0.005874 0.44531 12.9534
26 5JXZ ISC 0.0000000166 0.73213 25.3197
27 5JXZ ISJ 0.0000002866 0.6598 25.3197
28 5JY4 ISC 0.00000001258 0.52636 25.8312
29 3VEH 0GA 0.0000000005387 0.80719 26.1641
30 2FN1 PYR 0.000000000003954 0.8953 28.1465
31 2FN1 SAL 0.00005256 0.4554 28.1465
Pocket No.: 2; Query (leader) PDB : 1I7Q; Ligand: BEZ; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 1i7q.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GZ8 APR 0.02094 0.40365 3.7037
2 1O5I NAD 0.02002 0.40297 5.62249
3 2W8Q SIN 0.01716 0.40001 9.84456
4 3EWC MCF 0.01728 0.41249 10.3627
5 2PT9 S4M 0.02307 0.40748 10.3627
6 3L6C MLI 0.01288 0.40546 10.9145
7 2ZAT NAP 0.03596 0.40249 12.4352
8 2EFX NFA 0.0118 0.40447 14.5078
9 5JXZ ISC 0.000000000006667 0.86535 25.3197
10 5JXZ ISJ 0.000000000005337 0.86535 25.3197
11 5JY4 ISC 0.000000000007894 0.72523 25.8312
12 3VEH 0GA 0.00001291 0.55353 26.1641
13 2FN1 SAL 0.00000000001095 0.82864 28.1465
14 2FN1 PYR 0.0003169 0.50415 28.1465
Pocket No.: 3; Query (leader) PDB : 1I7Q; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1i7q.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1I7Q; Ligand: BEZ; 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: 1i7q.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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