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Receptor
PDB id Resolution Class Description Source Keywords
2B1I 2.02 Å EC: 2.1.2.3 CRYSTAL STRUCTURES OF TRANSITION STATE ANALOGUE INHIBITORS O MONOPHOSPHATE CYCLOHYDROLASE GALLUS GALLUS ATIC IMPCH STRUCTURE-BASE TRANSITION STATE ANALOGUE INHITRANSFERASE HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, EVALUATION, AND STRUCTURES OF TRANSITION STATE ANALOGUE INHIBITORS INOSINE MONOPHOSPHATE CYCLOHYDROLASE. J.BIOL.CHEM. V. 282 13033 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
93A A:600;
A:701;
B:601;
B:700;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.15 uM
400.259 C9 H13 N4 O10 P S c1nc2...
K A:901;
B:902;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OZ0 2.5 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN C OMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS IMPCH DOMAIN = ALPHA/BETA/ALPHA AICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS1 ALPHA + BETA DOMAIN TRANSFERASE HYDROLASE
Ref.: STRUCTURE OF AVIAN AICAR TRANSFORMYLASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF IDENTIFIES THE FOLATE BINDING SITE. BIOCHEMISTRY V. 42 10904 2003
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5UY8 ic50 < 5 nM 8UM C21 H20 F N3 O4 S2 CC[C@]1(CC....
2 5UZ0 ic50 = 16 nM 8US C17 H16 F N3 O4 S2 c1cc(sc1N2....
3 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
4 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
5 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
6 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
7 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
8 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
9 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5UY8 ic50 < 5 nM 8UM C21 H20 F N3 O4 S2 CC[C@]1(CC....
2 5UZ0 ic50 = 16 nM 8US C17 H16 F N3 O4 S2 c1cc(sc1N2....
3 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
4 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
5 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
6 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
7 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
8 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
9 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 93A; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 93A 1 1
2 13A 0.728571 0.950617
3 IMP 0.523256 0.841463
4 5GP 0.511364 0.821429
5 G 0.511364 0.821429
6 NIA 0.47619 0.75
7 IMO 0.471264 0.792683
8 AMZ 0.46988 0.82716
9 C2R 0.46988 0.817073
10 AIR 0.4625 0.790123
11 7RP 0.45977 0.790123
12 1RB 0.453488 0.753086
13 A 0.453488 0.804878
14 AMP 0.453488 0.804878
15 G7M 0.450549 0.793103
16 RBZ 0.448276 0.746988
17 71V 0.444444 0.781609
18 7RA 0.438202 0.795181
19 FAI 0.438202 0.82716
20 JLN 0.438202 0.82716
21 RMB 0.438202 0.743902
22 P2P 0.438202 0.771084
23 AAM 0.438202 0.804878
24 XMP 0.433333 0.853659
25 IDP 0.431579 0.853659
26 IRN 0.43038 0.7375
27 PMO 0.428571 0.72619
28 GP2 0.42268 0.804598
29 GDP 0.42268 0.833333
30 XTS 0.416667 0.768293
31 PGS 0.414894 0.802326
32 G2Q 0.413462 0.804598
33 GP3 0.412371 0.813953
34 RVP 0.411765 0.768293
35 GTP 0.41 0.833333
36 GUO 0.405941 0.807229
37 GCP 0.405941 0.813953
38 GNH 0.40404 0.845238
39 G2P 0.401961 0.804598
40 R7I 0.4 0.831325
41 2SA 0.4 0.821429
42 R5I 0.4 0.831325
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3K5I AIR 1.48883
2 1XF1 CIT 1.79445
3 4CPZ ZMR 1.93133
4 5B19 TLA 3.01724
5 3K1X DBX 3.07692
6 4D06 X8W 3.53357
7 1PCA CIT 3.75204
8 5Z7B VNL 4.0404
9 3X01 AMP 6.10687
10 1URX AAL GAL AAL GLA 7.80142
11 3KYF 5GP 5GP 10.3896
12 4QN6 LNV 10.7417
13 3CYQ AMU 22.4638
Pocket No.: 2; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4WA4 G39 1.54639
2 4MWV BCZ 1.80412
3 5LXB 7A9 2.06612
4 3TIC ZMR 2.1322
5 3K37 BCZ 2.267
6 4HZX G39 2.31959
7 4H53 SLB 2.57732
8 3G3R ANP 3.05085
9 3TI8 LNV 4.81013
10 5KK4 44E 10.4167
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