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 (2D)
Ligand no: 1; Ligand: 93A; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 93A 1 1
2 13A 0.728571 0.950617
3 IMP 0.523256 0.841463
4 G 0.511364 0.821429
5 5GP 0.511364 0.821429
6 CZF 0.5 0.864198
7 NIA 0.47619 0.75
8 IMO 0.471264 0.792683
9 AMZ 0.46988 0.82716
10 C2R 0.46988 0.817073
11 AIR 0.4625 0.790123
12 7RP 0.45977 0.790123
13 NYZ 0.457447 0.804598
14 AMP 0.453488 0.804878
15 1RB 0.453488 0.753086
16 A 0.453488 0.804878
17 G7M 0.450549 0.793103
18 6MZ 0.449438 0.795181
19 RBZ 0.448276 0.746988
20 71V 0.444444 0.781609
21 RMB 0.438202 0.743902
22 P2P 0.438202 0.771084
23 7RA 0.438202 0.795181
24 JLN 0.438202 0.82716
25 AAM 0.438202 0.804878
26 FAI 0.438202 0.82716
27 XMP 0.433333 0.853659
28 IDP 0.431579 0.853659
29 IRN 0.43038 0.7375
30 PMO 0.428571 0.72619
31 GDP 0.42268 0.833333
32 GP2 0.42268 0.804598
33 4UO 0.416667 0.768293
34 XTS 0.416667 0.768293
35 PGS 0.414894 0.802326
36 G2Q 0.413462 0.804598
37 GP3 0.412371 0.813953
38 RVP 0.411765 0.768293
39 GTP 5GP 0.410714 0.811765
40 GTP 0.41 0.833333
41 GUO 0.405941 0.807229
42 GCP 0.405941 0.813953
43 GNH 0.40404 0.845238
44 G2P 0.401961 0.804598
45 R5I 0.4 0.831325
46 2SA 0.4 0.821429
47 R7I 0.4 0.831325
Similar Ligands (3D)
Ligand no: 1; Ligand: 93A; Similar ligands found: 42
No: Ligand Similarity coefficient
1 ALF 5GP 0.9434
2 DGP 0.9368
3 IMU 0.9358
4 DG 0.9293
5 IRP 0.9287
6 8GM 0.9254
7 6MA 0.9242
8 AMP MG 0.9175
9 FMP 0.9171
10 6OG 0.9169
11 6CG 0.9158
12 8OG 0.9117
13 ABM 0.9107
14 D5M 0.9092
15 DA 0.9084
16 DI 0.9077
17 ZAS 0.9065
18 5CM 0.9050
19 45A 0.9004
20 A3N 0.9002
21 8OP 0.8992
22 5IU 0.8976
23 PFU 0.8961
24 N5O 0.8958
25 TMP 0.8949
26 NEC 0.8943
27 AOC 0.8936
28 BRU 0.8923
29 UFP 0.8922
30 TKW 0.8903
31 MTA 0.8864
32 MTH 0.8850
33 AS 0.8849
34 NCN 0.8825
35 NWQ 0.8824
36 J7C 0.8814
37 MCF 0.8813
38 6RE 0.8726
39 5HU 0.8694
40 C5P 0.8688
41 ADP 0.8679
42 GMP 0.8572
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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