Receptor
PDB id Resolution Class Description Source Keywords
1pkx 1.9 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF HUMAN ATIC IN COMPLEX WITH XMP HOMO SAPIENS ATIC AICAR TRANSFORMYLASE IMP CYCLOHYDROLASE XANTHOSINE MONOPHOSPHATE PURINE BIOSYNTHESIS TRANSFERASE HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE HUMAN AND AVIAN IMP CYCLOHYDROLASE MECHANISM VIA CRYSTAL STRUCTURES WITH THE BOUND XMP INHIBITOR. BIOCHEMISTRY V. 43 1171 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:2001;
B:2002;
C:2003;
D:2004;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
XMP A:1901;
C:1903;
 Valid;
Valid;
 none;
none;
 Ki = 0.12 uM
365.213 C10 H14 N4 O9 P c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UY8 2.39 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF AICARFT BOUND TO AN ANTIFOLATE HOMO SAPIENS AICAR AICARFT AMZ TRANSFERASE HYDROLASE
Ref.: DISCOVERY OF N-(6-FLUORO-1-OXO-1,2-DIHYDROISOQUINOLIN-7-YL)-5-[( -3-HYDROXYPYRROLIDIN-1-YL]THIOPHENE-2-SULFONAMIDE ( 3213128), A POTENT AND SELECTIVE NONCLASSICAL ANTIF AMINOIMIDAZOLE-4-CARBOXAMIDE RIBONUCLEOTIDE FORMYLTRANSFERASE (AICARFT) INHIBITOR
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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....
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: XMP; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 XMP 1 1
2 AMZ 0.451219 0.917808
3 G7M 0.449438 0.897436
4 AIR 0.443038 0.876712
5 IMP 0.438202 0.932432
6 RMB 0.436782 0.824324
7 CZF 0.43617 0.986111
8 1RB 0.435294 0.835616
9 93A 0.433333 0.853659
10 RBZ 0.430233 0.826667
11 G 0.428571 0.907895
12 5GP 0.428571 0.907895
13 PMO 0.426966 0.802632
14 C2R 0.416667 0.905405
15 NIA 0.406977 0.825
16 AMP 0.402299 0.891892
17 A 0.402299 0.891892
Similar Ligands (3D)
Ligand no: 1; Ligand: XMP; Similar ligands found: 129
No: Ligand Similarity coefficient
1 IMU 0.9860
2 AMP MG 0.9772
3 EO7 0.9752
4 71V 0.9745
5 DG 0.9715
6 6OG 0.9675
7 IRP 0.9658
8 6CG 0.9658
9 8GM 0.9628
10 6MZ 0.9579
11 JLN 0.9545
12 8OP 0.9543
13 LMS 0.9512
14 SRA 0.9510
15 DGP 0.9482
16 ABM 0.9450
17 FMP 0.9440
18 8OG 0.9434
19 6MA 0.9426
20 MZP 0.9425
21 A3N 0.9420
22 D5M 0.9407
23 ZAS 0.9394
24 8BR 0.9376
25 DA 0.9353
26 NEC 0.9329
27 AOC 0.9320
28 BRU 0.9297
29 DI 0.9279
30 3DH 0.9277
31 Z8B 0.9267
32 45A 0.9253
33 KB7 0.9249
34 TMP 0.9225
35 RVP 0.9223
36 CNU 0.9222
37 5CM 0.9207
38 5FU 0.9200
39 UFP 0.9195
40 TKW 0.9177
41 MTA 0.9173
42 5HM 0.9160
43 U5P 0.9160
44 AS 0.9155
45 NMN 0.9153
46 7D5 0.9134
47 N5O 0.9131
48 FNU 0.9123
49 PFU 0.9120
50 5BU 0.9118
51 FDM 0.9117
52 EP4 0.9100
53 BMP 0.9086
54 NYM 0.9083
55 GDP 0.9066
56 BMQ 0.9058
57 J7C 0.9050
58 5HU 0.9048
59 QBT 0.9041
60 5IU 0.9039
61 6RE 0.9027
62 UP6 0.9014
63 NWQ 0.9012
64 NCN 0.9007
65 4X2 0.8988
66 UMP 0.8981
67 C5P 0.8978
68 MCF 0.8965
69 BVP 0.8952
70 H2U 0.8935
71 GMP 0.8891
72 U 0.8877
73 PSU 0.8873
74 C 0.8870
75 DCM 0.8869
76 DSH 0.8858
77 MTE 0.8857
78 NUP 0.8857
79 PRX 0.8853
80 ADP 0.8838
81 16B 0.8833
82 3F5 0.8832
83 M7G 0.8832
84 U6M 0.8829
85 FN5 0.8814
86 S5P 0.8793
87 SSI 0.8785
88 GP2 0.8785
89 DUS 0.8779
90 A3P 0.8776
91 T3S 0.8772
92 6CN 0.8771
93 FGN 0.8768
94 DU 0.8768
95 OMP 0.8762
96 JW5 0.8757
97 CAR 0.8755
98 GNG 0.8750
99 CA0 0.8749
100 4UO 0.8740
101 GNH 0.8736
102 O7E 0.8733
103 M33 0.8733
104 ADX 0.8723
105 6AU 0.8721
106 ATM 0.8716
107 UMC 0.8709
108 FMC 0.8706
109 13A 0.8705
110 KG4 0.8699
111 A4D 0.8698
112 ADN 0.8683
113 DBM 0.8677
114 A2P 0.8664
115 DDN 0.8664
116 NOS 0.8644
117 GJV 0.8642
118 581 0.8622
119 DGI 0.8618
120 MG7 0.8618
121 TZY 0.8613
122 NWW 0.8606
123 DC 0.8595
124 2OM 0.8585
125 U3S 0.8581
126 2GE 0.8573
127 8OD 0.8572
128 1BJ 0.8564
129 5N5 0.8562
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UY8; Ligand: AMZ; 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: 5uy8.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UY8; Ligand: AMZ; 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: 5uy8.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5UY8; Ligand: 8UM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5uy8.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5UY8; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5uy8.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5UY8; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5uy8.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5UY8; Ligand: 8UM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5uy8.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5UY8; Ligand: 8UM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5uy8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5UY8; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5uy8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5UY8; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5uy8.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5UY8; Ligand: 8UM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5uy8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5UY8; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5uy8.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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