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
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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XMP; Similar ligands found: 16
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 1RB 0.435294 0.835616
8 93A 0.433333 0.853659
9 RBZ 0.430233 0.826667
10 G 0.428571 0.907895
11 5GP 0.428571 0.907895
12 PMO 0.426966 0.802632
13 C2R 0.416667 0.905405
14 NIA 0.406977 0.825
15 AMP 0.402299 0.891892
16 A 0.402299 0.891892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PKX; Ligand: XMP; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 1pkx.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HFU NAG NDG 0.004183 0.41422 1.39165
2 1LCF OXL 0.006151 0.44414 1.52027
3 1F6D UDP 0.01649 0.4064 1.59574
4 4X1B MLI 0.01844 0.41514 1.68919
5 5KJW 53C 0.02996 0.40202 1.87354
6 2NVK NAP 0.02819 0.40274 2.04918
7 1JS8 MAN MAN BMA 0.003612 0.44953 2.28426
8 4LZB URA 0.01458 0.40841 2.94118
9 1RYO OXL 0.0117 0.42322 3.0581
10 1SZ2 BGC 0.02878 0.40227 3.31325
11 4CP8 MLI 0.007462 0.43529 3.49076
12 4WCX MET 0.01782 0.41836 3.54167
13 2F5X ASP 0.03059 0.40088 3.84615
14 2JK0 ASP 0.02145 0.40881 4
15 2PEL LAT 0.03476 0.40024 4.23729
16 1LVG ADP 0.02906 0.40205 4.54545
17 1V2G OCA 0.01436 0.40545 4.73684
18 1KGZ PRP 0.01217 0.40891 4.92754
19 3DOO SKM 0.03243 0.40063 5.41516
20 2HK9 SKM 0.02378 0.40705 5.81818
21 5F7Y GLC GAL NAG GAL FUC A2G 0.01702 0.40189 5.83333
22 5LPG 71V 0.0221 0.40406 6.09756
23 1T36 U 0.000003876 0.54783 6.28272
24 3K7S R52 0.01633 0.40661 7.26257
25 5H6S HDH 0.01669 0.41296 7.69231
26 3W6G FLC 0.02181 0.4101 7.87037
27 1IK4 PGH 0.0002838 0.487 7.89474
28 2O0J ADP 0.008363 0.43016 8.05195
29 2O66 FLC 0.02529 0.40654 8.14815
30 4CUB GAL NAG 0.01575 0.41134 8.74317
31 2V2G BEZ 0.008142 0.43183 10.7296
32 2RC8 DSN 0.01842 0.4104 11.9048
33 4K7O EKZ 0.008932 0.42403 17.8571
34 4IF4 BEF 0.02831 0.40352 18.2692
Pocket No.: 2; Query (leader) PDB : 1PKX; Ligand: XMP; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 1pkx.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GK6 ADP 0.03259 0.4002 1.01351
2 4DZ1 DAL 0.03107 0.40434 1.5444
3 1F8I SIN 0.03021 0.40117 2.5641
4 1WLJ U5P 0.03714 0.40231 2.6455
5 4D2S DYK 0.01326 0.40712 3.16901
6 4PXE GLV 0.02985 0.40437 3.95349
7 3KVY R2B 0.01755 0.41491 6.47249
8 3IWD M2T 0.02769 0.40315 41.1765
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