-->
Receptor
PDB id Resolution Class Description Source Keywords
1M9N 1.93 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMY CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH AICAR AND 1 .93 ANGSTROMS. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS; IMPCH DOMAIN = ALPHA/BETA/AAICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS 1 ALPHA + BETA DOTRANSFERASE HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE AVIAN AICAR TRANSFORMY MECHANISM. BIOCHEMISTRY V. 41 15505 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMZ A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
338.211 C9 H15 N4 O8 P c1nc(...
K A:594;
B:594;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
XMP A:1003;
B:1004;
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
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: AMZ; Similar ligands found: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 AMZ 1 1
2 C2R 0.836066 0.985507
3 NIA 0.676471 0.868421
4 FAI 0.638889 1
5 AMP 0.575342 0.888889
6 A 0.575342 0.888889
7 AIR 0.573529 0.955882
8 JLN 0.573333 0.971014
9 71V 0.558442 0.833333
10 GUO 0.552941 0.971429
11 AAM 0.532468 0.888889
12 7RA 0.532468 0.876712
13 RVP 0.527778 0.9
14 7RP 0.519481 0.847222
15 1RB 0.513158 0.830986
16 RMB 0.512821 0.819444
17 RBZ 0.506494 0.821918
18 5GP 0.5 0.905405
19 G 0.5 0.905405
20 1PR 0.494624 0.918919
21 2ER 0.494624 0.931507
22 IMO 0.493671 0.849315
23 P2P 0.493671 0.824324
24 CA0 0.481928 0.891892
25 PMO 0.481481 0.797297
26 ADP 0.47561 0.916667
27 IMP 0.47561 0.90411
28 A2D 0.475 0.890411
29 ABM 0.475 0.84
30 AN2 0.46988 0.90411
31 93A 0.46988 0.82716
32 PGS 0.464286 0.810127
33 A12 0.463415 0.88
34 AP2 0.463415 0.88
35 BA3 0.463415 0.890411
36 2SA 0.460674 0.88
37 6C6 0.45977 0.807692
38 HEJ 0.458824 0.916667
39 ATP 0.458824 0.916667
40 AP5 0.457831 0.890411
41 B4P 0.457831 0.890411
42 25A 0.456522 0.890411
43 6IA 0.454545 0.768293
44 AQP 0.453488 0.916667
45 APC 0.453488 0.88
46 5FA 0.453488 0.916667
47 G7M 0.452381 0.87013
48 AT4 0.452381 0.88
49 XMP 0.451219 0.917808
50 IRN 0.450704 0.867647
51 SRA 0.45 0.842105
52 5AL 0.449438 0.878378
53 MZP 0.447368 0.9
54 ADX 0.447059 0.802469
55 AU1 0.447059 0.891892
56 M33 0.447059 0.878378
57 MZR 0.442857 0.8
58 ACP 0.44186 0.891892
59 50T 0.44186 0.878378
60 SRP 0.43956 0.855263
61 T99 0.438202 0.88
62 ACQ 0.438202 0.891892
63 TAT 0.438202 0.88
64 GAP 0.438202 0.842105
65 AR6 0.436782 0.890411
66 PRX 0.436782 0.818182
67 APR 0.436782 0.890411
68 SON 0.435294 0.88
69 8BR 0.433735 0.855263
70 PTJ 0.43299 0.846154
71 SAP 0.431818 0.868421
72 ADP PO3 0.431818 0.863014
73 ADV 0.431818 0.855263
74 AGS 0.431818 0.868421
75 RBY 0.431818 0.855263
76 AD9 0.431818 0.891892
77 9ZA 0.425532 0.857143
78 8QN 0.425532 0.878378
79 9ZD 0.425532 0.857143
80 OOB 0.425532 0.878378
81 6YZ 0.423913 0.891892
82 ANP 0.422222 0.891892
83 4AD 0.421053 0.868421
84 PAJ 0.421053 0.835443
85 AMO 0.421053 0.88
86 RGT 0.42 0.88
87 6AD 0.417582 0.835443
88 AHX 0.416667 0.846154
89 00A 0.416667 0.833333
90 DLL 0.416667 0.878378
91 DAL AMP 0.414894 0.853333
92 A22 0.414894 0.90411
93 ITT 0.413793 0.863014
94 ALF ADP 0.413043 0.797468
95 ATF 0.413043 0.88
96 ADP ALF 0.413043 0.797468
97 OAD 0.412371 0.891892
98 3UK 0.412371 0.891892
99 A2P 0.411765 0.875
100 HFD 0.411111 0.868421
101 6K6 0.410526 0.851351
102 9SN 0.41 0.846154
103 VO4 ADP 0.408602 0.853333
104 ADP VO4 0.408602 0.853333
105 PR8 0.408163 0.802469
106 B5V 0.408163 0.88
107 WAQ 0.408163 0.833333
108 LAD 0.408163 0.8125
109 GP2 0.406593 0.883117
110 V3L 0.406593 0.890411
111 GDP 0.406593 0.918919
112 ADQ 0.40625 0.866667
113 ME8 0.40404 0.792683
114 NB8 0.40404 0.846154
115 3OD 0.40404 0.891892
116 1ZZ 0.40404 0.792683
117 TXA 0.40404 0.88
118 7DD 0.402299 0.902778
119 GNH 0.402174 0.906667
120 N6P 0.402062 0.835616
121 MAP 0.4 0.868421
122 G2P 0.4 0.883117
123 7D5 0.4 0.802632
124 DQV 0.4 0.90411
Ligand no: 2; 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 A 0.402299 0.891892
16 AMP 0.402299 0.891892
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
APoc FAQ
Feedback