Receptor
PDB id Resolution Class Description Source Keywords
1SQL 2.2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF 7,8-DIHYDRONEOPTERIN ALDOLASE IN COMPLEX WITH GUANINE ARABIDOPSIS THALIANA TETRAHYDROFOLATE BIOSYNTHESIS ALDOLASE CLASSES RETROALDOL REACTION PURIN BINDING SCHIFF BASE LYASE
Ref.: BIOSYNTHESIS OF TETRAHYDROFOLATE IN PLANTS: CRYSTAL STRUCTURE OF 7,8-DIHYDRONEOPTERIN ALDOLASE FROM ARABIDOPSIS THALIANA REVEALS A NOVEL ADOLASE CLASS. J.MOL.BIOL. V. 339 967 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GUN A:1001;
B:1002;
B:1003;
D:1004;
F:1006;
G:1007;
G:1008;
H:1005;
I:1009;
J:1010;
J:1011;
L:1012;
M:1014;
O:1015;
P:1013;
P:1016;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
151.126 C5 H5 N5 O c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SQL 2.2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF 7,8-DIHYDRONEOPTERIN ALDOLASE IN COMPLEX WITH GUANINE ARABIDOPSIS THALIANA TETRAHYDROFOLATE BIOSYNTHESIS ALDOLASE CLASSES RETROALDOL REACTION PURIN BINDING SCHIFF BASE LYASE
Ref.: BIOSYNTHESIS OF TETRAHYDROFOLATE IN PLANTS: CRYSTAL STRUCTURE OF 7,8-DIHYDRONEOPTERIN ALDOLASE FROM ARABIDOPSIS THALIANA REVEALS A NOVEL ADOLASE CLASS. J.MOL.BIOL. V. 339 967 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
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 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
2 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
3 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
4 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
5 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
6 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
7 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
8 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
9 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GUN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GUN 1 1
2 DX4 0.531915 0.729167
3 8IG 0.403846 0.877551
4 B55 0.403846 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1sql.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: 189
This union binding pocket(no: 2) in the query (biounit: 1sql.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4INI AMP 0.001198 0.46842 None
2 3N1S 5GP 0.003205 0.44166 None
3 3G5D 1N1 0.02159 0.43953 None
4 2JFZ 003 0.0278 0.43721 None
5 2JFZ DGL 0.04272 0.42495 None
6 2FWP ICR 0.007066 0.42481 None
7 3GGU 017 0.02088 0.41621 None
8 5JGA 6KC 0.03099 0.41538 None
9 1UQX MMA 0.008186 0.41218 None
10 1F06 2NP 0.02975 0.4108 None
11 1F06 NDP 0.02975 0.4108 None
12 2P3B 3TL 0.03899 0.41016 None
13 3JYN NDP 0.03445 0.40753 None
14 1V3S ATP 0.02163 0.40628 None
15 4O4F IHP 0.03039 0.40604 None
16 4O4F ATP 0.03243 0.40565 None
17 5B19 TLA 0.01522 0.40365 None
18 1DEK DGP 0.02158 0.40357 None
19 1ZQ9 SAM 0.01873 0.40355 None
20 4QVX 3CQ 0.02587 0.40202 None
21 4CL6 7SB 0.02874 0.40112 None
22 4XBA GMP 0.001245 0.46486 1.36986
23 4XBA 5GP 0.002759 0.44768 1.36986
24 1WG8 SAM 0.01659 0.41559 1.36986
25 2HRL SIA GAL SIA BGC NGA CEQ 0.008954 0.41692 1.5748
26 4NTM 2K8 0.0003707 0.4848 1.65289
27 4WOP CTP 0.01642 0.41341 1.77778
28 1A8R GTP 0.0003853 0.50075 2.05479
29 4I54 1C1 0.004555 0.46014 2.05479
30 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0132 0.42514 2.05479
31 3AYI FAD 0.03697 0.4223 2.05479
32 3AYI HCI 0.03795 0.4223 2.05479
33 4PZ6 GMP 0.008727 0.40861 2.05479
34 2WCJ M21 0.01395 0.41833 2.12766
35 3AKK ADP 0.01333 0.41892 2.73973
36 3RHZ UDP 0.01952 0.41064 2.73973
37 2W62 BGC BGC BGC BGC BGC 0.04359 0.40807 2.73973
38 1XIU REA 0.01975 0.4038 2.73973
39 4I5I 4I5 0.004488 0.42733 3.42466
40 4V3C C 0.008765 0.4273 3.42466
41 5U8U FAD 0.04895 0.42561 3.42466
42 4BTV RB3 0.007645 0.41534 3.42466
43 2V2V V12 0.04698 0.41332 3.42466
44 2D7C GTP 0.02424 0.4079 3.42466
45 4ZFL 4NK 0.02474 0.4076 3.42466
46 4DR9 BB2 0.0209 0.40611 3.42466
47 1CXZ GSP 0.03098 0.40134 3.42466
48 1YC5 NCA 0.003052 0.46304 4.10959
49 4BUZ NAD 0.005353 0.44912 4.10959
50 4BUZ OAD 0.006351 0.44897 4.10959
51 4BUZ OCZ 0.006411 0.44877 4.10959
52 4R84 CSF 0.00765 0.42987 4.10959
53 3OZV FAD 0.03656 0.42376 4.10959
54 1P1C SAH 0.01896 0.41556 4.10959
55 3DNT ATP 0.03131 0.40479 4.10959
56 2A5F GTP 0.0293 0.40259 4.10959
57 2H21 SAM 0.03515 0.40108 4.10959
58 1L3I SAH 0.03664 0.40006 4.10959
59 5G3U ITW 0.02974 0.42143 4.79452
60 4POJ 2VP 0.01526 0.41893 4.79452
61 3VP6 HLD 0.0226 0.41478 4.79452
62 4LWA Q13 0.04592 0.41318 4.79452
63 1FM9 9CR 0.0193 0.40925 4.79452
64 4ZUL UN1 0.04663 0.40911 4.79452
65 2AKO ADP 0.01826 0.40723 4.79452
66 4XOI GTP 0.02894 0.40555 4.79452
67 1QHG ATP 0.01914 0.40528 4.79452
68 4M8E 29V 0.02519 0.40509 4.79452
69 4CTA ATP 0.03778 0.40345 4.79452
70 5EYK 5U5 0.03949 0.40166 5.08475
71 5I2E 67D 0.01578 0.44185 5.42636
72 5DY5 5GR 0.001408 0.51355 5.47945
73 4FGC PQ0 0.0003169 0.47988 5.47945
74 5CX6 CDP 0.0022 0.43536 5.47945
75 3QOX SAH 0.008506 0.43446 5.47945
76 3T7S SAM 0.01161 0.41958 5.47945
77 1BC5 SAH 0.01956 0.41711 5.47945
78 2GLX NDP 0.02368 0.41493 5.47945
79 5DEY 59T 0.04296 0.40875 5.47945
80 2ZB3 NDP 0.03183 0.40717 5.47945
81 5GT9 NAP 0.04185 0.4066 5.47945
82 1SR7 MOF 0.03921 0.40154 5.47945
83 2WZF UDP 0.02065 0.40128 5.47945
84 2XTZ GSP 0.03965 0.40003 5.47945
85 4JSR 1NQ 0.002618 0.48742 6.16438
86 1Y13 BIO 0.0003171 0.48391 6.16438
87 3BP1 GUN 0.00007172 0.45538 6.16438
88 1M5B BN1 0.04218 0.43906 6.16438
89 2YY7 NAD 0.01261 0.43831 6.16438
90 4CS4 AXZ 0.04322 0.41575 6.16438
91 4CS4 ANP 0.03519 0.41575 6.16438
92 5KMS FAD 0.04122 0.41251 6.16438
93 3NTD COA 0.03476 0.41175 6.16438
94 3UDZ ADP 0.01859 0.40901 6.16438
95 4CRL C1I 0.0342 0.40871 6.16438
96 1O3Y GTP 0.03001 0.4039 6.16438
97 3SBD GNP 0.03111 0.40371 6.16438
98 2BLE 5GP 0.04042 0.40167 6.16438
99 4ZM4 PLP 0.02132 0.40096 6.16438
100 1WUR 8DG 0.0005335 0.49812 6.84932
101 1S7G APR 0.0138 0.43052 6.84932
102 3FRH SAH 0.01679 0.41835 6.84932
103 4XQC 13D 0.03719 0.41812 6.84932
104 1S7G NAD 0.02625 0.41521 6.84932
105 2ZB4 NAP 0.03355 0.41488 6.84932
106 2ZB4 5OP 0.03481 0.41488 6.84932
107 3KRL KRL 0.02249 0.40759 6.84932
108 5E9W SAH 0.02064 0.40557 6.84932
109 5COU ATP 0.02019 0.40512 6.84932
110 4NTK ZSP 0.0002155 0.50314 7.43802
111 1I8T FAD 0.02461 0.4267 7.53425
112 1FEC FAD 0.03572 0.41977 7.53425
113 1I1E DM2 0.01095 0.40779 7.53425
114 2AF6 BRU 0.01089 0.40397 7.53425
115 2B4G FMN 0.0313 0.40174 7.53425
116 2PHU MAN MAN MAN BMA MAN 0.01605 0.40165 7.53425
117 5JE0 SAH 0.04473 0.40125 7.53425
118 5JE0 AZ8 0.04473 0.40125 7.53425
119 2PHF MAN MAN 0.01361 0.40045 7.53425
120 4LX0 BEF GDP 0.003274 0.4606 8.21918
121 3WLV AZA 0.0006588 0.43928 8.21918
122 5TO8 7FM 0.02173 0.42957 8.21918
123 1KPH SAH 0.01849 0.41436 8.21918
124 2WOX NDP 0.0366 0.41037 8.21918
125 4RSL FAD 0.04824 0.40626 8.21918
126 4B7H NDP 0.002488 0.45819 8.90411
127 3LCV SAM 0.01529 0.423 8.90411
128 1OFH ADP 0.008358 0.41792 8.90411
129 5FM0 WAQ 0.02486 0.41687 8.90411
130 4R6W SAH 0.03041 0.41369 8.90411
131 4WNK 453 0.03999 0.40501 8.90411
132 5EYP LOC 0.01794 0.41287 9.58904
133 5L0U 660 0.02625 0.4127 9.58904
134 3Q87 SAM 0.02401 0.41211 9.58904
135 2NLI FMN 0.02306 0.41187 9.58904
136 2NLI LAC 0.02432 0.41187 9.58904
137 2Z6J FMN 0.03188 0.40945 9.58904
138 5E1M SAH 0.02863 0.40341 9.58904
139 1FIQ SAL 0.02345 0.4235 10.274
140 1KAO GDP 0.02037 0.40699 10.274
141 4K81 GTP 0.03906 0.40286 10.274
142 1L1E SAH 0.01152 0.42215 10.9589
143 2YK7 CSF 0.01009 0.42223 11.6438
144 4PW9 MSS 0.01251 0.4177 11.6438
145 4PW3 MSS 0.01678 0.40918 11.6438
146 3GRU AMP 0.02679 0.40529 11.6438
147 4BKJ STI 0.03239 0.40484 11.6438
148 4ZBR DIF 0.04293 0.40447 11.6438
149 4ZBR NPS 0.04109 0.40447 11.6438
150 4POO SAM 0.007052 0.43993 12.3288
151 3OIX FMN 0.009513 0.42677 12.3288
152 2VVM FAD 0.03551 0.41499 12.3288
153 4ONQ SFG 0.02556 0.40676 12.3288
154 2CVZ NDP 0.03835 0.40173 12.3288
155 2QLU ADE 0.006357 0.41663 13.0137
156 5O4J 9KH 0.03267 0.41251 13.0137
157 5O4J SAH 0.03267 0.41251 13.0137
158 5O4J PJL 0.03529 0.41028 13.0137
159 1VJY 460 0.03792 0.40893 13.0137
160 4PNE SAH 0.0256 0.40712 13.0137
161 2NYR SVR 0.0004521 0.55183 13.6986
162 1VAY AZA 0.0003551 0.47472 13.6986
163 1U2Z SAH 0.006553 0.43817 13.6986
164 3RIY NAD 0.01252 0.42966 13.6986
165 1TU3 GNP 0.02101 0.4149 13.6986
166 2AQX ATP 0.02415 0.4102 13.6986
167 3A9Y CYS 0.01042 0.40761 13.6986
168 4QJP V1F 0.03843 0.40108 13.6986
169 5FIT AP2 0.006243 0.42524 14.2857
170 4JGP PYR 0.002414 0.44044 14.3836
171 2VVT DGL 0.004802 0.43386 14.3836
172 2BVL UDP 0.01089 0.42434 14.3836
173 2BVL GLC 0.01089 0.42434 14.3836
174 2VVT I24 0.01812 0.42418 14.3836
175 3GBR PRP 0.0266 0.41546 14.3836
176 2Y0E UGA 0.02746 0.40301 14.3836
177 2OD9 A1R NCA 0.04412 0.40007 14.3836
178 3TNF GNP 0.02944 0.4085 15.0685
179 2HV8 GTP 0.02537 0.40765 15.625
180 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.01177 0.41196 15.7534
181 4WZ8 3W7 0.01661 0.44043 16.4384
182 2Q4H AMP 0.03041 0.4083 16.4384
183 3BL7 DD1 0.02225 0.40158 19.1781
184 5A3T MMK 0.02407 0.41202 20.5479
185 4B0T ADP 0.03026 0.40576 20.5479
186 2AJ4 ANP 0.009687 0.42499 22.6027
187 3ICS COA 0.02151 0.42011 23.9726
188 2WK9 PLG 0.0242 0.41959 23.9726
189 1TPY SAH 0.01812 0.41256 23.9726
Pocket No.: 3; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1sql.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1sql.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1sql.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1sql.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1sql.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1sql.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1sql.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1sql.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: 45
This union binding pocket(no: 11) in the query (biounit: 1sql.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NJS G08 0.0166 0.42325 None
2 1IDA 0PO 0.04623 0.4077 None
3 5T2Z 017 0.03209 0.40715 None
4 2P3C 3TL 0.04268 0.4065 None
5 3U7S 017 0.03204 0.40331 None
6 5GS9 ARG 0.009383 0.41892 2.05479
7 1NF3 GNP 0.02354 0.41184 2.05479
8 1BH2 GSP 0.04248 0.40251 2.05479
9 2ODE ALF GDP 0.04297 0.40203 2.83688
10 3GDN HBX 0.04938 0.41587 3.42466
11 3GDN FAD 0.0391 0.41587 3.42466
12 2J4D FAD 0.0308 0.40752 3.42466
13 1RJD SAM 0.02221 0.40362 3.42466
14 4REP FAD 0.04154 0.40962 4.10959
15 2RKV COA 0.03644 0.40754 4.10959
16 2RKV ZBA 0.0411 0.40754 4.10959
17 4ITH RCM 0.02164 0.40492 4.10959
18 5AVF TAU 0.002774 0.40477 4.10959
19 4C2V YJA 0.04561 0.40242 4.10959
20 2PTR 2SA 0.02695 0.41166 4.79452
21 1KMQ GNP 0.02809 0.40553 4.79452
22 3FAL REA 0.01538 0.40238 4.79452
23 2FH5 GTP 0.03047 0.40026 4.79452
24 5TWJ SAM 0.03183 0.40572 5.47945
25 4C4P GNP 0.03313 0.40176 5.60748
26 5XVK SAH 0.02033 0.41377 6.84932
27 3R5J ACE ALA ASP VAL ALA ASA 0.02028 0.41216 6.84932
28 5MGZ SAH 0.03225 0.40222 6.84932
29 1ERB ETR 0.02635 0.41132 7.53425
30 2ZWI C5P 0.01401 0.40352 7.53425
31 1EK0 GNP 0.0345 0.40156 7.53425
32 3FGC FMN 0.02853 0.40306 8.21918
33 5LXT GTP 0.03585 0.43398 9.58904
34 4GU5 FAD 0.03545 0.40742 9.58904
35 1N2X SAM 0.02309 0.41181 10.9589
36 2EW1 GNP 0.02507 0.40452 10.9589
37 4P6X HCY 0.01715 0.40957 11.6438
38 5AA4 6X4 0.03904 0.40412 11.6438
39 1R2Q GNP 0.01551 0.43245 13.6986
40 3VTF UPG 0.01132 0.42419 14.3836
41 3NK7 SAM 0.02441 0.40516 15.0685
42 4TWP AXI 0.03121 0.43444 15.7534
43 4EDK GTP 0.01817 0.41437 15.7534
44 1DNP FAD 0.03415 0.40778 19.863
45 1V7Z CRN 0.008872 0.41747 28.0822
Pocket No.: 12; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1sql.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1sql.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1sql.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 1sql.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 1SQL; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1sql.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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