Receptor
PDB id Resolution Class Description Source Keywords
5TE1 2.25 Å EC: 2.3.3.8 C20S, C293G MUTANT N-TERMINAL HUMAN ATP CITRATE LYASE BOUND HYDROXYCITRATE HOMO SAPIENS ATP GRASP DOMAIN 4R HYDROXYCITRATE TRANSFERASE
Ref.: BINDING OF HYDROXYCITRATE TO HUMAN ATP-CITRATE LYAS ACTA CRYSTALLOGR D STRUCT V. 73 660 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:903;
A:903;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PO4 B:902;
A:902;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
7A2 A:901;
B:901;
Valid;
Valid;
none;
none;
submit data
208.123 C6 H8 O8 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TE1 2.25 Å EC: 2.3.3.8 C20S, C293G MUTANT N-TERMINAL HUMAN ATP CITRATE LYASE BOUND HYDROXYCITRATE HOMO SAPIENS ATP GRASP DOMAIN 4R HYDROXYCITRATE TRANSFERASE
Ref.: BINDING OF HYDROXYCITRATE TO HUMAN ATP-CITRATE LYAS ACTA CRYSTALLOGR D STRUCT V. 73 660 2017 BIOL
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TE1 - 7A2 C6 H8 O8 C(C(=O)O)[....
2 3PFF - TLA C4 H6 O6 [C@@H]([C@....
3 5TEQ - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TE1 - 7A2 C6 H8 O8 C(C(=O)O)[....
2 3PFF - TLA C4 H6 O6 [C@@H]([C@....
3 5TEQ - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TE1 - 7A2 C6 H8 O8 C(C(=O)O)[....
2 3PFF - TLA C4 H6 O6 [C@@H]([C@....
3 5TEQ - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7A2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7A2 1 1
2 7A3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TE1; Ligand: 7A2; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 5te1.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QVP FAD 0.02723 0.42167 1.37221
2 2IHU TP9 0.04784 0.40122 1.7452
3 5EB4 FAD 0.03194 0.41534 1.8797
4 4GR5 APC 0.01116 0.41387 2.10526
5 1ZMD FAD 0.01161 0.44174 2.53165
6 2AE2 NAP 0.04942 0.40503 2.69231
7 2AE2 PTO 0.04942 0.40503 2.69231
8 5F1X ATP 0.02131 0.41439 3
9 5HS2 CTP 0.01652 0.40159 3.01724
10 4ZEV M6P 0.0133 0.40415 3.04054
11 5AR0 GB8 0.01228 0.41697 3.29949
12 2PZM NAD 0.04529 0.4096 3.33333
13 2PZM UDP 0.04529 0.4096 3.33333
14 4HA6 FAD 0.0211 0.42769 3.54331
15 3QWB NDP 0.01077 0.43107 3.59281
16 2PI8 NAG NAG NAG NAG NAG NAG 0.02491 0.40964 3.76812
17 3LAD FAD 0.03871 0.41251 3.78151
18 3ZYR NAG NAG BMA MAN MAN NAG NAG 0.008677 0.42289 3.83142
19 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 0.008873 0.42241 3.83142
20 2Y4O DLL 0.0262 0.40179 3.83747
21 1BW9 PPY 0.01326 0.40421 4.21348
22 3GDN FAD 0.03469 0.41594 4.22265
23 3GDN HBX 0.04449 0.41594 4.22265
24 1C1X HFA 0.01095 0.40604 4.22535
25 1B8O IMH 0.02597 0.40483 4.22535
26 3SSO SAH 0.03449 0.41353 4.29594
27 2XWL CTP 0.01344 0.40797 4.4843
28 3N7H DE3 0.009252 0.45209 4.8
29 2Y4N DLL 0.03419 0.40246 4.80549
30 3RYC GTP 0.01186 0.42889 4.8951
31 2C6Q IMP 0.01359 0.41782 5.12821
32 2AUY NAG MAN MMA 0.00303 0.41095 5.15873
33 2PHW MAN MAN 0.005405 0.40956 5.15873
34 2PHF MAN MAN 0.007289 0.40429 5.15873
35 2PHR MAN MAN BMA MAN 0.01084 0.40138 5.15873
36 2HQU DUP 0.01983 0.40317 6.09756
37 4TXJ THM 0.03647 0.40217 6.41892
38 2J9C ATP 0.02503 0.40565 6.72269
39 3KRR DQX 0.03581 0.42574 6.77966
40 5EOB 5QQ 0.04848 0.41317 6.89655
41 4YNU LGC 0.03219 0.42161 7.00525
42 1XXA ARG 0.004751 0.41175 8.97436
43 5DXV NAP 0.02016 0.40608 10.2564
44 1N07 FMN 0.01053 0.43278 10.4294
45 1N07 ADP 0.005129 0.43062 10.4294
46 3AD8 NAD 0.03663 0.40643 11.1111
47 3T3C 017 0.03507 0.40066 11.1111
48 2F5Z FAD 0.01661 0.43418 12.5
49 1V3S ATP 0.005509 0.43097 13.7931
50 5ODQ FAD 0.02743 0.42066 15
51 4OOP DUP 0.01518 0.41232 17.4699
Pocket No.: 2; Query (leader) PDB : 5TE1; Ligand: 7A2; Similar sites found: 60
This union binding pocket(no: 2) in the query (biounit: 5te1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WET FAD 0.02267 0.42427 1.36986
2 4D7E FAD 0.04489 0.40367 1.6317
3 5EZ7 FAD 0.03403 0.41295 2.04082
4 1K4M NAD 0.03109 0.40212 2.34742
5 4GA6 AMP 0.01476 0.40596 2.53411
6 3X01 AMP 0.01257 0.40521 2.54453
7 2R4J FAD 0.02787 0.42724 2.59481
8 2R4J 13P 0.02787 0.42724 2.59481
9 4TTB FMN 0.01327 0.40826 2.64151
10 1S7G APR 0.02493 0.41425 2.7668
11 1KGZ PRP 0.00996 0.40804 2.89855
12 4RSL FAD 0.02715 0.41539 2.92135
13 3CGB FAD 0.02308 0.42014 3.125
14 1LYX PGA 0.03521 0.40836 3.22581
15 3WQQ IB3 0.03498 0.41407 3.27869
16 3WQQ NDP 0.03498 0.41407 3.27869
17 3Q9T FAY 0.04158 0.40641 3.29289
18 1JQ3 AAT 0.04325 0.40154 3.37838
19 5EYP GDP 0.01684 0.4172 3.5503
20 4KP7 1UQ 0.03733 0.4142 3.74707
21 4KP7 NAP 0.04318 0.41382 3.74707
22 3C1M ANP 0.01366 0.4095 4.01691
23 4C3Y ANB 0.04992 0.40959 4.15094
24 2B9W FAD 0.03906 0.4211 4.24528
25 5UAO FAD 0.02543 0.42069 4.25139
26 1RM6 FAD 0.02381 0.42223 4.34783
27 3OIX FMN 0.01906 0.40885 4.63768
28 5I39 FAD 0.02542 0.41885 4.65686
29 4Q5M ROC 0.03574 0.40377 4.92611
30 1KNR FAD 0.02625 0.41995 5
31 2AR6 NAG MAN 0.00295 0.436 5.15873
32 2AR6 NAG MAN MAN MAN NAG 0.006215 0.42649 5.15873
33 1Q8Q MAN MMA 0.009076 0.4142 5.15873
34 2PHU MAN MAN MAN BMA MAN 0.009672 0.40627 5.15873
35 2PHW MAN MAN MAN BMA MAN MAN MAN 0.01224 0.40136 5.15873
36 5FJN BE2 0.01944 0.43129 5.48246
37 5FJN FAD 0.01745 0.43129 5.48246
38 3KA2 2NC 0.0352 0.41947 5.91133
39 4YRY NAD 0.04996 0.41379 6.19658
40 4YRY FAD 0.03668 0.41379 6.19658
41 5J60 FAD 0.02487 0.42121 6.875
42 3WGT QSC 0.03841 0.41737 8.06916
43 3WGT FAD 0.03724 0.41737 8.06916
44 1X87 NAD 0.02153 0.40615 8.71143
45 1BAI 0Q4 0.0345 0.40103 8.87097
46 4YSX FAD 0.03807 0.41207 9.61539
47 16PK BIS 0.04095 0.41034 9.87952
48 3NWQ 2NC 0.01582 0.4199 10.101
49 2ZFZ ARG 0.04046 0.41387 10.1266
50 3ZNN FAD 0.04319 0.41929 10.3746
51 3ZNN 4WL 0.04319 0.41929 10.3746
52 1UWK URO 0.03591 0.41672 10.5925
53 1UWK NAD 0.03591 0.41672 10.5925
54 3MJY IJZ 0.03044 0.40857 10.6936
55 3MJY FMN 0.03044 0.40857 10.6936
56 3MWS 017 0.02274 0.41411 11.1111
57 1O5I NAD 0.01133 0.41535 11.245
58 3DEF GDP 0.01644 0.4017 12.5954
59 5T2Z 017 0.02084 0.41368 15.1515
60 1SIV PSI 0.03859 0.40311 19.1919
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