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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 with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 5te1.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC NBU None
2 6H3O FAD 0.921659
3 4Y9J FAD 1.0118
4 1RSG FAD 1.16279
5 3QVP FAD 1.37221
6 2IHU TP9 1.7452
7 5EB4 FAD 1.8797
8 4UP3 FAD 1.91083
9 3MVH WFE 2.04678
10 4GR5 APC 2.10526
11 5J5Z FAD 2.41935
12 5K0A FAD 2.42424
13 5YAK FMN 2.65152
14 2AE2 NAP 2.69231
15 2AE2 PTO 2.69231
16 6GAS FAD 2.71903
17 1C0I BE2 2.75482
18 1C0I FAD 2.75482
19 4MOP 2H5 2.89855
20 4JGT PYR 3.01003
21 5HS2 CTP 3.01724
22 4ZEV M6P 3.04054
23 1GR0 NAD 3.26975
24 3Q9T FAY 3.29289
25 5AR0 GB8 3.29949
26 2PZM UDP 3.33333
27 2PZM NAD 3.33333
28 1ZGS XMM 3.3557
29 6G3R ADP 3.42105
30 4HA6 FAD 3.54331
31 3QWB NDP 3.59281
32 4IPE ANP 3.61613
33 5U8U FAD 3.7422
34 2PI8 NAG NAG NAG NAG NAG NAG 3.76812
35 3LAD FAD 3.78151
36 5WS9 AMP 3.78947
37 3ZYR NAG NAG BMA MAN MAN NAG NAG 3.83142
38 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 3.83142
39 2Y4O DLL 3.83747
40 5LQ8 GB 3.90071
41 5OC1 FAD 3.98551
42 5ZRR 9J3 4.15094
43 1JPA ANP 4.16667
44 1BW9 PPY 4.21348
45 3GDN FAD 4.22265
46 3GDN HBX 4.22265
47 1C1X HFA 4.22535
48 1B8O IMH 4.22535
49 3SSO SAH 4.29594
50 1RM6 FAD 4.34783
51 2XWL CTP 4.4843
52 4ZRN NAD 4.48718
53 1SOX MTE 4.50644
54 5YSI NCA 4.60526
55 1GZF NIR 4.73934
56 3FJG 3PG 4.78088
57 3N7H DE3 4.8
58 3RYC GTP 4.8951
59 4POW OP1 4.90566
60 4WKB TDI 4.91803
61 2Q2V NAD 5.09804
62 2C6Q IMP 5.12821
63 2C6Q NDP 5.12821
64 2AUY NAG MAN MMA 5.15873
65 2PHW MAN MAN 5.15873
66 1Q8P MAN MMA 5.15873
67 2PHF MAN MAN 5.15873
68 2PHR MAN MAN BMA MAN 5.15873
69 1X1T NAD 5.38462
70 1H65 GDP 5.92593
71 1I52 CTP 6.35593
72 3JYN NDP 6.46154
73 6F97 FAD 6.59134
74 2J9C ATP 6.72269
75 5EOB 5QQ 6.89655
76 4YNU LGC 7.00525
77 1L5Y BEF 7.74194
78 3AKI AH8 7.90598
79 4IXH IMP 8.03324
80 2BO4 FLC 8.06045
81 4B7X NAP 8.63095
82 3NYC IAR 8.66142
83 3NYC FAD 8.66142
84 1XXA ARG 8.97436
85 3EWP APR 9.60452
86 4F8L AES 9.65517
87 3CW9 AMP 9.92064
88 5DXV NAP 10.2564
89 4Z0G 5GP 10.4116
90 1N07 FMN 10.4294
91 1N07 ADP 10.4294
92 3AD8 NAD 11.1111
93 3T3C 017 11.1111
94 2F5Z FAD 12.5
95 1V3S ATP 13.7931
96 5ODQ FAD 15
97 5TQZ GLC 16
98 4OOP DUP 17.4699
99 5O3Q CMP 17.5
Pocket No.: 2; Query (leader) PDB : 5TE1; Ligand: 7A2; Similar sites found with APoc: 121
This union binding pocket(no: 2) in the query (biounit: 5te1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2YIV YIV 1.06707
2 2WET FAD 1.36986
3 5XLS URA 1.37931
4 4D7E FAD 1.6317
5 5WKC FAD 1.77253
6 5HSA FAS 1.80995
7 5EZ7 FAD 2.04082
8 3WLE NAD 2.05279
9 1K4M NAD 2.34742
10 4GA6 AMP 2.53411
11 3X01 AMP 2.54453
12 2R4J FAD 2.59481
13 2R4J 13P 2.59481
14 1S7G APR 2.7668
15 1KGZ PRP 2.89855
16 4RSL FAD 2.92135
17 1MOQ GLP 2.98913
18 3W9F I3P 3.07692
19 3CGB FAD 3.125
20 1ON3 MCA 3.25048
21 3WQQ NDP 3.27869
22 3WQQ IB3 3.27869
23 6HOY TSN 3.31126
24 6HOY AR6 3.31126
25 2IHT TPP 3.31588
26 1JQ3 AAT 3.37838
27 2GJ8 ALF GDP 3.48837
28 3OVR 5SP 3.50877
29 5EYP GDP 3.5503
30 1V1A ADP 3.55987
31 3FPF TNA 3.74396
32 3FPF MTA 3.74396
33 4KP7 1UQ 3.74707
34 4KP7 NAP 3.74707
35 3L6R MLI 3.75723
36 4L8F MTX 3.84615
37 3B6R CRN 3.93701
38 1U6R IOM 3.94737
39 1E5D FMN 3.9801
40 3C1M ANP 4.01691
41 4C3Y ANB 4.15094
42 1SAZ ACP 4.19948
43 2B9W FAD 4.24528
44 5UAO FAD 4.25139
45 1KSK URA 4.2735
46 4ZRN UPG 4.48718
47 5EYY MDM 4.4898
48 3OIX FMN 4.63768
49 5I39 FAD 4.65686
50 5XFV FMN 4.79042
51 2BLE 5GP 4.90463
52 1KRR ACO 4.92611
53 4Q5M ROC 4.92611
54 4L2I FAD 4.94297
55 5JBX MLI 4.98084
56 1KNR FAD 5
57 2ZL4 ALA ALA ALA ALA 5.10204
58 2AR6 NAG MAN MAN MAN NAG 5.15873
59 1Q8Q MAN MMA 5.15873
60 2PHU MAN MAN MAN BMA MAN 5.15873
61 2PHT MAN MAN MAN BMA MAN 5.15873
62 2AR6 NAG MAN 5.15873
63 2PHW MAN MAN MAN BMA MAN MAN MAN 5.15873
64 5ZZ6 NAD 5.28846
65 6EJI UD2 5.36193
66 5N0J FAD 5.41311
67 6GAR FAD 5.44413
68 2JG1 ANP 5.45455
69 2Q0L FAD 5.46624
70 5FJN FAD 5.48246
71 5FJN BE2 5.48246
72 4EHQ GBL 6.08108
73 5YW5 ADE 6.14525
74 4YRY FAD 6.19658
75 4YRY NAD 6.19658
76 3ITJ FAD 6.21302
77 2O07 SPD 6.25
78 2O07 MTA 6.25
79 2Q1W NAD 6.30631
80 1TDF FAD 6.32911
81 1TDF NAP 6.32911
82 5HY1 WDL 6.42674
83 6EMU SAM 6.59898
84 4MIG G3F 6.79012
85 5J60 FAD 6.875
86 4CT7 TRP 7.03704
87 1B4B ARG 7.04225
88 1TE2 PGA 7.07965
89 5LXT GDP 7.55208
90 5LXT 7AK 7.55208
91 1TV5 FMN 7.67494
92 2PT9 2MH 7.78816
93 2PT9 S4M 7.78816
94 4NFE BEN 7.85024
95 3WGT FAD 8.06916
96 1X87 NAD 8.71143
97 2I7C AAT 8.83392
98 1BAI 0Q4 8.87097
99 2VVL FAD 9.49495
100 4YSX FAD 9.61539
101 16PK BIS 9.87952
102 3NWQ 2NC 10.101
103 2ZFZ ARG 10.1266
104 3ZNN 4WL 10.3746
105 3ZNN FAD 10.3746
106 1UWK NAD 10.5925
107 1UWK URO 10.5925
108 3MJY IJZ 10.6936
109 3MJY FMN 10.6936
110 3MWS 017 11.1111
111 1O5I NAD 11.245
112 1FFU FAD 11.6564
113 2AZC 3TL 12.1212
114 3DEF GDP 12.5954
115 1IY8 NAD 13.1086
116 3LU1 NAD 13.4615
117 3VPH NAD 14.8387
118 3VPH OXM 14.8387
119 5T2Z 017 15.1515
120 2D5Z L35 18.4397
121 1SIV PSI 19.1919
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