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Receptor
PDB id Resolution Class Description Source Keywords
4NAO 1.65 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF EASH CLAVICEPS PURPUREA JELLY-ROLL FOLD FE BINDING OXIDOREDUCTASE
Ref.: CYCLOLIZATION OF D-LYSERGIC ACID ALKALOID PEPTIDES. CHEM.BIOL. V. 21 146 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:402;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:404;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
NA A:403;
Part of Protein;
none;
submit data
22.99 Na [Na+]
P6G A:401;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NAO 1.65 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF EASH CLAVICEPS PURPUREA JELLY-ROLL FOLD FE BINDING OXIDOREDUCTASE
Ref.: CYCLOLIZATION OF D-LYSERGIC ACID ALKALOID PEPTIDES. CHEM.BIOL. V. 21 146 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5M0T - AKG C5 H6 O5 C(CC(=O)O)....
2 5YBT - 8TC C26 H38 O6 C[C@@]12CC....
3 5YBN - AKG C5 H6 O5 C(CC(=O)O)....
4 5YBP - 8SX C26 H36 O7 C[C@@]12CC....
5 5YBQ - 8T0 C26 H34 O7 C[C@]12CC[....
6 5YBR - 8T9 C26 H32 O7 CC1=C2C[C@....
7 5YBO - 8SX C26 H36 O7 C[C@@]12CC....
8 5YBS - 8TC C26 H38 O6 C[C@@]12CC....
9 5ZM3 - AKG C5 H6 O5 C(CC(=O)O)....
10 5ZM4 - AKG C5 H6 O5 C(CC(=O)O)....
11 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
12 5OA4 - 58D C18 H18 N2 O3 CN1[C@H](C....
13 5DAV - 58J C18 H16 N2 O3 CN1/C(=Cc2....
14 5Y7T - AKG C5 H6 O5 C(CC(=O)O)....
15 5DAP - AKG C5 H6 O5 C(CC(=O)O)....
16 5YBL - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NAO; Ligand: AKG; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 4nao.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1OS7 TAU 1.06007
2 1OS7 AKG 1.06007
3 3NNF AKG 1.22699
4 5JFS 6K0 1.62338
5 5V1B 8UY 1.66667
6 4P7X YCP 1.71233
7 4P7X AKG 1.71233
8 5I0U DCY 2
9 1ODM ASV 2.14724
10 2X5W K2B 2.14724
11 4XYB NDP 2.14724
12 4CLI 5P8 2.14724
13 2BMB PMM 2.14724
14 3WG3 A2G GAL NAG FUC 2.24719
15 1UNB PN1 2.2508
16 1UNB AKG 2.2508
17 4OJ8 2TQ 2.38908
18 4OJ8 AKG 2.38908
19 6F6J SIN 2.45399
20 5F3I 5UJ 2.45399
21 2P5B OGA 2.45399
22 2OS2 OGA 2.45399
23 4LIT AKG 2.45399
24 3PP0 03Q 2.45399
25 2YBP 2HG 2.45399
26 5LY2 OGA 2.45399
27 4MP8 MLI 2.45399
28 4MP8 NAD 2.45399
29 6H8P OGA 2.45399
30 2Q8E OGA 2.45399
31 5FWE OGA 2.45399
32 4UF0 MMK 2.45399
33 6F6J CUW 2.45399
34 3H7J PPY 2.46914
35 1NX4 AKG 2.5641
36 3I51 45C 2.59259
37 5DJT FMN 2.75862
38 3PUA OGA 2.76074
39 5OX6 A1Z 2.77778
40 5L9B AKG 2.77778
41 3HQR OGA 2.84553
42 2VEG PMM 2.86624
43 5LUN ARG 3.06748
44 5LUN OGA 3.06748
45 5O9W AKG 3.06748
46 3ALN ANP 3.06748
47 1DRY AAG 3.08642
48 1DRY AKG 3.08642
49 4UXL 5P8 3.10559
50 3GJB AKG 3.1348
51 4JZR 4JR 3.24074
52 5FP3 3JI 3.37423
53 6F6D AKG 3.37423
54 4HSJ 6PC 3.44828
55 4J25 OGA 3.49345
56 2TPS TPS 3.52423
57 2PR5 FMN 3.78788
58 4RFR RHN 3.94089
59 1KRR ACO 3.94089
60 5C5T AKG 3.94737
61 5UQD AKG 3.98773
62 4L8V NAP 3.98773
63 5IQT AKG 4.12698
64 5IQT 6CU 4.12698
65 3TYZ PAB 4.28571
66 6FXR AKG 4.29448
67 6EXF LYS 4.29448
68 5KD6 LBU 4.29448
69 5IVE 6E8 4.29448
70 5KD6 6C7 4.29448
71 2WKQ FMN 4.29448
72 5X7Q GLC GLC GLC BGC 4.29448
73 4NPL AKG 4.4
74 2A1X AKG 4.54545
75 3P7N FMN 4.60123
76 1EYE PMM 4.64286
77 5EH0 5NW 4.65116
78 2V0U FMN 4.79452
79 3KV4 OGA 4.90798
80 4IGH FMN 4.90798
81 4IGH 1EA 4.90798
82 4IGH ORO 4.90798
83 4BG1 IVL 4.90798
84 4BG1 OGA 4.90798
85 5KR7 6X9 4.90798
86 3FON VAL ASN ASP ILE PHE GLU ALA ILE 5
87 1LN1 DLP 5.14019
88 4HK8 XYP XYP XYP XYP XYP XYP 5.29101
89 4OCT AKG 5.40541
90 2V58 LZJ 5.52147
91 5W75 SUC 5.52147
92 4IGQ THR M3L GLN 5.82822
93 4IGQ OGA 5.82822
94 2CJ9 SSA 5.82822
95 4EES FMN 6.08696
96 1GP6 SIN 6.13497
97 1GP6 DH2 6.13497
98 1GP6 QUE 6.13497
99 4Q0P 0MK 6.15385
100 2QRD ATP 6.18557
101 3KV5 OGA 6.44172
102 3MF2 AMP 6.44172
103 1LRH NLA 6.74847
104 2GQS C2R 6.75105
105 2HKA C3S 6.92308
106 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 7.14286
107 3ACL 3F1 7.43243
108 1QIN GIP 7.65027
109 2WA4 069 7.66871
110 1H2K OGA 7.66871
111 4B7E OGA 7.66871
112 2Y0I AKG 7.66871
113 2XUM OGA 7.66871
114 1H2M OGA 7.69231
115 3AVR OGA 7.97546
116 6FUL E7Z 7.97546
117 5DJU FMN 8.19672
118 3MPB FRU 8.28221
119 2FCU AKG 8.30671
120 4QCK ASD 8.58896
121 2IUW AKG 8.82353
122 5NCJ SIN 8.95522
123 5NCJ HL5 8.95522
124 1WBI BTN 9.30233
125 2C1Q BTN 10.3175
126 1TT8 PHB 10.3659
127 5JWP AKG 10.5263
128 3PUR 2HG 11.0429
129 3N9O OGA 11.0429
130 3N9P OGA 11.0429
131 3N9Q OGA 11.0429
132 1X0P FAD 12.5874
133 4QXB OGA 14.1104
134 2YG2 S1P 14.5349
135 6GBV FMN 15.0685
136 5DKK FMN 15.1724
137 3W21 AKG 16.1172
138 4BX7 B4F 17.1875
139 4XAC AKG 19.4444
140 5I8T LAC 22.3464
141 5L9V OGA 26.3158
142 3P3N AKG 30
143 5EPA AKG 34.4086
Pocket No.: 2; Query (leader) PDB : 4NAO; Ligand: AKG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nao.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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