Receptor
PDB id Resolution Class Description Source Keywords
2RDQ 1.31 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PTLH WITH FE/ALPHA KETOGLUTARATE BOUND STREPTOMYCES AVERMITILIS DOUBLE STRANDED BARREL HELIX DIOXYGENASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE NON-HEME IRON DIOXYGENASE PENTALENOLACTONE BIOSYNTHESIS. J.BIOL.CHEM. V. 282 36552 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:269;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE A:1;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
MG A:267;
A:268;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RDQ 1.31 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PTLH WITH FE/ALPHA KETOGLUTARATE BOUND STREPTOMYCES AVERMITILIS DOUBLE STRANDED BARREL HELIX DIOXYGENASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE NON-HEME IRON DIOXYGENASE PENTALENOLACTONE BIOSYNTHESIS. J.BIOL.CHEM. V. 282 36552 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2RDR - OGA C4 H5 N O5 C(C(=O)O)N....
2 2RDS - OGA C4 H5 N O5 C(C(=O)O)N....
3 2RDN - AKG C5 H6 O5 C(CC(=O)O)....
4 2RDQ - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2RDR - OGA C4 H5 N O5 C(C(=O)O)N....
2 2RDS - OGA C4 H5 N O5 C(C(=O)O)N....
3 2RDN - AKG C5 H6 O5 C(CC(=O)O)....
4 2RDQ - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2RDR - OGA C4 H5 N O5 C(C(=O)O)N....
2 2RDS - OGA C4 H5 N O5 C(C(=O)O)N....
3 2RDN - AKG C5 H6 O5 C(CC(=O)O)....
4 2RDQ - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 OOG 0.5 0.947368
3 69O 0.458333 0.714286
4 2IT 0.423077 0.615385
5 SHF 0.416667 0.666667
6 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RDQ; Ligand: AKG; Similar sites found: 108
This union binding pocket(no: 1) in the query (biounit: 2rdq.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GGZ BTN 0.01595 0.40164 None
2 4OPC PGT 0.04257 0.41515 1.73611
3 4IGQ THR M3L GLN 0.002812 0.40546 1.73611
4 3PD6 PMP 0.01595 0.40164 1.73611
5 5C5T AKG 0.0001048 0.51878 1.75439
6 3BRN SRO 0.01741 0.41339 1.91083
7 5FP3 3JI 0.0001233 0.46316 2.08333
8 1GP6 QUE 0.001632 0.43079 2.08333
9 1GP6 SIN 0.003792 0.4136 2.08333
10 2FN1 PYR 0.02381 0.40291 2.08333
11 4JH6 FCN 0.01288 0.41428 2.17391
12 2G30 ALA ALA PHE 0.003889 0.42488 2.32558
13 3P3N AKG 0.00007188 0.53614 2.43056
14 2WA4 069 0.00002748 0.53315 2.43056
15 4B7E OGA 0.0001143 0.52667 2.43056
16 2Y0I AKG 0.0001546 0.5203 2.43056
17 4D4U FUC GAL NDG FUC 0.004924 0.43048 2.43056
18 1ODM ASV 0.002578 0.42072 2.43056
19 4BG1 IVL 0.003002 0.41273 2.43056
20 4D4U FUC NDG GAL FUC 0.01731 0.41043 2.43056
21 2XUM OGA 0.00006041 0.40815 2.43056
22 3MPB FRU 0.01113 0.40531 2.43902
23 1OS7 AKG 0.0006586 0.44424 2.4735
24 1OS7 TAU 0.0006586 0.44424 2.4735
25 5JSP DQY 0.003566 0.44911 2.48756
26 3MTX PGT 0.005092 0.41665 2.64901
27 1DRY AAG 0.0004037 0.45836 2.77778
28 4YRD 3IT 0.002599 0.45152 2.77778
29 5KR7 6X9 0.002155 0.44309 2.77778
30 2VFT SOR 0.004524 0.43227 2.77778
31 1DRY AKG 0.0004037 0.42093 2.77778
32 3W21 AKG 0.00006672 0.40163 2.9304
33 2A1L PCW 0.01662 0.40536 2.96296
34 1Z03 OCH 0.01522 0.41506 3.125
35 3H7J PPY 0.002266 0.43748 3.29218
36 2Q8C AKG 0.0001951 0.51616 3.47222
37 5FWE OGA 0.0002649 0.5087 3.47222
38 5LY2 OGA 0.0003212 0.50442 3.47222
39 5F3I 5UJ 0.002161 0.4538 3.47222
40 2ET1 GLV 0.0006545 0.48799 3.48259
41 5TPU TYD 0.003833 0.44176 3.59712
42 5BVB DOG 0.01933 0.4014 3.78788
43 1XE7 GUN 0.006767 0.43527 3.94089
44 2XOM GAL GAL GAL 0.007565 0.41433 3.94737
45 5TFZ 7BC 0.0004558 0.48689 4
46 4WOE ADP 0.004303 0.44586 4.16667
47 3N9O OGA 0.003998 0.44369 4.16667
48 3PUR 2HG 0.005457 0.43977 4.16667
49 5V1B 8UY 0.005709 0.437 4.16667
50 3PE2 E1B 0.01999 0.40255 4.16667
51 4GJY OGA 0.0000687 0.53755 4.25532
52 3KFF XBT 0.01051 0.42335 4.32099
53 4MNS 2AX 0.01645 0.40894 4.40252
54 1UNB AKG 0.00001426 0.46638 4.51389
55 1UNB PN1 0.00001736 0.4518 4.51389
56 5IQT AKG 0.0009944 0.43662 4.51389
57 5IQT 6CU 0.0004729 0.43499 4.51389
58 4P7X YCP 0.005286 0.41268 4.51389
59 5H9Q TD2 0.01821 0.40665 4.51613
60 2YMZ LAT 0.004377 0.4378 4.61538
61 4IE6 UN9 0.00008929 0.43606 4.84848
62 3AVR OGA 0.00001985 0.56717 4.86111
63 4OJ8 AKG 0.0001238 0.47512 4.86111
64 3PUA OGA 0.001714 0.46462 4.86111
65 4OJ8 2TQ 0.0002536 0.45071 4.86111
66 3AVS OGA 0.00002532 0.44574 4.86111
67 4RFR RHN 0.0002592 0.44719 4.92611
68 1NX4 AKG 0.00006671 0.41918 5.12821
69 5FWJ MMK 0.00128 0.4645 5.20833
70 5FQ0 FLC 0.02419 0.40503 5.26316
71 5ML3 DL3 0.01289 0.4046 5.36913
72 5A3T MMK 0.0001984 0.47657 5.55556
73 4JZR 4JR 0.00411 0.43915 5.55556
74 4IAW LIZ 0.009753 0.41597 5.85106
75 4OCT AKG 0.0007163 0.47129 5.85586
76 3R75 PYR 0.00704 0.43546 5.90278
77 3KV5 OGA 0.004569 0.43626 6.25
78 2IUW AKG 0.000329 0.41228 6.72269
79 5LUN OGA 0.00002611 0.55705 7.29167
80 5LUN ARG 0.0002274 0.43681 7.29167
81 4NPL AKG 0.0003046 0.4014 7.6
82 5UQD AKG 0.0009162 0.47675 7.69231
83 2GC0 PAN 0.002728 0.42545 7.97872
84 3HQR OGA 0.0006063 0.41153 8.94309
85 3OPT AKG 0.0009488 0.4791 9.375
86 5AIG VPR 0.02462 0.4001 9.6
87 5L9V OGA 0.0003902 0.48414 10.3175
88 5L9B AKG 0.0004057 0.48331 10.3175
89 4BQY FNT 0.001474 0.42935 10.3175
90 5DG2 GAL GLC 0.006222 0.42777 10.3704
91 5M0T AKG 0.0001061 0.53368 10.7639
92 2XG5 EC5 0.03376 0.40243 11.0092
93 2XG5 EC2 0.03376 0.40243 11.0092
94 3QRC SCR 0.00198 0.43522 12.1019
95 4J25 OGA 0.000001882 0.4546 12.6638
96 1KJ1 MAN 0.01448 0.41519 12.844
97 4CCO OGA 0.001098 0.47376 15.9722
98 4CCN OGA 0.0002974 0.50793 16.6667
99 4WVW SLT 0.004619 0.44026 16.6667
100 4Y3O OGA 0.0003061 0.50618 17.0139
101 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.002058 0.42694 17.6991
102 3KV4 OGA 0.001988 0.46218 18.75
103 1H2M OGA 0.00005858 0.54104 19.2308
104 4XAC AKG 0.00002627 0.56089 19.4444
105 3NNF AKG 0.0000004561 0.45975 21.5278
106 1H2K OGA 0.00006191 0.53959 21.9512
107 2FCU AKG 0.0000007098 0.47274 22.9167
108 5EPA AKG 0.00002848 0.43699 34.4086
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