Receptor
PDB id Resolution Class Description Source Keywords
5IQT 2.4 Å NON-ENZYME: OTHER WELO5 BOUND TO FE(II), CL, 2-OXOGLUTARATE, AND 12-EPIFISCHER HAPALOSIPHON WELWITSCHII UTEX B 1830 METALLOENZYME HALOGENASE 2-OXOGLUTARATE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HALOGENATION BY IRON- AND 2-OXO-GLUTARATE-DEPENDENT ENZYME WELO5. NAT.CHEM.BIOL. V. 12 636 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 C:301;
B:301;
A:301;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
6CU B:304;
A:304;
Valid;
Valid;
none;
none;
submit data
306.445 C21 H26 N2 CC[C@...
CL B:302;
A:302;
C:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
AKG B:303;
A:303;
C:303;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IQT 2.4 Å NON-ENZYME: OTHER WELO5 BOUND TO FE(II), CL, 2-OXOGLUTARATE, AND 12-EPIFISCHER HAPALOSIPHON WELWITSCHII UTEX B 1830 METALLOENZYME HALOGENASE 2-OXOGLUTARATE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HALOGENATION BY IRON- AND 2-OXO-GLUTARATE-DEPENDENT ENZYME WELO5. NAT.CHEM.BIOL. V. 12 636 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6CU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6CU 1 1
Ligand no: 2; 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 : 5IQT; Ligand: AKG; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 5iqt.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PUR 2HG 0.002469 0.45634 1.90476
2 2J07 FAD 0.02813 0.4023 2.22222
3 2J07 HDF 0.02813 0.4023 2.22222
4 4IE6 UN9 0.00007505 0.43425 2.85714
5 5C3R AKG 0.003319 0.4198 2.85714
6 5C3R HMU 0.003319 0.4198 2.85714
7 1GP6 QUE 0.003626 0.41939 3.08989
8 1GP6 SIN 0.004191 0.41509 3.08989
9 1GP6 DH2 0.004191 0.41509 3.08989
10 5F3I 5UJ 0.001274 0.46823 3.1746
11 3OPT AKG 0.002961 0.45138 3.1746
12 2Q8C AKG 0.0163 0.4095 3.1746
13 4NPL AKG 0.0001005 0.42154 3.2
14 3AVR OGA 0.00004976 0.54502 3.49206
15 5C5T AKG 0.0008744 0.47074 3.49206
16 3AVS OGA 0.00001538 0.45745 3.49206
17 1OS7 TAU 0.000895 0.43656 3.53357
18 1OS7 AKG 0.000895 0.43656 3.53357
19 4ZXA H8N 0.0125 0.41322 3.57143
20 3NW7 LGV 0.01957 0.40574 3.58306
21 4OCT AKG 0.00005043 0.45235 3.6036
22 1OIJ AKG 0.00001565 0.41129 3.65448
23 4JZR 4JR 0.00665 0.4269 3.7037
24 2JIG PD2 0.00004159 0.44341 4.01786
25 1ODM ASV 0.004927 0.41205 4.12698
26 1GQG DCD 0.005628 0.40629 4.44444
27 1W6O LAT 0.0284 0.40633 4.47761
28 2RDQ AKG 0.0009944 0.43662 4.51389
29 5DRB 5FJ 0.01419 0.41225 4.811
30 1TT8 PHB 0.004079 0.41716 4.87805
31 5FP3 3JI 0.000365 0.45716 5.07937
32 4P5Z Q7M 0.01063 0.41133 5.07937
33 4U63 FAD 0.007731 0.40791 5.07937
34 4BQY FNT 0.00001591 0.51056 5.15873
35 3HQR OGA 0.00003935 0.46331 5.28455
36 5A3T MMK 0.001051 0.44898 5.39683
37 4RFR RHN 0.003472 0.40789 5.41872
38 4GJY OGA 0.0006227 0.48661 6.38298
39 5BVE 4VG 0.03812 0.40142 6.66667
40 5HV0 AKG 0.00002929 0.46944 7.37327
41 4XCB HY0 0.000201 0.47402 8.04598
42 4XCB AKG 0.000128 0.4227 8.04598
43 5IVE 6E8 0.004781 0.41983 9.20635
44 4P7X AKG 0.0002633 0.44764 10.9589
45 4P7X YCP 0.0002633 0.44764 10.9589
46 1DRY AKG 0.009599 0.40239 11.746
47 1DRY AAG 0.009599 0.40239 11.746
48 2XMY CDK 0.03575 0.40462 13.0872
49 5FLJ QUE 0.004104 0.4104 13.4409
50 2GC0 PAN 0.00537 0.41056 21.2766
51 5TFZ 7BC 0.0002264 0.42037 28
Pocket No.: 2; Query (leader) PDB : 5IQT; Ligand: 6CU; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 5iqt.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PUR 2HG 0.004281 0.44887 1.90476
2 4IE6 UN9 0.0001754 0.43618 2.85714
3 5C3R HMU 0.004397 0.41968 2.85714
4 5C3R AKG 0.004397 0.41968 2.85714
5 4M26 SIN 0.005288 0.40292 2.85714
6 4M26 ZZU 0.005288 0.40292 2.85714
7 5F3I 5UJ 0.01345 0.41144 3.1746
8 2Q8C AKG 0.02416 0.40501 3.1746
9 4NPL AKG 0.00007247 0.40487 3.2
10 3AVR OGA 0.00006292 0.54656 3.49206
11 5C5T AKG 0.001422 0.46588 3.49206
12 3AVS OGA 0.0001734 0.40146 3.49206
13 1OS7 TAU 0.0008485 0.44334 3.53357
14 1OS7 AKG 0.0008485 0.44334 3.53357
15 4ZXA H8N 0.0138 0.41598 3.57143
16 4OCT AKG 0.00009687 0.42248 3.6036
17 4JZR 4JR 0.01046 0.42208 3.7037
18 2JIG PD2 0.00009717 0.41198 4.01786
19 1W6O LAT 0.03225 0.41002 4.47761
20 2RDQ AKG 0.0004729 0.43499 4.51389
21 5FP3 3JI 0.0002985 0.44566 5.07937
22 4BQY FNT 0.00002653 0.50808 5.15873
23 3HQR OGA 0.00004185 0.44132 5.28455
24 5A3T MMK 0.0007392 0.4443 5.39683
25 2WBP ZZU 0.005874 0.40087 6.34921
26 2WBP SIN 0.005874 0.40087 6.34921
27 4GJY OGA 0.001172 0.47715 6.38298
28 5HV0 AKG 0.00004397 0.43865 7.37327
29 4XCB HY0 0.000318 0.453 8.04598
30 5IVE 6E8 0.006689 0.40428 9.20635
31 4P7X AKG 0.0006008 0.41427 10.9589
32 4P7X YCP 0.0006008 0.41427 10.9589
33 2INV FRU FRU 0.03616 0.40042 11.4286
34 1DRY AAG 0.002423 0.41839 11.746
35 1DRY AKG 0.002423 0.41839 11.746
36 2GC0 PAN 0.004046 0.4213 21.2766
Pocket No.: 3; Query (leader) PDB : 5IQT; Ligand: AKG; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 5iqt.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WSA 646 0.02319 0.41244 2.22222
2 2WSA MYA 0.02319 0.41244 2.22222
3 4MIB 28M 0.03025 0.40135 3.80952
4 3FW3 ETS 0.02305 0.40218 5.26316
5 2WBP SIN 0.005452 0.40381 6.34921
6 2WBP ZZU 0.005452 0.40381 6.34921
7 2INV FRU FRU 0.03838 0.40042 11.4286
Pocket No.: 4; Query (leader) PDB : 5IQT; Ligand: 6CU; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 5iqt.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XCB AKG 0.000148 0.40774 8.04598
2 5TFZ 7BC 0.0003548 0.40167 28
Pocket No.: 5; Query (leader) PDB : 5IQT; Ligand: AKG; 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: 5iqt.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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