Receptor
PDB id Resolution Class Description Source Keywords
2IGA 1.95 Å EC: 1.13.11.15 STRUCTURE OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM B. FUS COMPLEX WITH REACTIVE INTERMEDIATES FORMED VIA IN CRYSTALLOW ITH 4-NITROCATECHOL AT LOW OXYGEN CONCENTRATIONS. BREVIBACTERIUM FUSCUM OXYGENASE EXTRADIOL FE(II) HOMOPROTOCATECHUATE ALKYLPEROINTERMEDIATE SUBSTRATE-SEMIQUINONE OPEN-RING PRODUCT OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF FE2+ DIOXYGENASE SUPEROXO, ALKYLPEROXO, AND BOUND PRODUCT INTERMEDIATES SCIENCE V. 316 453 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:701;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:700;
B:700;
C:700;
D:700;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FE2 A:500;
B:500;
C:500;
D:500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
GOL A:801;
A:811;
B:802;
B:804;
B:806;
B:809;
B:812;
B:813;
C:807;
C:808;
C:810;
D:803;
D:805;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
OXY C:600;
Invalid;
none;
submit data
31.999 O2 O=O
XX2 C:601;
Valid;
none;
submit data
154.1 C6 H4 N O4 C1=CC...
XX3 B:600;
D:600;
Valid;
Valid;
none;
none;
submit data
187.107 C6 H5 N O6 C1=CC...
XXP A:600;
Valid;
none;
submit data
187.107 C6 H5 N O6 C(=C/...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IGA 1.95 Å EC: 1.13.11.15 STRUCTURE OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM B. FUS COMPLEX WITH REACTIVE INTERMEDIATES FORMED VIA IN CRYSTALLOW ITH 4-NITROCATECHOL AT LOW OXYGEN CONCENTRATIONS. BREVIBACTERIUM FUSCUM OXYGENASE EXTRADIOL FE(II) HOMOPROTOCATECHUATE ALKYLPEROINTERMEDIATE SUBSTRATE-SEMIQUINONE OPEN-RING PRODUCT OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF FE2+ DIOXYGENASE SUPEROXO, ALKYLPEROXO, AND BOUND PRODUCT INTERMEDIATES SCIENCE V. 316 453 2007
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4Z6V - 4NC C6 H5 N O4 c1cc(c(cc1....
2 4GHE - 4NC C6 H5 N O4 c1cc(c(cc1....
3 4Z6S - 4SX C6 H6 O5 S c1cc(c(cc1....
4 4GHF - 4NC C6 H5 N O4 c1cc(c(cc1....
5 3ECK - XXG C6 H6 O6 S C1=CC(=O)C....
6 5BWH - DHY C8 H8 O4 c1cc(c(cc1....
7 4Z6U - 4NC C6 H5 N O4 c1cc(c(cc1....
8 4GHH - 4NC C6 H5 N O4 c1cc(c(cc1....
9 4Z6P - DHY C8 H8 O4 c1cc(c(cc1....
10 4Z6O - DHY C8 H8 O4 c1cc(c(cc1....
11 3OJK - 4NC C6 H5 N O4 c1cc(c(cc1....
12 4Z6Z - 4SX C6 H6 O5 S c1cc(c(cc1....
13 4Z6W - 4NC C6 H5 N O4 c1cc(c(cc1....
14 4Z6R - 4SX C6 H6 O5 S c1cc(c(cc1....
15 4GHD - DHY C8 H8 O4 c1cc(c(cc1....
16 1Q0C - DHY C8 H8 O4 c1cc(c(cc1....
17 4Z6T - 4SX C6 H6 O5 S c1cc(c(cc1....
18 4Z6Q - DHY C8 H8 O4 c1cc(c(cc1....
19 2IGA - XX2 C6 H4 N O4 C1=CC(=O)[....
20 4GHG - DHY C8 H8 O4 c1cc(c(cc1....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Z6V - 4NC C6 H5 N O4 c1cc(c(cc1....
2 4GHE - 4NC C6 H5 N O4 c1cc(c(cc1....
3 4Z6S - 4SX C6 H6 O5 S c1cc(c(cc1....
4 4GHF - 4NC C6 H5 N O4 c1cc(c(cc1....
5 3ECK - XXG C6 H6 O6 S C1=CC(=O)C....
6 5BWH - DHY C8 H8 O4 c1cc(c(cc1....
7 4Z6U - 4NC C6 H5 N O4 c1cc(c(cc1....
8 4GHH - 4NC C6 H5 N O4 c1cc(c(cc1....
9 4Z6P - DHY C8 H8 O4 c1cc(c(cc1....
10 4Z6O - DHY C8 H8 O4 c1cc(c(cc1....
11 3OJK - 4NC C6 H5 N O4 c1cc(c(cc1....
12 4Z6Z - 4SX C6 H6 O5 S c1cc(c(cc1....
13 4Z6W - 4NC C6 H5 N O4 c1cc(c(cc1....
14 4Z6R - 4SX C6 H6 O5 S c1cc(c(cc1....
15 4GHD - DHY C8 H8 O4 c1cc(c(cc1....
16 1Q0C - DHY C8 H8 O4 c1cc(c(cc1....
17 4Z6T - 4SX C6 H6 O5 S c1cc(c(cc1....
18 4Z6Q - DHY C8 H8 O4 c1cc(c(cc1....
19 2IGA - XX2 C6 H4 N O4 C1=CC(=O)[....
20 4GHG - DHY C8 H8 O4 c1cc(c(cc1....
21 1F1V - DHY C8 H8 O4 c1cc(c(cc1....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Z6V - 4NC C6 H5 N O4 c1cc(c(cc1....
2 4GHE - 4NC C6 H5 N O4 c1cc(c(cc1....
3 4Z6S - 4SX C6 H6 O5 S c1cc(c(cc1....
4 4GHF - 4NC C6 H5 N O4 c1cc(c(cc1....
5 3ECK - XXG C6 H6 O6 S C1=CC(=O)C....
6 5BWH - DHY C8 H8 O4 c1cc(c(cc1....
7 4Z6U - 4NC C6 H5 N O4 c1cc(c(cc1....
8 4GHH - 4NC C6 H5 N O4 c1cc(c(cc1....
9 4Z6P - DHY C8 H8 O4 c1cc(c(cc1....
10 4Z6O - DHY C8 H8 O4 c1cc(c(cc1....
11 3OJK - 4NC C6 H5 N O4 c1cc(c(cc1....
12 4Z6Z - 4SX C6 H6 O5 S c1cc(c(cc1....
13 4Z6W - 4NC C6 H5 N O4 c1cc(c(cc1....
14 4Z6R - 4SX C6 H6 O5 S c1cc(c(cc1....
15 4GHD - DHY C8 H8 O4 c1cc(c(cc1....
16 1Q0C - DHY C8 H8 O4 c1cc(c(cc1....
17 4Z6T - 4SX C6 H6 O5 S c1cc(c(cc1....
18 4Z6Q - DHY C8 H8 O4 c1cc(c(cc1....
19 2IGA - XX2 C6 H4 N O4 C1=CC(=O)[....
20 4GHG - DHY C8 H8 O4 c1cc(c(cc1....
21 1F1V - DHY C8 H8 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XX2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XX2 1 1
Ligand no: 2; Ligand: XX3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XX3 1 1
Ligand no: 3; Ligand: XXP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XXP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IGA; Ligand: XX3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2iga.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2IGA; Ligand: XX2; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 2iga.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GMV PEP 0.01585 0.41321 1.64384
2 3HQP OXL 0.02016 0.40879 2.46575
3 5XDT MB3 0.01863 0.40618 2.5974
4 4EE7 PIS 0.00003475 0.54576 2.63158
5 3ZGJ RMN 0.0001204 0.44046 3.0137
6 5NBW 8SK 0.004253 0.42114 3.15315
7 1RO7 CSF 0.01028 0.40955 3.4749
8 5I0U DCY 0.003659 0.4036 4.5
9 4UBS DIF 0.01984 0.40903 4.93151
10 2R5V HHH 0.001417 0.44333 5.04202
11 4QM9 CYS 0.01994 0.40291 5.78035
12 4UEC MGT 0.01787 0.40508 5.97826
13 3VV1 GAL FUC 0.008113 0.40823 7.5
14 1A78 TDG 0.009482 0.40855 8.95522
15 2P7Q GG6 0.0005087 0.41803 15.0376
16 2BOS GLA GAL GLC 0.002801 0.42497 16.1765
17 2BOS GLA GAL 0.003594 0.4141 16.1765
18 2ZI8 SDT 0.00002372 0.54064 36.6667
19 3HPY MCT 0.0000003087 0.53551 42.3948
Pocket No.: 3; Query (leader) PDB : 2IGA; Ligand: XX3; Similar sites found: 29
This union binding pocket(no: 3) in the query (biounit: 2iga.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F8I GLV 0.006394 0.42901 1.64384
2 2GMV PEP 0.02018 0.40788 1.64384
3 1IGW PYR 0.003672 0.44457 1.91781
4 2INV FRU FRU 0.01157 0.41706 1.91781
5 1O68 KIV 0.01998 0.4037 2.18182
6 2P1E LAC 0.009205 0.41842 2.2508
7 3HQP OXL 0.01563 0.4111 2.46575
8 4EE7 PIS 0.00006249 0.53003 2.63158
9 3ZGJ RMN 0.00004075 0.45076 3.0137
10 1SQI 869 0.001354 0.43712 3.0137
11 5NBW 8SK 0.004162 0.4237 3.15315
12 1MFD GLA MMA ABE 0.006884 0.40942 3.25581
13 4IPN 1FT 0.004385 0.42264 3.56164
14 2R5V HHH 0.0006436 0.46161 5.04202
15 4QM9 CYS 0.02062 0.40478 5.78035
16 3NW7 LGV 0.02463 0.40678 6.84039
17 2CM4 RCL 0.005576 0.41165 7.33333
18 3VV1 GAL FUC 0.01013 0.41765 7.5
19 4CNO 9PY 0.01466 0.41196 7.53968
20 5V3D FCN 0.0004348 0.40314 7.58621
21 1IIU RTL 0.009734 0.40087 8.04598
22 3K8L CEX 0.01649 0.40248 10.137
23 2P7Q GG6 0.0001553 0.43014 15.0376
24 2BOS GLA GAL 0.002324 0.43686 16.1765
25 2BOS GLA GAL GLC 0.002757 0.42921 16.1765
26 4JH6 FCN 0.0009852 0.40731 28.2609
27 1NKI PPF 0.001602 0.45922 35.5556
28 2ZI8 SDT 0.00001831 0.54894 36.6667
29 3HPY MCT 0.0000003962 0.52017 42.3948
Pocket No.: 4; Query (leader) PDB : 2IGA; Ligand: XXP; Similar sites found: 20
This union binding pocket(no: 4) in the query (biounit: 2iga.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GMV PEP 0.01302 0.41571 1.64384
2 3G5N PB2 0.04194 0.4225 2.19178
3 3LXK MI1 0.01218 0.41485 2.75229
4 3ZGJ RMN 0.000696 0.43039 3.0137
5 5NBW 8SK 0.006921 0.40683 3.15315
6 4Z3X 4KX 0.04723 0.41388 4.46927
7 4Z3X MTE 0.04643 0.41193 4.46927
8 5I0U DCY 0.005704 0.40624 4.5
9 2R5V HHH 0.007062 0.40643 5.04202
10 2XIQ MLC 0.02437 0.40262 5.47945
11 1GSA ADP 0.04095 0.40813 5.6962
12 1ZB6 DIN 0.01199 0.41654 6.84039
13 1ZB6 GST 0.01528 0.41267 6.84039
14 3FAL LO2 0.02559 0.40277 8.27068
15 2P7Q GG6 0.001844 0.41188 15.0376
16 2BOS GLA GAL 0.008149 0.42008 16.1765
17 2BOS GLA GAL GLC 0.01027 0.41 16.1765
18 1NKI PPF 0.009505 0.41372 35.5556
19 2ZI8 SDT 0.00003302 0.52767 36.6667
20 3HPY MCT 0.0000002457 0.57017 42.3948
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