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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 with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 2iga.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6C4A PYR 1.64384
2 1IGW PYR 1.91781
3 2INV FRU FRU 1.91781
4 4B7X NAP 2.08333
5 1TFZ 869 2.19178
6 6GN6 MAL 2.19178
7 2P1E LAC 2.2508
8 1J0D 5PA 2.34604
9 5A5W GUO 2.37154
10 4P5Z Q7M 2.49307
11 3E85 BSU 2.53165
12 5XDT MB3 2.5974
13 4EE7 PIS 2.63158
14 2A1X AKG 2.92208
15 3ZGJ RMN 3.0137
16 4X3R 686 3.0137
17 1SQI 869 3.0137
18 1EM6 NBG 3.0137
19 4IP7 FLC 3.28767
20 2X32 OTP 3.35196
21 5K2M ADP 3.77358
22 4B1M FRU FRU 3.78378
23 2OJW ADP 3.83562
24 1PVN MZP 3.83562
25 5LX9 OLB 3.87324
26 4ZU4 4TG 4.05405
27 5NKB 8ZT 4.24837
28 3O2K DST 4.38356
29 5A89 ADP 4.48718
30 5A89 FMN 4.48718
31 5I0U DCY 4.5
32 2XVD AS6 4.63576
33 3LN0 52B 4.65753
34 1H8S AIC 4.7619
35 3VPD ANP 4.98221
36 3GM5 CIT 5.03145
37 2R5V HHH 5.04202
38 5E9G GLV 5.47945
39 2XIQ MLC 5.47945
40 2XIB DFU 5.47945
41 5WKC AUJ 6.0274
42 3QVV 3QV 6.1017
43 3QVV A3P 6.1017
44 1ZB6 GST 6.84039
45 1ZB6 DIN 6.84039
46 1MH5 HAL 6.84932
47 2WA4 069 6.87679
48 2CM4 RCL 7.33333
49 5V3D FCN 7.58621
50 5TO8 7FM 7.80142
51 4K7O EKZ 8.33333
52 5ETR APC 8.69565
53 5ETR 5RW 8.69565
54 1QIN GIP 10.929
55 2P7Q GG6 15.0376
56 2UX9 FMN 15.942
57 2BOS GLA GAL 16.1765
58 5IVE 6E8 16.6667
59 2WL9 MBD 18.0328
60 4R3U 3KK 22.7848
61 4JH6 FCN 28.2609
62 1LGT BP3 34.6801
63 1NKI PPF 35.5556
64 2ZI8 SDT 36.6667
65 1KW6 BPY 37.6712
66 3HPY MCT 42.3948
Pocket No.: 2; Query (leader) PDB : 2IGA; Ligand: XX2; Similar sites found with APoc: 80
This union binding pocket(no: 2) in the query (biounit: 2iga.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1OFZ FUL 0.961538
2 1OFZ FUC 0.961538
3 2GMV PEP 1.64384
4 5H06 MAL 1.91781
5 4D1J DGJ 2.19178
6 1TFZ 869 2.19178
7 1UU6 BGC BGC BGC BGC 2.23214
8 3HQP OXL 2.46575
9 1VJ7 GDP 2.46575
10 5XDT MB3 2.5974
11 4EE7 PIS 2.63158
12 3ZGJ RMN 3.0137
13 1SQI 869 3.0137
14 5NBW 8SK 3.15315
15 4GLW NMN 3.27869
16 1RO7 CSF 3.4749
17 1W78 PD8 3.5545
18 6CGZ HL6 3.90071
19 2HZQ STR 4.02299
20 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 4.08163
21 1A05 IPM 4.18994
22 1MEX RAC 4.22535
23 3O2K DST 4.38356
24 1G3M A3P 4.42177
25 1G3M PCQ 4.42177
26 5I0U DCY 4.5
27 6EWZ GTP 4.64135
28 4KCT PYR 4.65753
29 4NSQ COA 4.73684
30 4UBS DIF 4.93151
31 3GM5 CIT 5.03145
32 2R5V HHH 5.04202
33 4H6B 10Y 5.12821
34 5EO8 TFU 5.14469
35 3WUD GLC GAL 5.14706
36 4L6T GAL NGA GAL BGC SIA 5.35714
37 3HZL 6PC 5.47945
38 2YNE NHW 5.75342
39 2YNE YNE 5.75342
40 4QM9 CYS 5.78035
41 4UEC MGT 5.97826
42 1E8G FCR 6.0274
43 1E8G FAD 6.0274
44 2WPB ZZI 6.25
45 1FFU CDP 6.30137
46 1IS3 LAT 6.66667
47 3A76 SPD 6.81818
48 5JWP AKG 6.81818
49 1MH5 HAL 6.84932
50 3P3N AKG 6.87679
51 1H2M OGA 6.87679
52 2XUM OGA 6.87679
53 1H2K OGA 6.87679
54 4B7E OGA 6.87679
55 3VV1 GAL FUC 7.5
56 5V3D FCN 7.58621
57 2OZ5 7XY 7.77027
58 2XOM GAL GAL GAL 7.89474
59 5JSP DQY 7.9602
60 4K7O EKZ 8.33333
61 4KFU ACP 8.49057
62 1A78 TDG 8.95522
63 5X7Q GLC GLC GLC GLC 9.31507
64 5X7Q GLC GLC GLC GLC GLC 9.31507
65 1JQY A32 10.6796
66 1QIN GIP 10.929
67 3PNA CMP 14.2857
68 2P7Q GG6 15.0376
69 3OCP CMP 15.8273
70 5C8W PCG 16.0839
71 2BOS GLA GAL GLC 16.1765
72 2BOS GLA GAL 16.1765
73 2WL9 MBD 18.0328
74 5VKI THR NGA GAL NAG 18.125
75 4JH6 FCN 28.2609
76 3OYW TDG 32.0896
77 1LGT BP3 34.6801
78 2ZI8 SDT 36.6667
79 1KW6 BPY 37.6712
80 3HPY MCT 42.3948
Pocket No.: 3; Query (leader) PDB : 2IGA; Ligand: XX3; Similar sites found with APoc: 56
This union binding pocket(no: 3) in the query (biounit: 2iga.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2GMV PEP 1.64384
2 1X8J A3P 1.7094
3 1O68 KIV 2.18182
4 4D1J DGJ 2.19178
5 3HQP OXL 2.46575
6 1VJ7 GPX 2.46575
7 3ROE THM 2.64151
8 5F3I 5UJ 3.05556
9 5NBW 8SK 3.15315
10 1MFD GLA MMA ABE 3.25581
11 4GLW NMN 3.27869
12 2Q6B HR2 3.28767
13 5YX4 HCC 3.44828
14 4IPN 1FT 3.56164
15 4K6B GLU 3.72671
16 6CGZ HL6 3.90071
17 2HZQ STR 4.02299
18 3AXX CBI 4.10959
19 6A1G 9OL 4.16667
20 1MEX RAC 4.22535
21 1I82 BGC BGC 4.2328
22 3W8X FTK 4.38356
23 1G3M A3P 4.42177
24 1G3M PCQ 4.42177
25 4H6B 10Y 5.12821
26 5EO8 TFU 5.14469
27 5GQX GLC GLC GLC GLC 5.20548
28 3HZL 6PC 5.47945
29 4QM9 CYS 5.78035
30 3FPF MTA 6.04027
31 3FPF TNA 6.04027
32 2WPB ZZI 6.25
33 1IS3 LAT 6.66667
34 4H69 10Y 6.70103
35 3NW7 LGV 6.84039
36 4B7E OGA 6.87679
37 3P3N AKG 6.87679
38 1TB3 FMN 7.10227
39 3VV1 GAL FUC 7.5
40 4CNO 9PY 7.53968
41 2OZ5 7XY 7.77027
42 2XOM GAL GAL GAL 7.89474
43 5JSP DQY 7.9602
44 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 7.98122
45 1IIU RTL 8.04598
46 5X7Q GLC GLC GLC GLC GLC 9.31507
47 6BS6 GLC GLC GLC 10.137
48 1JQY A32 10.6796
49 1ZEI CRS 11.3208
50 3PNA CMP 14.2857
51 5K21 6QF 15.6028
52 3OCP CMP 15.8273
53 5C8W PCG 16.0839
54 2BOS GLA GAL GLC 16.1765
55 5VKI THR NGA GAL NAG 18.125
56 4WG0 CHD 46.6667
Pocket No.: 4; Query (leader) PDB : 2IGA; Ligand: XXP; Similar sites found with APoc: 44
This union binding pocket(no: 4) in the query (biounit: 2iga.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2GMV PEP 1.64384
2 3G5N PB2 2.19178
3 1TFZ 869 2.19178
4 3LXK MI1 2.75229
5 3ZGJ RMN 3.0137
6 1SQI 869 3.0137
7 5NBW 8SK 3.15315
8 2X32 OTP 3.35196
9 1PVN MZP 3.83562
10 3AXX CBI 4.10959
11 6A1G 9OL 4.16667
12 3O2K DST 4.38356
13 3W8X FTK 4.38356
14 1G3M PCQ 4.42177
15 1G3M A3P 4.42177
16 4Z3X 4KX 4.46927
17 4Z3X MTE 4.46927
18 5I0U DCY 4.5
19 3GM5 CIT 5.03145
20 2R5V HHH 5.04202
21 1REQ DCA 5.47945
22 2XIQ MLC 5.47945
23 1GSA ADP 5.6962
24 3QVV A3P 6.1017
25 2WPB ZZI 6.25
26 1ZB6 DIN 6.84039
27 1ZB6 GST 6.84039
28 1MH5 HAL 6.84932
29 5V3D FCN 7.58621
30 5XM3 PQQ 7.77778
31 3FAL LO2 8.27068
32 4K7O EKZ 8.33333
33 1QIN GIP 10.929
34 2P7Q GG6 15.0376
35 5HA0 LTD 15.3846
36 2BOS GLA GAL 16.1765
37 2BOS GLA GAL GLC 16.1765
38 2WL9 MBD 18.0328
39 4JH6 FCN 28.2609
40 1LGT BP3 34.6801
41 1NKI PPF 35.5556
42 2ZI8 SDT 36.6667
43 1KW6 BPY 37.6712
44 3HPY MCT 42.3948
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