Receptor
PDB id Resolution Class Description Source Keywords
4XCB 1.6 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HYGX FROM STREPTOMYCES HYGROSCOPICUS WI 2-OXOGLUTARATE, AND HYGROMYCIN B BOUND STREPTOMYCES HYGROSCOPICUS SUBSP. HYGROSCOPICUS OXIDOREDUCTASE DOUBLE STRANDED BETA HELIX
Ref.: OXIDATIVE CYCLIZATIONS IN ORTHOSOMYCIN BIOSYNTHESIS THE KNOWN CHEMISTRY OF AN OXYGENASE SUPERFAMILY. PROC.NATL.ACAD.SCI.USA V. 112 11547 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI B:301;
A:301;
C:301;
D:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
HY0 B:303;
C:303;
D:303;
A:303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
527.52 C20 H37 N3 O13 CN[C@...
AKG C:302;
D:302;
A:302;
B:302;
Valid;
Valid;
Valid;
Valid;
none;
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
4XCB 1.6 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HYGX FROM STREPTOMYCES HYGROSCOPICUS WI 2-OXOGLUTARATE, AND HYGROMYCIN B BOUND STREPTOMYCES HYGROSCOPICUS SUBSP. HYGROSCOPICUS OXIDOREDUCTASE DOUBLE STRANDED BETA HELIX
Ref.: OXIDATIVE CYCLIZATIONS IN ORTHOSOMYCIN BIOSYNTHESIS THE KNOWN CHEMISTRY OF AN OXYGENASE SUPERFAMILY. PROC.NATL.ACAD.SCI.USA V. 112 11547 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4XCA - AKG C5 H6 O5 C(CC(=O)O)....
2 4ZPI - SIN C4 H6 O4 O=C([O-])C....
3 4XCB - HY0 C20 H37 N3 O13 CN[C@H]1C[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4XCA - AKG C5 H6 O5 C(CC(=O)O)....
2 4ZPI - SIN C4 H6 O4 O=C([O-])C....
3 4XCB - HY0 C20 H37 N3 O13 CN[C@H]1C[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4XCA - AKG C5 H6 O5 C(CC(=O)O)....
2 4ZPI - SIN C4 H6 O4 O=C([O-])C....
3 4XCB - HY0 C20 H37 N3 O13 CN[C@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HY0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HY0 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 : 4XCB; Ligand: HY0; 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: 4xcb.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XCB; Ligand: HY0; Similar sites found: 75
This union binding pocket(no: 2) in the query (biounit: 4xcb.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1J3R 6PG 0.01006 0.42159 None
2 4IAW LIZ 0.0173 0.4139 1.59574
3 1ZM1 BGC BGC BGC 0.009113 0.41197 1.65975
4 1EPB REA 0.001015 0.45619 1.82927
5 5A3T MMK 0.004682 0.40507 1.91571
6 5T7I LAT NAG GAL 0.03217 0.40617 1.93548
7 5FLJ QUE 0.002503 0.40051 2.15054
8 2OVD DAO 0.03322 0.40404 2.1978
9 3KV4 OGA 0.002645 0.46359 2.29885
10 3W21 AKG 0.0002747 0.51337 2.68199
11 5L9V OGA 0.000004048 0.59018 2.77778
12 5L9B AKG 0.000004949 0.58585 2.77778
13 4BQY FNT 0.000001583 0.56545 2.77778
14 3HQR OGA 0.0000113 0.56051 2.84553
15 4JZR 4JR 0.004352 0.44453 3.24074
16 1GP6 SIN 0.0006835 0.43584 3.44828
17 1GP6 DH2 0.0006835 0.43584 3.44828
18 1GP6 QUE 0.0007678 0.43044 3.44828
19 4RFR RHN 0.000245 0.42215 3.44828
20 5MOB A8S 0.02693 0.40019 3.44828
21 4QM9 CYS 0.02572 0.40997 3.46821
22 5UQD AKG 0.01149 0.42833 3.83142
23 4WOE ADP 0.01222 0.42796 3.83142
24 4Y3O OGA 0.01505 0.41927 3.83142
25 2HKA C3S 0.007546 0.40552 3.84615
26 4ZU4 4TG 0.001393 0.44982 4.05405
27 3H7J PPY 0.007892 0.41864 4.11523
28 2E56 MYR 0.0009533 0.40809 4.16667
29 2D6M LBT 0.02112 0.41381 4.40252
30 5DG2 GAL GLC 0.005553 0.44872 4.44444
31 4OCT AKG 0.00001529 0.56155 4.5045
32 5H9Q TD2 0.007604 0.40808 4.51613
33 1P0Z FLC 0.02588 0.4094 4.58015
34 3PUA OGA 0.0001898 0.52473 4.5977
35 3B00 16A 0.006602 0.43071 4.5977
36 3PUR 2HG 0.01452 0.42363 4.5977
37 4J25 OGA 0.000008575 0.59583 4.80349
38 5LUN OGA 0.000166 0.52378 5.36398
39 4IE6 UN9 0.00008987 0.45431 5.36398
40 5LUN ARG 0.001173 0.42317 5.36398
41 5V1B 8UY 0.00005353 0.54944 5.41667
42 1LRH NLA 0.001048 0.47044 5.52147
43 4XAC AKG 0.00001142 0.58909 5.55556
44 2FCU AKG 0.00001272 0.40953 6.51341
45 4GJY OGA 0.01177 0.42456 6.80851
46 3G5N PB2 0.02797 0.40448 6.89655
47 5M0T AKG 0.01537 0.41944 7.66284
48 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0008337 0.45128 7.9646
49 5IQT AKG 0.000201 0.47402 8.04598
50 5IQT 6CU 0.000318 0.453 8.04598
51 3MPB FRU 0.001995 0.44698 8.53659
52 1DRY AAG 0.0006571 0.42841 8.81226
53 1DRY AKG 0.0006571 0.42841 8.81226
54 1OS7 AKG 0.001204 0.44022 9.1954
55 1OS7 TAU 0.001204 0.44022 9.1954
56 5FWJ MMK 0.0105 0.425 9.1954
57 3VV1 GAL FUC 0.01607 0.41403 9.375
58 3FW4 CAQ 0.003368 0.40506 9.55056
59 3KV5 OGA 0.009831 0.43606 9.57854
60 4MNS 2AX 0.003105 0.4298 10.0629
61 4BXF AKG 0.001265 0.47973 10.3448
62 5TFZ 7BC 0.002161 0.46002 10.6667
63 4QXB OGA 0.000204 0.51219 11.7647
64 1ODM ASV 0.0006673 0.42927 12.2605
65 4P7X YCP 0.00005262 0.50997 15.3257
66 4P7X AKG 0.00005262 0.50997 15.3257
67 3AVR OGA 0.001827 0.47022 15.3257
68 5FP3 3JI 0.000961 0.43688 16.4751
69 5EPA AKG 0.000009969 0.42407 17.2414
70 5C5T AKG 0.00007537 0.53418 20.614
71 2GC0 PAN 0.004691 0.42157 21.8085
72 4OPC PGT 0.03372 0.41111 24.1379
73 4OPC FDA 0.03965 0.40504 24.1379
74 3N9O OGA 0.002768 0.46168 41.1765
75 2Q8C AKG 0.03345 0.40105 46.6667
Pocket No.: 3; Query (leader) PDB : 4XCB; Ligand: AKG; Similar sites found: 121
This union binding pocket(no: 3) in the query (biounit: 4xcb.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZW2 NAG GAL FUC 0.004258 0.42854 None
2 3ZW0 FUC 0.00235 0.42627 None
3 1J3R 6PG 0.003124 0.4154 None
4 4TW7 37K 0.026 0.40891 None
5 3ZO7 K6H 0.007023 0.40523 None
6 1KGI T4A 0.03076 0.40224 None
7 1ERB ETR 0.02145 0.41468 1.63934
8 5A3T MMK 0.001399 0.48155 1.91571
9 5FLJ QUE 0.02266 0.40611 2.15054
10 3KV4 OGA 0.001499 0.44771 2.29885
11 1I7M PUT 0.008476 0.41563 2.29885
12 5IH9 6BF 0.03112 0.4142 2.29885
13 4IJP 1EH 0.02568 0.40165 2.29885
14 5I0U DCY 0.001605 0.44942 2.5
15 2CM4 RCL 0.002304 0.45725 2.66667
16 3W21 AKG 0.00008994 0.50881 2.68199
17 3Q8G PEE 0.01621 0.44463 2.68199
18 1O6U PLM 0.002847 0.44444 2.68199
19 4IX4 ADP 0.01401 0.41521 2.68199
20 3OPT AKG 0.0112 0.4041 2.68199
21 5ML3 DL3 0.007285 0.45057 2.68456
22 5L9V OGA 0.000000207 0.5905 2.77778
23 5L9B AKG 0.0000003011 0.58421 2.77778
24 4BQY FNT 0.00000002216 0.53654 2.77778
25 3HQR OGA 0.000001709 0.53968 2.84553
26 1M15 ARG 0.01285 0.43394 3.06513
27 1M15 ADP 0.01285 0.43394 3.06513
28 4NPL AKG 0.000086 0.49265 3.2
29 4JZR 4JR 0.002426 0.42495 3.24074
30 4RFR RHN 0.000008258 0.5775 3.44828
31 1GQG DCD 0.003946 0.44525 3.44828
32 4IGQ THR M3L GLN 0.006046 0.43204 3.44828
33 4FHD EEM 0.02234 0.41871 3.44828
34 4FHD 0TT 0.02234 0.41871 3.44828
35 4QM9 CYS 0.01432 0.40027 3.46821
36 2Z77 HE7 0.01587 0.41729 3.59712
37 1MDC PLM 0.007514 0.43256 3.78788
38 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 0.02707 0.43848 3.83142
39 4Y3O OGA 0.002811 0.43277 3.83142
40 5UQD AKG 0.003759 0.42873 3.83142
41 1OFZ FUC 0.002306 0.42699 3.83142
42 4CCK OGA 0.002256 0.41624 3.83142
43 4WOE ADP 0.01064 0.40468 3.83142
44 3H7J PPY 0.002477 0.40613 4.11523
45 4AZW ATP 0.01375 0.41563 4.21456
46 4D52 GXL 0.002938 0.40048 4.21456
47 4OCT AKG 0.000003582 0.5415 4.5045
48 4QYN RTL 0.02491 0.40554 4.51128
49 3PUA OGA 0.00007073 0.51375 4.5977
50 3N9P OGA 0.001399 0.42508 4.5977
51 3N9Q OGA 0.001557 0.42306 4.5977
52 3PUR 2HG 0.00948 0.40762 4.5977
53 5FBN 5WF 0.04559 0.4041 4.5977
54 4J25 OGA 0.000001873 0.59132 4.80349
55 4WW7 AMP 0.01809 0.41117 4.81283
56 2XMY CDK 0.02143 0.44311 4.98084
57 2FXD DR7 0.0186 0.42055 5.05051
58 4NJS G08 0.03373 0.40905 5.05051
59 3MTX PGT 0.04159 0.40412 5.29801
60 5LUN OGA 0.00002877 0.52816 5.36398
61 5M67 3D1 0.03224 0.42556 5.36398
62 5M67 NAD 0.04987 0.4148 5.36398
63 5J75 6GQ 0.01457 0.40873 5.36398
64 4HIA FMN 0.04126 0.4075 5.36398
65 5V1B 8UY 0.00001575 0.54083 5.41667
66 1LRH NLA 0.00167 0.42512 5.52147
67 4XAC AKG 0.00000405 0.57461 5.55556
68 2XUM OGA 0.0008005 0.43512 6.13027
69 1Y0G 8PP 0.03433 0.41845 6.28272
70 2FCU AKG 0.000004258 0.5527 6.51341
71 1U6R ADP 0.001509 0.46053 6.51341
72 5UI2 EQ3 0.03513 0.41028 6.51341
73 4GJY OGA 0.005204 0.41982 6.80851
74 3E8T UQ8 0.04564 0.41977 6.81818
75 5F3I 5UJ 0.003561 0.48163 6.89655
76 3JU6 ANP 0.01016 0.40467 6.89655
77 5FWE OGA 0.01125 0.40117 6.89655
78 5M0T AKG 0.007679 0.4134 7.66284
79 2Z6D FMN 0.009836 0.42127 7.69231
80 5IQT AKG 0.000128 0.4227 8.04598
81 5IQT 6CU 0.000148 0.40774 8.04598
82 2YG2 S1P 0.006512 0.43578 8.13953
83 2YG2 FLC 0.0157 0.42046 8.13953
84 1W6P NDG GAL 0.007085 0.40349 8.20895
85 5I8T LAC 0.001753 0.44172 8.37989
86 4PSB GA3 0.0447 0.40457 8.3871
87 2A1X AKG 0.00002749 0.46419 8.42912
88 3VDB 149 0.01797 0.41293 8.42912
89 4OMJ 2TX 0.002465 0.47116 9.1954
90 5FWJ MMK 0.002269 0.42764 9.1954
91 2HZQ STR 0.00431 0.42525 9.1954
92 1OS7 TAU 0.0001224 0.42495 9.1954
93 1OS7 AKG 0.0001224 0.42495 9.1954
94 5DXT 5H5 0.02476 0.40075 9.1954
95 4R38 RBF 0.004622 0.43989 9.28571
96 3SAO NKN 0.01006 0.4101 9.375
97 3FW4 CAQ 0.001275 0.47754 9.55056
98 3KV5 OGA 0.005643 0.42529 9.57854
99 2IUW AKG 0.01914 0.41989 9.66387
100 2GJ5 VD3 0.0002177 0.533 9.87654
101 1ZOA 140 0.03165 0.41482 9.96169
102 4MNS 2AX 0.001286 0.50193 10.0629
103 4BXF AKG 0.0003919 0.47591 10.3448
104 5TFZ 7BC 0.004035 0.41508 10.6667
105 4JJJ CE6 0.007618 0.4384 10.728
106 4MLO PAM 0.009222 0.41662 10.728
107 4QPW XYP XYP XYP 0.005814 0.41012 11.2676
108 4QXB OGA 0.00004109 0.50762 11.7647
109 1ODM ASV 0.0004599 0.49891 12.2605
110 3BXO UPP 0.002917 0.4439 13.8075
111 4P7X AKG 0.000006117 0.48901 15.3257
112 4P7X YCP 0.000006117 0.48901 15.3257
113 3AVS OGA 0.0003213 0.48071 15.3257
114 3AVR OGA 0.0003163 0.47984 15.3257
115 4UF0 MMK 0.00555 0.42534 15.3257
116 5EPA AKG 0.000003773 0.57088 17.2414
117 5C5T AKG 0.000007608 0.53998 20.614
118 4OPC FDA 0.03379 0.44597 24.1379
119 1I06 TZL 0.005961 0.41593 25.5556
120 3N9O OGA 0.001076 0.45711 41.1765
121 2Q8C AKG 0.009664 0.40046 46.6667
Pocket No.: 4; Query (leader) PDB : 4XCB; Ligand: HY0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4xcb.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4XCB; 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: 4xcb.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4XCB; Ligand: HY0; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4xcb.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4XCB; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4xcb.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4XCB; Ligand: AKG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4xcb.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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