Receptor
PDB id Resolution Class Description Source Keywords
1DRY 1.4 Å EC: 1.14.11.21 CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE OXOGLUTARATE AND N-ALPHA-L-ACETYL ARGININE STREPTOMYCES CLAVULIGERUS OXYGENASE TRIFUNCTIONAL ENZYME CLAVAMINATE SYNTHASE 1 OXIDOREDUCTASELYASE
Ref.: STRUCTURAL ORIGINS OF THE SELECTIVITY OF THE TRIFUN OXYGENASE CLAVAMINIC ACID SYNTHASE. NAT.STRUCT.BIOL. V. 7 127 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AAG A:331;
Valid;
none;
submit data
216.238 C8 H16 N4 O3 CC(=O...
AKG A:330;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:332;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
GOL A:328;
A:329;
A:900;
A:904;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:325;
A:901;
A:903;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DRY 1.4 Å EC: 1.14.11.21 CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE OXOGLUTARATE AND N-ALPHA-L-ACETYL ARGININE STREPTOMYCES CLAVULIGERUS OXYGENASE TRIFUNCTIONAL ENZYME CLAVAMINATE SYNTHASE 1 OXIDOREDUCTASELYASE
Ref.: STRUCTURAL ORIGINS OF THE SELECTIVITY OF THE TRIFUN OXYGENASE CLAVAMINIC ACID SYNTHASE. NAT.STRUCT.BIOL. V. 7 127 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DS1 - AKG C5 H6 O5 C(CC(=O)O)....
2 1DRT - PCV C8 H14 N2 O4 C1CN(C1=O)....
3 1GVG - PCX C9 H16 N4 O3 [H]/N=C(/N....
4 1DRY - 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 1 families.
1 1DS1 - AKG C5 H6 O5 C(CC(=O)O)....
2 1DRT - PCV C8 H14 N2 O4 C1CN(C1=O)....
3 1GVG - PCX C9 H16 N4 O3 [H]/N=C(/N....
4 1DRY - 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 1 families.
1 1DS1 - AKG C5 H6 O5 C(CC(=O)O)....
2 1DRT - PCV C8 H14 N2 O4 C1CN(C1=O)....
3 1GVG - PCX C9 H16 N4 O3 [H]/N=C(/N....
4 1DRY - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AAG; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 AAG 1 1
2 OLN 0.714286 0.878049
3 SUG 0.6 0.880952
4 PA9 0.591837 0.607143
5 6DB 0.583333 0.9
6 M3R 0.571429 0.74
7 2W2 0.56 0.809524
8 AOR 0.55814 0.820513
9 CMA 0.54 0.755556
10 L06 0.479167 0.697674
11 NLQ 0.466667 0.707317
12 AN0 0.465116 0.619048
13 NLG 0.454545 0.634146
14 HRG 0.428571 0.8
15 PCX 0.428571 0.642857
16 AME 0.425532 0.622222
17 AHL 0.42 0.66
18 1OV 0.408163 0.625
19 SAC 0.404762 0.604651
20 ILO 0.4 0.756098
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 : 1DRY; Ligand: AKG; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 1dry.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5M0T AKG 0.0003453 0.51117 1.02041
2 2Q8C AKG 0.00486 0.44814 1.23457
3 5LY2 OGA 0.005685 0.44404 1.23457
4 2OS2 OGA 0.01065 0.43168 1.23457
5 2Q8E OGA 0.01158 0.42931 1.23457
6 2YBP 2HG 0.01657 0.42112 1.23457
7 5IVE 6E8 0.003118 0.40938 1.23457
8 5C3R AKG 0.002854 0.43291 1.54321
9 5C3R HMU 0.002854 0.43291 1.54321
10 5L9V OGA 0.0005099 0.48765 1.5873
11 4D4U FUC GAL 0.03964 0.41182 1.5873
12 3OPT AKG 0.01122 0.43007 1.85185
13 4JZR 4JR 0.008986 0.4299 1.85185
14 5KR7 6X9 0.0209 0.40336 2.16049
15 4YRD 3IT 0.005882 0.43498 2.46914
16 4BQY FNT 0.0008404 0.44866 2.77778
17 2RDQ AKG 0.0004037 0.42093 2.77778
18 1OIJ AKG 0.000000635 0.40898 2.99003
19 3PUR 2HG 0.003203 0.46158 3.39506
20 4IE6 UN9 0.00049 0.43145 3.39506
21 5FP3 3JI 0.006747 0.40293 3.7037
22 4YVN EBS 0.03796 0.40207 3.7037
23 5LUN ARG 0.001555 0.41359 4.01235
24 5LUN OGA 0.002202 0.40776 4.01235
25 4OCT AKG 0.001161 0.46984 4.05405
26 5C5T AKG 0.0003746 0.50048 4.38596
27 2OVD DAO 0.01273 0.42921 4.3956
28 4QM9 CYS 0.01769 0.41749 4.62428
29 5ML3 DL3 0.006068 0.40506 4.69799
30 5HV0 AKG 0.0002364 0.40738 5.06912
31 4GJY OGA 0.0002443 0.52042 5.53191
32 3AVR OGA 0.0007527 0.49255 6.48148
33 5UQD AKG 0.005756 0.44739 6.48148
34 5TFZ 7BC 0.0008074 0.48344 6.66667
35 5FQ0 FLC 0.002194 0.47051 7.89474
36 4BXF AKG 0.004552 0.45056 8.02469
37 2C1P FNZ 0.005487 0.43619 8.29493
38 4J25 OGA 0.00002428 0.57315 8.29694
39 5FWJ MMK 0.02208 0.40981 8.33333
40 4XCB HY0 0.0006571 0.42841 8.81226
41 3H7J PPY 0.001688 0.45201 9.46502
42 3KV5 OGA 0.009632 0.42564 9.87654
43 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.008173 0.40868 10.6195
44 1OS7 TAU 0.00003845 0.50717 11.6608
45 1OS7 AKG 0.00003845 0.50717 11.6608
46 5IQT 6CU 0.002423 0.41839 11.746
47 5IQT AKG 0.009599 0.40239 11.746
48 2XG5 EC2 0.01874 0.42398 13.8728
49 2XG5 EC5 0.01874 0.42398 13.8728
50 4Y3O OGA 0.000715 0.49142 14.1975
51 4M26 ZZU 0.00000000007285 0.69375 37.3457
52 4M26 SIN 0.00000000007285 0.69375 37.3457
53 4M26 AKG 0.000000002314 0.48587 37.3457
54 2WBP SIN 0.000000000007274 0.7795 39.6648
55 2WBP ZZU 0.000000000007274 0.7795 39.6648
56 2OG7 SIN 0.0000000002498 0.46901 40.7407
57 5L9B AKG 0.0007547 0.47917 47.3684
Pocket No.: 2; Query (leader) PDB : 1DRY; Ligand: AAG; Similar sites found: 96
This union binding pocket(no: 2) in the query (biounit: 1dry.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CSD MFU 0.0291 0.40961 None
2 5M0T AKG 0.0003453 0.51117 1.02041
3 2Q8C AKG 0.00486 0.44814 1.23457
4 5LY2 OGA 0.005685 0.44404 1.23457
5 2OS2 OGA 0.01065 0.43168 1.23457
6 2Q8E OGA 0.01158 0.42931 1.23457
7 2YBP 2HG 0.01657 0.42112 1.23457
8 5IVE 6E8 0.003118 0.40938 1.23457
9 5C3R HMU 0.002854 0.43291 1.54321
10 5C3R AKG 0.002854 0.43291 1.54321
11 5L9V OGA 0.0005099 0.48765 1.5873
12 4D4U FUC GAL 0.03964 0.41182 1.5873
13 3OPT AKG 0.01122 0.43007 1.85185
14 4JZR 4JR 0.008986 0.4299 1.85185
15 3NKT 1HN 0.006536 0.4419 2.16049
16 5KR7 6X9 0.0209 0.40336 2.16049
17 4YRD 3IT 0.005882 0.43498 2.46914
18 3ZDS HQ9 0.03095 0.40745 2.46914
19 3ZDS HMQ 0.03176 0.40164 2.46914
20 2RDQ AKG 0.0004037 0.45836 2.77778
21 4BQY FNT 0.0008404 0.44866 2.77778
22 4QDF 30Q 0.008436 0.41497 2.77778
23 2IF8 ADP 0.0249 0.41124 2.77778
24 2HZQ STR 0.03701 0.40293 2.87356
25 1OIK AKG 0.000002656 0.62463 2.99003
26 1OIK C26 0.000004847 0.56577 2.99003
27 1OIJ AKG 0.000000635 0.40898 2.99003
28 1XNK XS2 0.01655 0.40833 3.06122
29 4NAO AKG 0.0002848 0.50952 3.08642
30 2IUW AKG 0.0001652 0.51864 3.36134
31 3PUR 2HG 0.003203 0.46158 3.39506
32 4IE6 UN9 0.00049 0.43145 3.39506
33 5FP3 3JI 0.006747 0.40293 3.7037
34 4YVN EBS 0.03796 0.40207 3.7037
35 3P3N AKG 0.0008764 0.48791 4.01235
36 2XUM OGA 0.0009752 0.48465 4.01235
37 4B7E OGA 0.002047 0.46984 4.01235
38 2Y0I AKG 0.002194 0.46819 4.01235
39 2WA4 069 0.00111 0.46559 4.01235
40 5LUN ARG 0.001555 0.41359 4.01235
41 5LUN OGA 0.002202 0.40776 4.01235
42 4OCT AKG 0.001161 0.46984 4.05405
43 2ARC ARA 0.007812 0.43301 4.26829
44 5C5T AKG 0.0003746 0.50048 4.38596
45 2OVD DAO 0.01273 0.42921 4.3956
46 4QM9 CYS 0.01769 0.41749 4.62428
47 2X0K PPV 0.03527 0.42398 4.62963
48 5ML3 DL3 0.006068 0.40506 4.69799
49 2FCU AKG 0.0004805 0.50318 4.79233
50 5HV0 AKG 0.0002364 0.40738 5.06912
51 4OJ8 AKG 0.0000003752 0.59498 5.11945
52 4OJ8 2TQ 0.0000006501 0.57161 5.11945
53 1NX4 AKG 0.00000004056 0.46703 5.12821
54 1W6P NDG GAL 0.03025 0.40071 5.22388
55 4GJY OGA 0.0002443 0.52042 5.53191
56 3PUA OGA 0.0009542 0.48746 5.55556
57 1YHM AHD 0.02756 0.41074 5.55556
58 4N14 WR7 0.0245 0.40742 5.73248
59 3KV4 OGA 0.001436 0.47888 5.8642
60 1ZZ7 S0H 0.005263 0.44685 6.06061
61 3AVR OGA 0.0007527 0.49255 6.48148
62 5UQD AKG 0.005756 0.44739 6.48148
63 5TFZ 7BC 0.0008074 0.48344 6.66667
64 2ET1 GLV 0.002884 0.46238 6.96517
65 4M51 BEZ 0.003225 0.46637 7.09877
66 1AUA BOG 0.0267 0.40964 7.43243
67 5FQ0 FLC 0.002194 0.47051 7.89474
68 4BXF AKG 0.004552 0.45056 8.02469
69 2C1P FNZ 0.005487 0.43619 8.29493
70 4J25 OGA 0.00002428 0.57315 8.29694
71 5FWJ MMK 0.02208 0.40981 8.33333
72 4XCB HY0 0.0006571 0.42841 8.81226
73 3H7J PPY 0.001688 0.45201 9.46502
74 3KV5 OGA 0.009632 0.42564 9.87654
75 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.008173 0.40868 10.6195
76 4BG1 IVL 0.000001354 0.5643 10.8025
77 1H2M OGA 0.0006685 0.49461 11.5385
78 1OS7 AKG 0.00003845 0.50717 11.6608
79 1OS7 TAU 0.00003845 0.50717 11.6608
80 5IQT 6CU 0.002423 0.41839 11.746
81 5IQT AKG 0.009599 0.40239 11.746
82 2XG5 EC5 0.01874 0.42398 13.8728
83 2XG5 EC2 0.01874 0.42398 13.8728
84 4Y3O OGA 0.000715 0.49142 14.1975
85 4CCK OGA 0.001021 0.48236 14.5062
86 4CCO OGA 0.002588 0.46303 14.5062
87 1H2K OGA 0.000931 0.48651 14.6341
88 4CCN OGA 0.0007816 0.48869 17.1429
89 4M26 AKG 0.000000002314 0.79039 37.3457
90 4M26 ZZU 0.00000000007285 0.71098 37.3457
91 4M26 SIN 0.00000000007285 0.69375 37.3457
92 2WBP ZZU 0.000000000007274 0.7795 39.6648
93 2WBP SIN 0.000000000007274 0.7795 39.6648
94 2OG7 SIN 0.0000000002498 0.86304 40.7407
95 2OG7 AHB 0.00003408 0.56519 40.7407
96 5L9B AKG 0.0007547 0.47917 47.3684
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