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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: 21
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 G3M 0.469388 0.767442
12 NLQ 0.466667 0.707317
13 AN0 0.465116 0.619048
14 NLG 0.454545 0.634146
15 HRG 0.428571 0.8
16 PCX 0.428571 0.642857
17 AME 0.425532 0.622222
18 AHL 0.42 0.66
19 1OV 0.408163 0.625
20 SAC 0.404762 0.604651
21 ILO 0.4 0.756098
Ligand no: 2; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 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 with APoc: 168
This union binding pocket(no: 1) in the query (biounit: 1dry.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4CSD MFU None
2 3T2W BTN None
3 5M0T AKG 1.02041
4 5LY2 OGA 1.23457
5 2YBP 2HG 1.23457
6 1RJW ETF 1.23457
7 5IVE 6E8 1.23457
8 5FWE OGA 1.23457
9 5C3R HMU 1.54321
10 5C3R AKG 1.54321
11 5YW0 SIN 1.57233
12 5L9V OGA 1.5873
13 4D4U FUC GAL NAG 1.5873
14 4D4U FUC GAL 1.5873
15 4GK9 MAN BMA MAN MAN MAN 1.79211
16 4JZR 4JR 1.85185
17 5N0L ILE 1.88679
18 6EOZ AKG 1.94805
19 6EOZ 58K 1.94805
20 5JSP DQY 1.99005
21 5EPA AKG 2.15054
22 4QXB OGA 2.16049
23 3NKT 1HN 2.16049
24 4UF0 MMK 2.16049
25 5KR7 6X9 2.16049
26 5YBN AKG 2.2293
27 6BU0 IHP 2.29008
28 4LIT AKG 2.46914
29 4YRD 3IT 2.46914
30 3ZDS OMD 2.46914
31 1P6O HPY 2.48447
32 4D52 GXL 2.53968
33 4D52 GIV 2.53968
34 5AEW BNL 2.65957
35 2P3V SRT 2.73438
36 3NNF AKG 2.77778
37 2RDQ AKG 2.77778
38 4QDF 30Q 2.77778
39 2IF8 ADP 2.77778
40 5OX6 A1Z 2.77778
41 5I8T LAC 2.7933
42 2HZQ STR 2.87356
43 3C3D FO1 2.89389
44 5ZM4 9FU 2.94118
45 5ZM4 AKG 2.94118
46 5NCJ SIN 2.98507
47 1OIJ AKG 2.99003
48 1OIK C26 2.99003
49 1OIK AKG 2.99003
50 1XNK XS2 3.06122
51 4P7X YCP 3.08219
52 4P7X AKG 3.08219
53 4NAO AKG 3.08642
54 5W3Y ACO 3.08642
55 1GY8 UDP 3.08642
56 2JIG PD2 3.125
57 4XAC AKG 3.1746
58 5AMH EF2 3.2
59 5EO8 TFU 3.21543
60 2IUW AKG 3.36134
61 3N9Q OGA 3.39506
62 3N9O OGA 3.39506
63 3N9P OGA 3.39506
64 3PUR 2HG 3.39506
65 4IE6 UN9 3.39506
66 4IGQ THR M3L GLN 3.39506
67 5OES ADP 3.39506
68 4NPL AKG 3.6
69 6F6D AKG 3.7037
70 5FP3 3JI 3.7037
71 4YVN EBS 3.7037
72 2P7Q GG6 3.7594
73 5LUN OGA 4.01235
74 5JWP AKG 4.01235
75 3P3N AKG 4.01235
76 2XUM OGA 4.01235
77 4B7E OGA 4.01235
78 2Y0I AKG 4.01235
79 5LUN ARG 4.01235
80 2WA4 069 4.01235
81 4OCT AKG 4.05405
82 2ARC ARA 4.26829
83 5C5T AKG 4.38596
84 2OVD DAO 4.3956
85 4RFR RHN 4.4335
86 4QM9 CYS 4.62428
87 2X0K PPV 4.62963
88 1GQG DCD 4.62963
89 5ML3 DL3 4.69799
90 2FCU AKG 4.79233
91 5HV0 AKG 5.06912
92 6F4T OGA 5.09804
93 4OJ8 AKG 5.11945
94 4OJ8 2TQ 5.11945
95 1NX4 AKG 5.12821
96 1W6P NDG GAL 5.22388
97 5G48 1FL 5.24691
98 2A1X AKG 5.51948
99 3PUA OGA 5.55556
100 1YHM AHD 5.55556
101 4N14 WR7 5.73248
102 2WQ4 SFU 5.76923
103 5LXB 7A9 5.78512
104 3KV4 OGA 5.8642
105 5O9W AKG 5.8642
106 6EOM ALA LYS 5.8642
107 1O4T OXL 6.01504
108 1C5C TK4 6.04651
109 1ZZ7 S0H 6.06061
110 3SCH TB6 6.06061
111 6FXR AKG 6.48148
112 3AVR OGA 6.48148
113 5UQD AKG 6.48148
114 1KAH HIS 6.48148
115 6FUL E7Z 6.48148
116 5V1B 8UY 6.66667
117 5TFZ 7BC 6.66667
118 1NKI PPF 6.66667
119 5Y4K AKR 6.79012
120 2ET1 GLV 6.96517
121 4M51 BEZ 7.09877
122 4ZXA H8N 7.14286
123 1AUA BOG 7.43243
124 5FQ0 FLC 7.89474
125 4BXF AKG 8.02469
126 2C1P FNZ 8.29493
127 4J25 OGA 8.29694
128 5FWJ MMK 8.33333
129 4XCB AKG 8.81226
130 4XCB HY0 8.81226
131 3H9A PPY 9.46502
132 3H7J PPY 9.46502
133 6HL8 GUA 9.5679
134 5XEG AKG 9.95671
135 5FPX GLY SER SER HIS HIS HIS HIS HIS 10.6195
136 5FLJ QUE 10.7527
137 4BG1 OGA 10.8025
138 4BG1 IVL 10.8025
139 4HSJ 6PC 10.9195
140 1H2M OGA 11.5385
141 1OS7 TAU 11.6608
142 1OS7 AKG 11.6608
143 5O0J GLC 11.7284
144 5IQT AKG 11.746
145 5IQT 6CU 11.746
146 3W21 AKG 12.4542
147 1OGX EQU 12.9771
148 2XG5 EC5 13.8728
149 2XG5 EC2 13.8728
150 4Y3O OGA 14.1975
151 4CCK OGA 14.5062
152 4CCO OGA 14.5062
153 1H2K OGA 14.6341
154 4CCN OGA 17.1429
155 1WW5 SGA BGC 19.375
156 6EXF LYS 24.3827
157 4M26 AKG 37.3457
158 4M26 ZZU 37.3457
159 4M26 SIN 37.3457
160 6F6J CUW 39.5062
161 6F6J SIN 39.5062
162 2WBP SIN 39.6648
163 2WBP ZZU 39.6648
164 2OG7 SIN 40.7407
165 2OG7 AHB 40.7407
166 6DAW ARG 40.7407
167 2XN3 ID8 42.5
168 5L9B AKG 47.3684
Pocket No.: 2; Query (leader) PDB : 1DRY; Ligand: AAG; Similar sites found with APoc: 168
This union binding pocket(no: 2) in the query (biounit: 1dry.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4CSD MFU None
2 3T2W BTN None
3 5M0T AKG 1.02041
4 5LY2 OGA 1.23457
5 2YBP 2HG 1.23457
6 1RJW ETF 1.23457
7 5IVE 6E8 1.23457
8 5FWE OGA 1.23457
9 5C3R HMU 1.54321
10 5C3R AKG 1.54321
11 5YW0 SIN 1.57233
12 5L9V OGA 1.5873
13 4D4U FUC GAL NAG 1.5873
14 4D4U FUC GAL 1.5873
15 4GK9 MAN BMA MAN MAN MAN 1.79211
16 4JZR 4JR 1.85185
17 5N0L ILE 1.88679
18 6EOZ AKG 1.94805
19 6EOZ 58K 1.94805
20 5JSP DQY 1.99005
21 5EPA AKG 2.15054
22 4QXB OGA 2.16049
23 3NKT 1HN 2.16049
24 4UF0 MMK 2.16049
25 5KR7 6X9 2.16049
26 5YBN AKG 2.2293
27 6BU0 IHP 2.29008
28 4LIT AKG 2.46914
29 4YRD 3IT 2.46914
30 3ZDS OMD 2.46914
31 1P6O HPY 2.48447
32 4D52 GXL 2.53968
33 4D52 GIV 2.53968
34 5AEW BNL 2.65957
35 2P3V SRT 2.73438
36 3NNF AKG 2.77778
37 2RDQ AKG 2.77778
38 4QDF 30Q 2.77778
39 2IF8 ADP 2.77778
40 5OX6 A1Z 2.77778
41 5I8T LAC 2.7933
42 2HZQ STR 2.87356
43 3C3D FO1 2.89389
44 5ZM4 9FU 2.94118
45 5ZM4 AKG 2.94118
46 5NCJ SIN 2.98507
47 1OIJ AKG 2.99003
48 1OIK C26 2.99003
49 1OIK AKG 2.99003
50 1XNK XS2 3.06122
51 4P7X AKG 3.08219
52 4P7X YCP 3.08219
53 4NAO AKG 3.08642
54 5W3Y ACO 3.08642
55 1GY8 UDP 3.08642
56 2JIG PD2 3.125
57 4XAC AKG 3.1746
58 5AMH EF2 3.2
59 5EO8 TFU 3.21543
60 2IUW AKG 3.36134
61 3N9Q OGA 3.39506
62 3N9O OGA 3.39506
63 3N9P OGA 3.39506
64 3PUR 2HG 3.39506
65 4IE6 UN9 3.39506
66 4IGQ THR M3L GLN 3.39506
67 5OES ADP 3.39506
68 4NPL AKG 3.6
69 6F6D AKG 3.7037
70 5FP3 3JI 3.7037
71 4YVN EBS 3.7037
72 2P7Q GG6 3.7594
73 5LUN OGA 4.01235
74 5JWP AKG 4.01235
75 3P3N AKG 4.01235
76 2XUM OGA 4.01235
77 4B7E OGA 4.01235
78 2Y0I AKG 4.01235
79 5LUN ARG 4.01235
80 2WA4 069 4.01235
81 4OCT AKG 4.05405
82 2ARC ARA 4.26829
83 5C5T AKG 4.38596
84 2OVD DAO 4.3956
85 4RFR RHN 4.4335
86 4QM9 CYS 4.62428
87 2X0K PPV 4.62963
88 1GQG DCD 4.62963
89 5ML3 DL3 4.69799
90 2FCU AKG 4.79233
91 5HV0 AKG 5.06912
92 6F4T OGA 5.09804
93 4OJ8 AKG 5.11945
94 4OJ8 2TQ 5.11945
95 1NX4 AKG 5.12821
96 1W6P NDG GAL 5.22388
97 5G48 1FL 5.24691
98 2A1X AKG 5.51948
99 3PUA OGA 5.55556
100 1YHM AHD 5.55556
101 4N14 WR7 5.73248
102 2WQ4 SFU 5.76923
103 5LXB 7A9 5.78512
104 3KV4 OGA 5.8642
105 5O9W AKG 5.8642
106 6EOM ALA LYS 5.8642
107 1O4T OXL 6.01504
108 1C5C TK4 6.04651
109 1ZZ7 S0H 6.06061
110 3SCH TB6 6.06061
111 6FXR AKG 6.48148
112 3AVR OGA 6.48148
113 5UQD AKG 6.48148
114 1KAH HIS 6.48148
115 6FUL E7Z 6.48148
116 5V1B 8UY 6.66667
117 5TFZ 7BC 6.66667
118 1NKI PPF 6.66667
119 5Y4K AKR 6.79012
120 2ET1 GLV 6.96517
121 4M51 BEZ 7.09877
122 4ZXA H8N 7.14286
123 1AUA BOG 7.43243
124 5FQ0 FLC 7.89474
125 4BXF AKG 8.02469
126 2C1P FNZ 8.29493
127 4J25 OGA 8.29694
128 5FWJ MMK 8.33333
129 4XCB AKG 8.81226
130 4XCB HY0 8.81226
131 3H9A PPY 9.46502
132 3H7J PPY 9.46502
133 6HL8 GUA 9.5679
134 5XEG AKG 9.95671
135 5FPX GLY SER SER HIS HIS HIS HIS HIS 10.6195
136 5FLJ QUE 10.7527
137 4BG1 IVL 10.8025
138 4BG1 OGA 10.8025
139 4HSJ 6PC 10.9195
140 1H2M OGA 11.5385
141 1OS7 AKG 11.6608
142 1OS7 TAU 11.6608
143 5O0J GLC 11.7284
144 5IQT AKG 11.746
145 5IQT 6CU 11.746
146 3W21 AKG 12.4542
147 1OGX EQU 12.9771
148 2XG5 EC2 13.8728
149 2XG5 EC5 13.8728
150 4Y3O OGA 14.1975
151 4CCK OGA 14.5062
152 4CCO OGA 14.5062
153 1H2K OGA 14.6341
154 4CCN OGA 17.1429
155 1WW5 SGA BGC 19.375
156 6EXF LYS 24.3827
157 4M26 AKG 37.3457
158 4M26 ZZU 37.3457
159 4M26 SIN 37.3457
160 6F6J CUW 39.5062
161 6F6J SIN 39.5062
162 2WBP SIN 39.6648
163 2WBP ZZU 39.6648
164 2OG7 SIN 40.7407
165 2OG7 AHB 40.7407
166 6DAW ARG 40.7407
167 2XN3 ID8 42.5
168 5L9B AKG 47.3684
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