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Receptor
PDB id Resolution Class Description Source Keywords
5IQT 2.4 Å NON-ENZYME: OTHER WELO5 BOUND TO FE(II), CL, 2-OXOGLUTARATE, AND 12-EPIFISCHER HAPALOSIPHON WELWITSCHII UTEX B 1830 METALLOENZYME HALOGENASE 2-OXOGLUTARATE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HALOGENATION BY IRON- AND 2-OXO-GLUTARATE-DEPENDENT ENZYME WELO5. NAT.CHEM.BIOL. V. 12 636 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 C:301;
B:301;
A:301;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
6CU B:304;
A:304;
Valid;
Valid;
none;
none;
submit data
306.445 C21 H26 N2 CC[C@...
CL B:302;
A:302;
C:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
AKG B:303;
A:303;
C:303;
Valid;
Valid;
Valid;
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
5IQT 2.4 Å NON-ENZYME: OTHER WELO5 BOUND TO FE(II), CL, 2-OXOGLUTARATE, AND 12-EPIFISCHER HAPALOSIPHON WELWITSCHII UTEX B 1830 METALLOENZYME HALOGENASE 2-OXOGLUTARATE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HALOGENATION BY IRON- AND 2-OXO-GLUTARATE-DEPENDENT ENZYME WELO5. NAT.CHEM.BIOL. V. 12 636 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6CU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6CU 1 1
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 : 5IQT; Ligand: AKG; Similar sites found with APoc: 137
This union binding pocket(no: 1) in the query (biounit: 5iqt.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4ITU 1HS 1.11524
2 3PUR 2HG 1.90476
3 3N9P OGA 1.90476
4 3N9Q OGA 1.90476
5 3N9O OGA 1.90476
6 5FP4 YC8 1.90476
7 5IH9 6BF 1.90476
8 4X5S AZM 2.15517
9 4UF0 MMK 2.22222
10 2J07 HDF 2.22222
11 2J07 FAD 2.22222
12 2A1X AKG 2.27273
13 4LIT AKG 2.53968
14 4IE6 UN9 2.85714
15 5C3R AKG 2.85714
16 5C3R HMU 2.85714
17 4M26 AKG 2.85714
18 2QJT AMP 2.85714
19 2ET1 GLV 2.98507
20 1LRH NLA 3.06748
21 4OJ8 AKG 3.07167
22 1GP6 QUE 3.08989
23 1GP6 SIN 3.08989
24 1GP6 DH2 3.08989
25 5F3I 5UJ 3.1746
26 2Q8E OGA 3.1746
27 2P5B OGA 3.1746
28 3OPT AKG 3.1746
29 2FCU AKG 3.19489
30 4NPL AKG 3.2
31 4EWH T77 3.27273
32 1NX4 AKG 3.2967
33 6FUL E7Z 3.49206
34 5C5T AKG 3.49206
35 3AVR OGA 3.49206
36 1OS7 AKG 3.53357
37 1OS7 TAU 3.53357
38 3SCH TB6 3.53535
39 1ZZ7 S0H 3.53535
40 4ZXA H8N 3.57143
41 3NW7 LGV 3.58306
42 4OCT AKG 3.6036
43 1OIK AKG 3.65448
44 1OIJ AKG 3.65448
45 1OIK C26 3.65448
46 4JZR 4JR 3.7037
47 4KYS VIB 3.80952
48 5YBL AKG 3.82166
49 3RWP ABQ 3.85852
50 2JIG PD2 4.01786
51 4QM9 CYS 4.04624
52 5O9W AKG 4.08719
53 4NAO AKG 4.12698
54 1ODM ASV 4.12698
55 4D4U FUC GAL NDG FUC 4.12698
56 3K4Z CBI 4.15225
57 2XUM OGA 4.44444
58 1GQG DCD 4.44444
59 3OYW TDG 4.47761
60 1GZW GAL BGC 4.47761
61 1W6O LAT 4.47761
62 2RDQ AKG 4.51389
63 1ULE GLA GAL NAG 4.66667
64 5Y4K AKR 4.7619
65 4ZU4 4TG 4.7619
66 5DRB 5FJ 4.811
67 1TT8 PHB 4.87805
68 6F6D AKG 5.07937
69 5FP3 3JI 5.07937
70 4CCK OGA 5.07937
71 4Y3O OGA 5.07937
72 4P5Z Q7M 5.07937
73 4U63 FAD 5.07937
74 5OX6 A1Z 5.15873
75 5XEG AKG 5.19481
76 3HQR OGA 5.28455
77 5A3T MMK 5.39683
78 5JWP AKG 5.39773
79 2Y0I AKG 5.39773
80 4RFR RHN 5.41872
81 5OO5 UUA 5.64516
82 6F4T OGA 5.88235
83 3P3N AKG 6.03175
84 4B7E OGA 6.03175
85 2WA4 069 6.03175
86 2OS2 OGA 6.34921
87 2YBP 2HG 6.34921
88 6H8P OGA 6.34921
89 5LY2 OGA 6.34921
90 5I0U DCY 6.5
91 1C1L GAL BGC 6.56934
92 1UNB PN1 6.75241
93 1UNB AKG 6.75241
94 2PNC CLU 6.98413
95 6FXR AKG 7.30159
96 5HV0 AKG 7.37327
97 5KR7 6X9 7.61905
98 5JSP DQY 7.9602
99 4XCB HY0 8.04598
100 4XCB AKG 8.04598
101 2ARC ARA 8.53659
102 2OG7 SIN 8.57143
103 4D52 GXL 8.57143
104 4D52 GIV 8.57143
105 1QNF HDF 8.57143
106 1QNF FAD 8.57143
107 4HSJ 6PC 8.62069
108 3WW2 LPK 8.98438
109 3WW2 SF6 8.98438
110 6EOZ 58K 10.0649
111 6EOZ AKG 10.0649
112 4MPO AMP 10.1587
113 2IUW AKG 10.4762
114 4P7X AKG 10.9589
115 4P7X YCP 10.9589
116 3EW2 BTN 11.1111
117 4G7A AZM 11.6935
118 1DRY AAG 11.746
119 1DRY AKG 11.746
120 4BXF AKG 12.381
121 3KV4 OGA 13.0159
122 2XMY CDK 13.0872
123 5FLJ QUE 13.4409
124 1P0Z FLC 14.5038
125 4B9K TG0 15.2047
126 4BKS X6C 16.6667
127 4W9F 3JU 16.6667
128 4W9H 3JF 16.6667
129 1H2K OGA 19.5122
130 2GC0 PAN 21.2766
131 1J3R 6PG 22.1053
132 1H2M OGA 25
133 4CCO OGA 25
134 5TFZ 7BC 28
135 4QXB OGA 29.4118
136 4CCN OGA 31.4286
137 5FWE OGA 33.3333
Pocket No.: 2; Query (leader) PDB : 5IQT; Ligand: 6CU; Similar sites found with APoc: 132
This union binding pocket(no: 2) in the query (biounit: 5iqt.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6HDT BTN None
2 4IMO PWZ 1.70455
3 3N9Q OGA 1.90476
4 3PUR 2HG 1.90476
5 3N9P OGA 1.90476
6 3N9O OGA 1.90476
7 4UWH JXM 1.90476
8 5FP4 YC8 1.90476
9 4UF0 MMK 2.22222
10 2A1X AKG 2.27273
11 1VAY AZA 2.43902
12 4LIT AKG 2.53968
13 3C3D FO1 2.57235
14 1KW6 BPY 2.73973
15 4IE6 UN9 2.85714
16 5C3R AKG 2.85714
17 5C3R HMU 2.85714
18 5AYE BMA BMA 2.85714
19 4M26 ZZU 2.85714
20 4M26 SIN 2.85714
21 2ET1 GLV 2.98507
22 5NG7 SER 3.01003
23 1LRH NLA 3.06748
24 4OJ8 AKG 3.07167
25 5F3I 5UJ 3.1746
26 2Q8E OGA 3.1746
27 3ZGJ RMN 3.1746
28 2P5B OGA 3.1746
29 2FCU AKG 3.19489
30 4NPL AKG 3.2
31 1NX4 AKG 3.2967
32 3AVR OGA 3.49206
33 5C5T AKG 3.49206
34 6FUL E7Z 3.49206
35 4BG1 OGA 3.49206
36 4BG1 IVL 3.49206
37 1OS7 AKG 3.53357
38 1OS7 TAU 3.53357
39 3SCH TB6 3.53535
40 1ZZ7 S0H 3.53535
41 4ZXA H8N 3.57143
42 4OCT AKG 3.6036
43 1OIJ AKG 3.65448
44 1OIK AKG 3.65448
45 1OIK C26 3.65448
46 4JZR 4JR 3.7037
47 3QDK QDK 3.80952
48 5YBL AKG 3.82166
49 4QM9 CYS 4.04624
50 5O9W AKG 4.08719
51 4NAO AKG 4.12698
52 2XUM OGA 4.44444
53 3HRD NIO 4.44444
54 1W6P NDG GAL 4.47761
55 1GZW GAL BGC 4.47761
56 1W6O LAT 4.47761
57 2RDQ AKG 4.51389
58 4OB1 BUB 4.72103
59 3M3E GAL A2G NPO 4.96894
60 6F6D AKG 5.07937
61 5FP3 3JI 5.07937
62 4CCK OGA 5.07937
63 4Y3O OGA 5.07937
64 1TZD ADP 5.09091
65 5OX6 A1Z 5.15873
66 3A8H TAY 5.18868
67 5XEG AKG 5.19481
68 3HQR OGA 5.28455
69 6F6J CUW 5.39683
70 4IPN 1FT 5.39683
71 1EB9 HBA 5.39683
72 6F6J SIN 5.39683
73 5A3T MMK 5.39683
74 3B99 U51 5.39683
75 5JWP AKG 5.39773
76 2Y0I AKG 5.39773
77 4RFR RHN 5.41872
78 5OO5 UUA 5.64516
79 6F4T OGA 5.88235
80 3P3N AKG 6.03175
81 4B7E OGA 6.03175
82 2WA4 069 6.03175
83 6EXF LYS 6.03175
84 6H8P OGA 6.34921
85 5LY2 OGA 6.34921
86 2OS2 OGA 6.34921
87 2VWT PYR 6.36704
88 5I0U DCY 6.5
89 1OFZ FUL 7.37179
90 5HV0 AKG 7.37327
91 6BVK EAV 7.78443
92 6BVM EBV 7.78443
93 2V5K OXM 7.93651
94 5JSP DQY 7.9602
95 4XCB AKG 8.04598
96 4XCB HY0 8.04598
97 2ARC ARA 8.53659
98 2OG7 SIN 8.57143
99 4D52 GXL 8.57143
100 4D52 GIV 8.57143
101 3WW2 LPK 8.98438
102 3WW2 SF6 8.98438
103 4OB0 PBC 9.04762
104 5IVE 6E8 9.20635
105 6EOZ 58K 10.0649
106 6EOZ AKG 10.0649
107 2IUW AKG 10.4762
108 4P7X AKG 10.9589
109 4P7X YCP 10.9589
110 3G4Q MCH 10.9589
111 3EW2 BTN 11.1111
112 1W6F ISZ 11.1511
113 2INV FRU FRU 11.4286
114 1DRY AAG 11.746
115 1DRY AKG 11.746
116 4BXF AKG 12.381
117 4URX FK1 12.973
118 3KV4 OGA 13.0159
119 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 13.913
120 5EXK MET 13.9683
121 1U1W 3HA 15.7718
122 5G3L SIA 17.1717
123 3ZW2 NAG GAL FUC 17.2414
124 1H2K OGA 19.5122
125 2GC0 PAN 21.2766
126 1J3R 6PG 22.1053
127 1H2M OGA 25
128 4CCO OGA 25
129 5TFZ 7BC 28
130 4QXB OGA 29.4118
131 4CCN OGA 31.4286
132 5FWE OGA 33.3333
Pocket No.: 3; Query (leader) PDB : 5IQT; Ligand: AKG; Similar sites found with APoc: 46
This union binding pocket(no: 3) in the query (biounit: 5iqt.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6HDT BTN None
2 4UWH JXM 1.90476
3 2WSA MYA 2.22222
4 2WSA 646 2.22222
5 1VAY AZA 2.43902
6 1KW6 BPY 2.73973
7 5AYE BMA BMA 2.85714
8 4M26 SIN 2.85714
9 4M26 ZZU 2.85714
10 5NG7 SER 3.01003
11 3ZGJ RMN 3.1746
12 5LDQ NAP 3.38983
13 4BG1 OGA 3.49206
14 4BG1 IVL 3.49206
15 3QDK QDK 3.80952
16 4MIB 28M 3.80952
17 3HRD NIO 4.44444
18 2HJR CIT 4.57317
19 4OB1 BUB 4.72103
20 3M3E GAL A2G NPO 4.96894
21 1TZD ADP 5.09091
22 3A8H TAY 5.18868
23 3FW3 ETS 5.26316
24 6F6J CUW 5.39683
25 4IPN 1FT 5.39683
26 1EB9 HBA 5.39683
27 6F6J SIN 5.39683
28 3B99 U51 5.39683
29 6EXF LYS 6.03175
30 2VWT PYR 6.36704
31 1OFZ FUL 7.37179
32 6BVK EAV 7.78443
33 6BVM EBV 7.78443
34 2V5K OXM 7.93651
35 1P72 THM 8.08383
36 4OB0 PBC 9.04762
37 5IVE 6E8 9.20635
38 5XVS UDP 9.84127
39 3G4Q MCH 10.9589
40 1W6F ISZ 11.1511
41 2INV FRU FRU 11.4286
42 4URX FK1 12.973
43 5EXK MET 13.9683
44 1U1W 3HA 15.7718
45 5G3L SIA 17.1717
46 3ZW2 NAG GAL FUC 17.2414
Pocket No.: 4; Query (leader) PDB : 5IQT; Ligand: 6CU; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 5iqt.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BS5 BGC GAL FUC 2.22222
2 4KYS VIB 3.80952
3 2JIG PD2 4.01786
4 4D4U FUC 4.12698
5 3K4Z CBI 4.15225
6 1UNB PN1 6.75241
7 1UNB AKG 6.75241
8 6FXR AKG 7.30159
9 3WUD GLC GAL 11.0294
Pocket No.: 5; Query (leader) PDB : 5IQT; Ligand: AKG; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 5iqt.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BS5 BGC GAL FUC 2.22222
2 4D4U FUC 4.12698
3 1W6P NDG GAL 4.47761
4 3WUD GLC GAL 11.0294
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