Receptor
PDB id Resolution Class Description Source Keywords
4I42 1.85 Å EC: 4.1.3.36 E.COLI. 1,4-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE (ECMEN COMPLEX WITH 1-HYDROXY-2-NAPHTHOYL-COA ESCHERICHIA COLI LYASE
Ref.: STRUCTURAL BASIS OF THE INDUCED-FIT MECHANISM OF 1,4-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE FROM CROTONASE FOLD SUPERFAMILY PLOS ONE V. 8 63095 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO D:306;
H:305;
B:304;
G:306;
E:306;
E:305;
H:306;
G:305;
L:304;
G:304;
C:306;
C:305;
E:307;
L:305;
C:307;
I:305;
L:307;
A:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL K:304;
E:310;
A:306;
L:309;
A:304;
F:307;
J:305;
H:309;
G:308;
B:307;
K:305;
L:308;
C:309;
J:307;
A:305;
J:306;
I:308;
I:307;
F:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PEG H:304;
C:304;
L:303;
E:304;
I:304;
B:303;
F:303;
K:303;
F:304;
D:305;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:303;
G:307;
H:307;
D:307;
L:306;
H:308;
C:308;
I:306;
F:305;
E:309;
E:308;
B:305;
B:306;
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
96.063 O4 S [O-]S...
GOL E:303;
L:302;
F:302;
D:304;
K:302;
H:303;
J:302;
G:303;
D:303;
C:303;
E:302;
D:302;
I:302;
I:303;
B:302;
G:302;
C:302;
H:302;
J:303;
D:301;
J:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
1HA L:301;
K:301;
J:301;
F:301;
A:301;
E:301;
G:301;
C:301;
B:301;
I:301;
H:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
937.698 C32 H42 N7 O18 P3 S CC(C)...
BTB C:310;
I:309;
F:308;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
BCT F:309;
D:308;
D:309;
J:308;
A:307;
I:310;
D:310;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
61.017 C H O3 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I42 1.85 Å EC: 4.1.3.36 E.COLI. 1,4-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE (ECMEN COMPLEX WITH 1-HYDROXY-2-NAPHTHOYL-COA ESCHERICHIA COLI LYASE
Ref.: STRUCTURAL BASIS OF THE INDUCED-FIT MECHANISM OF 1,4-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE FROM CROTONASE FOLD SUPERFAMILY PLOS ONE V. 8 63095 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I42 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
2 3T88 - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I52 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
2 4I4Z - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
3 4I42 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
4 3T88 - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QII - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
2 1RJN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 4QIJ Kd = 2.9 uM 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
4 3T8A - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
5 1Q51 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 4I52 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
7 4I4Z - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
8 4I42 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
9 3T88 - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1HA; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 1HA 1 1
2 COW 0.786207 0.988764
3 2NE 0.777027 1
4 BYC 0.773973 0.977528
5 ACO 0.760563 0.945055
6 CAO 0.758865 0.923913
7 BCA 0.756757 0.988764
8 3KK 0.75 0.955556
9 COS 0.746479 0.934066
10 FAQ 0.744966 0.977528
11 OXK 0.744828 0.955556
12 CO6 0.739726 0.955556
13 1VU 0.739726 0.945055
14 FYN 0.737931 0.955056
15 COO 0.736486 0.955556
16 2MC 0.734694 0.914894
17 SOP 0.732877 0.934066
18 MC4 0.731544 0.905263
19 BCO 0.72973 0.955556
20 3HC 0.72973 0.966292
21 1HE 0.72973 0.934783
22 IVC 0.72973 0.966292
23 MLC 0.72973 0.955556
24 MCA 0.724832 0.945055
25 CAA 0.724832 0.966292
26 DCA 0.723404 0.912088
27 COK 0.721088 0.934066
28 SCA 0.72 0.955556
29 A1S 0.718121 0.934066
30 HXC 0.717105 0.934783
31 CMC 0.716216 0.934066
32 1GZ 0.715232 0.945055
33 IRC 0.715232 0.966292
34 3CP 0.715232 0.934066
35 HGG 0.715232 0.955556
36 COA 0.713287 0.955056
37 0T1 0.713287 0.933333
38 4KX 0.711538 0.945652
39 30N 0.710345 0.876289
40 CO8 0.707792 0.934783
41 GRA 0.705882 0.955556
42 SCO 0.705479 0.933333
43 MYA 0.703226 0.934783
44 MFK 0.703226 0.934783
45 ST9 0.703226 0.934783
46 DCC 0.703226 0.934783
47 5F9 0.703226 0.934783
48 UCC 0.703226 0.934783
49 TGC 0.701299 0.945055
50 4CA 0.699346 0.966667
51 ETB 0.699301 0.880435
52 AMX 0.69863 0.94382
53 2CP 0.697368 0.923913
54 1CZ 0.696774 0.945055
55 CS8 0.694268 0.924731
56 WCA 0.694268 0.977778
57 CMX 0.693878 0.933333
58 F8G 0.693252 0.915789
59 COF 0.69281 0.913979
60 2KQ 0.69281 0.934783
61 0FQ 0.692308 0.955556
62 HDC 0.689873 0.934783
63 FCX 0.689189 0.903226
64 FAM 0.689189 0.913043
65 CA6 0.686667 0.85
66 CIC 0.685897 0.934066
67 S0N 0.685897 0.955556
68 MRR 0.685535 0.934783
69 MRS 0.685535 0.934783
70 HFQ 0.685535 0.977778
71 HAX 0.684564 0.913043
72 CA8 0.681818 0.887755
73 4CO 0.681529 0.966667
74 YNC 0.68125 0.945055
75 YE1 0.679739 0.966292
76 UOQ 0.679245 0.913979
77 NHW 0.679245 0.913979
78 NHM 0.679245 0.913979
79 SCD 0.677632 0.933333
80 CAJ 0.677632 0.913043
81 0ET 0.677215 0.913979
82 8Z2 0.677019 0.924731
83 MCD 0.675497 0.913043
84 CA3 0.674699 0.955556
85 1CV 0.672956 0.955556
86 COT 0.672727 0.955556
87 NMX 0.671053 0.865979
88 DAK 0.670807 0.945652
89 01A 0.666667 0.914894
90 NHQ 0.658537 0.944444
91 93P 0.641618 0.945055
92 01K 0.636905 0.934066
93 CCQ 0.63354 0.914894
94 7L1 0.627451 0.945055
95 93M 0.623595 0.945055
96 UCA 0.622857 0.956044
97 CO7 0.616352 0.955556
98 CA5 0.607955 0.914894
99 COD 0.582781 0.94382
100 5TW 0.565445 0.915789
101 4BN 0.565445 0.915789
102 OXT 0.563158 0.93617
103 BSJ 0.544503 0.924731
104 JBT 0.543147 0.916667
105 PLM COA 0.540698 0.903226
106 COA PLM 0.540698 0.903226
107 HMG 0.538012 0.923077
108 ASP ASP ASP ILE CMC NH2 0.494681 0.892473
109 PAP 0.478571 0.775281
110 SFC 0.461957 0.956044
111 RFC 0.461957 0.956044
112 191 0.460227 0.868687
113 ACE SER ASP ALY THR NH2 COA 0.458128 0.892473
114 PPS 0.448276 0.721649
115 A3P 0.435714 0.764045
116 0WD 0.431138 0.774194
117 PUA 0.402299 0.804348
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4i42.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4i42.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4i42.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4i42.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4i42.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4i42.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4i42.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4i42.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4i42.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4i42.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4i42.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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