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: 115
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 MLC 0.72973 0.955556
20 IVC 0.72973 0.966292
21 1HE 0.72973 0.934783
22 3HC 0.72973 0.966292
23 BCO 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 HGG 0.715232 0.955556
33 3CP 0.715232 0.934066
34 IRC 0.715232 0.966292
35 1GZ 0.715232 0.945055
36 0T1 0.713287 0.933333
37 COA 0.713287 0.955056
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 5F9 0.703226 0.934783
44 ST9 0.703226 0.934783
45 UCC 0.703226 0.934783
46 DCC 0.703226 0.934783
47 MYA 0.703226 0.934783
48 MFK 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 COF 0.69281 0.913979
59 2KQ 0.69281 0.934783
60 0FQ 0.692308 0.955556
61 HDC 0.689873 0.934783
62 FCX 0.689189 0.903226
63 FAM 0.689189 0.913043
64 CA6 0.686667 0.85
65 CIC 0.685897 0.934066
66 S0N 0.685897 0.955556
67 HFQ 0.685535 0.977778
68 MRS 0.685535 0.934783
69 MRR 0.685535 0.934783
70 HAX 0.684564 0.913043
71 CA8 0.681818 0.887755
72 4CO 0.681529 0.966667
73 YNC 0.68125 0.945055
74 YE1 0.679739 0.966292
75 NHW 0.679245 0.913979
76 NHM 0.679245 0.913979
77 UOQ 0.679245 0.913979
78 SCD 0.677632 0.933333
79 CAJ 0.677632 0.913043
80 0ET 0.677215 0.913979
81 8Z2 0.677019 0.924731
82 MCD 0.675497 0.913043
83 CA3 0.674699 0.955556
84 1CV 0.672956 0.955556
85 COT 0.672727 0.955556
86 NMX 0.671053 0.865979
87 DAK 0.670807 0.945652
88 01A 0.666667 0.914894
89 NHQ 0.658537 0.944444
90 93P 0.641618 0.945055
91 01K 0.636905 0.934066
92 CCQ 0.63354 0.914894
93 93M 0.623595 0.945055
94 UCA 0.622857 0.956044
95 CO7 0.616352 0.955556
96 CA5 0.607955 0.914894
97 COD 0.582781 0.94382
98 5TW 0.565445 0.915789
99 4BN 0.565445 0.915789
100 OXT 0.563158 0.93617
101 BSJ 0.544503 0.924731
102 JBT 0.543147 0.916667
103 PLM COA 0.540698 0.903226
104 COA PLM 0.540698 0.903226
105 COA MYR 0.540698 0.903226
106 HMG 0.538012 0.923077
107 PAP 0.478571 0.775281
108 SFC 0.461957 0.956044
109 RFC 0.461957 0.956044
110 191 0.460227 0.868687
111 PPS 0.448276 0.721649
112 ACE SER ASP ALY THR NH2 COA 0.447115 0.892473
113 A3P 0.435714 0.764045
114 0WD 0.431138 0.774194
115 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: 31
This union binding pocket(no: 1) in the query (biounit: 4i42.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IF8 ADP 0.02368 0.44 1.75439
2 1AJ8 COA 0.04192 0.40592 1.75439
3 2GNB MAN 0.01739 0.44346 2.38095
4 2GN3 MMA 0.03675 0.4362 2.38095
5 2GNM MAN 0.02842 0.43508 2.38095
6 5DEQ ARA 0.03819 0.42416 2.63158
7 3X01 AMP 0.01668 0.45059 2.80702
8 3BP1 GUN 0.0285 0.42314 3.15789
9 3TW1 AHN 0.03783 0.42935 3.37553
10 1GOJ ADP 0.02449 0.43739 3.50877
11 1TZD ADP 0.01326 0.45705 4
12 1W2D ADP 0.03912 0.41996 4.15094
13 5F90 GLA GAL 0.03266 0.42945 4.48718
14 3T4L ZEA 0.02018 0.42197 5.55556
15 4P87 4NP 0.02002 0.44418 5.96491
16 1ON3 MCA 0.007421 0.4227 6.31579
17 4FCW ADP 0.04751 0.41199 7.01754
18 4ZNO SUC 0.01779 0.44309 8.42105
19 4CS9 AMP 0.03006 0.43331 9.52381
20 2ZL4 ALA ALA ALA ALA 0.02045 0.44365 10.2041
21 3VY6 BGC BGC 0.04599 0.40503 11.3475
22 1T5C ADP 0.02858 0.43396 11.5789
23 5FUS DAO 0.02242 0.42955 11.5789
24 4XW2 SIM 0.014 0.45898 12.1212
25 1SG4 CO8 0.0007061 0.46444 28.4615
26 4IZC 1GZ 0.000003771 0.54083 34.9091
27 2NP9 YE1 0.0001976 0.47185 37.5439
28 1NZY BCA 0.0000001213 0.62174 40.1487
29 1JXZ BCA 0.0000002989 0.60505 40.1487
30 2VSU ACO 0.000002086 0.62069 40.3636
31 5JBX COA 0.0000003354 0.6527 45.977
Pocket No.: 2; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4I42; Ligand: 1HA; 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: 4i42.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4I42; Ligand: 1HA; 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: 4i42.bio1) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found: 69
This union binding pocket(no: 6) in the query (biounit: 4i42.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XG5 A2G 0.0307 0.41005 None
2 3P13 RIP 0.04591 0.40452 None
3 2ALG DAO 0.03804 0.40371 None
4 2V7O DRN 0.02897 0.40622 1.40351
5 2VN9 GVD 0.03116 0.40457 1.40351
6 2ZO9 MLI 0.0355 0.40612 1.82482
7 1DKU AP2 0.042 0.41172 2.10526
8 2WE0 UMP 0.02367 0.4069 2.10526
9 2J0W ASP 0.04589 0.40139 2.10526
10 2WN6 NDP 0.02284 0.40055 2.10526
11 2GMM MAN MAN 0.04267 0.40368 2.38095
12 2GN3 MAN 0.03526 0.40343 2.38095
13 2PHU MAN MAN 0.03839 0.40331 2.38095
14 3COB ADP 0.008171 0.44261 2.45614
15 5A1S FLC 0.01235 0.43231 2.45614
16 1RQH PYR 0.03176 0.40477 2.45614
17 2G50 PYR 0.02128 0.40863 2.80702
18 2AGC DAO 0.01648 0.41897 3.08642
19 2FKA BEF 0.03024 0.40123 3.10078
20 4PQG NAG 0.01825 0.41668 3.15789
21 5HVJ ANP 0.0323 0.40521 3.15789
22 4IP7 FLC 0.03836 0.40372 3.15789
23 4WNP 3RJ 0.0175 0.40275 3.15789
24 2J0B UDP 0.0218 0.41872 3.21429
25 1VBO MAN MAN MAN 0.03562 0.40394 3.3557
26 4NEC SAH 0.00868 0.41713 3.40909
27 4GGZ BTN 0.02933 0.40217 3.47826
28 4KCT PYR 0.02595 0.40871 3.50877
29 1A8S PPI 0.02793 0.40424 3.663
30 4DSU BZI 0.02321 0.41627 3.7037
31 4G8R 96P 0.02777 0.40963 3.85965
32 2GMV PEP 0.0338 0.40392 3.85965
33 3NV6 CAM 0.001396 0.44875 4.21053
34 3QDK QDK 0.02171 0.40789 4.21053
35 1XXR MAN 0.01885 0.4135 4.34783
36 5F90 GLA GAL BGC 5VQ 0.0291 0.41085 4.48718
37 5F90 LMR 0.02466 0.4097 4.48718
38 1W6F ISZ 0.02967 0.41405 4.67626
39 5WGR PM7 0.01255 0.403 4.91228
40 2C3H GLC GLC 0.04941 0.40314 5.10204
41 3FU7 3DM 0.02909 0.41646 5.26316
42 4CIB 7UZ 0.02551 0.41527 5.26316
43 4C2G ALA ALA ALA ALA 0.02501 0.40956 5.26316
44 2XG5 EC5 0.02854 0.41664 5.50459
45 2XG5 EC2 0.02854 0.41664 5.50459
46 5X2N ALA 0.0403 0.4018 5.61404
47 5DA3 58V 0.0312 0.4008 5.66038
48 3CYQ AMU 0.02599 0.41268 5.7971
49 2PUL ACP 0.01062 0.413 5.96491
50 5E9G GLV 0.0315 0.40184 5.96491
51 2KIN ADP 0.0374 0.40637 6
52 1WHT BZS 0.02251 0.41695 6.25
53 3V1S 0LH 0.03733 0.40404 6.31579
54 5KAX RHQ 0.02924 0.41005 6.62651
55 1YXM ADE 0.01793 0.42843 6.66667
56 1P0Z FLC 0.02665 0.40834 6.87023
57 1VKF CIT 0.0279 0.40462 6.91489
58 1FAO 4IP 0.03212 0.40787 7.14286
59 1L7P SEP 0.03345 0.40296 7.58294
60 4Y8D 49J 0.03103 0.40867 7.7193
61 1Q8Y ADE 0.03038 0.40514 8.42105
62 1X9I G6Q 0.02491 0.40214 8.77193
63 2WEL K88 0.03474 0.40617 10
64 2OG2 MLI 0.04104 0.40043 10.1754
65 4JGP PYR 0.02274 0.41757 13.3641
66 5W97 CHD 0.04091 0.40175 18.3673
67 1KUJ MMA 0.02321 0.41083 38.8889
68 2VSS ACO 0.0000003001 0.49741 40.2174
69 5JBX MLI 0.0263 0.41251 45.977
Pocket No.: 7; Query (leader) PDB : 4I42; Ligand: 1HA; 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: 4i42.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4I42; Ligand: 1HA; 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: 4i42.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4I42; Ligand: 1HA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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