Receptor
PDB id Resolution Class Description Source Keywords
1PN4 2.35 Å EC: 4.2.1.- CRYSTAL STRUCTURE OF 2-ENOYL-COA HYDRATASE 2 DOMAIN OF CANDI TROPICALIS MULTIFUNCTIONAL ENZYME TYPE 2 COMPLEXED WITH (3RH YDROXYDECANOYL-COA. CANDIDA TROPICALIS HOT-DOG FOLD HYDRATASE 2 MOTIF OXYANION HOLE ENZYME-PRODUCOMPLEX LYASE
Ref.: A TWO-DOMAIN STRUCTURE OF ONE SUBUNIT EXPLAINS UNIQ FEATURES OF EUKARYOTIC HYDRATASE 2. J.BIOL.CHEM. V. 279 24666 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:504;
B:501;
B:502;
B:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HDC A:1277;
B:2277;
D:3277;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
937.783 C31 H54 N7 O18 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PN4 2.35 Å EC: 4.2.1.- CRYSTAL STRUCTURE OF 2-ENOYL-COA HYDRATASE 2 DOMAIN OF CANDI TROPICALIS MULTIFUNCTIONAL ENZYME TYPE 2 COMPLEXED WITH (3RH YDROXYDECANOYL-COA. CANDIDA TROPICALIS HOT-DOG FOLD HYDRATASE 2 MOTIF OXYANION HOLE ENZYME-PRODUCOMPLEX LYASE
Ref.: A TWO-DOMAIN STRUCTURE OF ONE SUBUNIT EXPLAINS UNIQ FEATURES OF EUKARYOTIC HYDRATASE 2. J.BIOL.CHEM. V. 279 24666 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PN4 - HDC C31 H54 N7 O18 P3 S CCCCCCC[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PN4 - HDC C31 H54 N7 O18 P3 S CCCCCCC[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PN4 - HDC C31 H54 N7 O18 P3 S CCCCCCC[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HDC; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 HDC 1 1
2 CO8 0.868613 1
3 DCC 0.862319 1
4 5F9 0.862319 1
5 MYA 0.862319 1
6 ST9 0.862319 1
7 UCC 0.862319 1
8 MFK 0.862319 1
9 0ET 0.856115 0.977778
10 HXC 0.84058 1
11 HGG 0.839416 0.955556
12 MRR 0.838028 1
13 MRS 0.838028 1
14 IVC 0.830882 0.966292
15 3HC 0.830882 0.966292
16 BCO 0.830882 0.977528
17 1VU 0.82963 0.988764
18 CS8 0.811189 0.988889
19 MLC 0.804348 0.955556
20 1HE 0.804348 0.956044
21 ACO 0.8 0.988764
22 CAA 0.798561 0.966292
23 SCA 0.792857 0.955556
24 CO6 0.789855 0.977528
25 8Z2 0.789116 0.988889
26 GRA 0.788732 0.955556
27 3KK 0.788321 0.977528
28 COS 0.785185 0.934066
29 CAO 0.785185 0.923913
30 OXK 0.782609 0.955556
31 FAQ 0.78169 0.955556
32 NHM 0.780822 0.977778
33 UOQ 0.780822 0.977778
34 NHW 0.780822 0.977778
35 0T1 0.776119 0.955056
36 FYN 0.775362 0.955056
37 2MC 0.771429 0.935484
38 TGC 0.770833 0.945055
39 COW 0.762238 0.945055
40 DCA 0.761194 0.955056
41 COO 0.760563 0.955556
42 MCA 0.760563 0.966667
43 YNC 0.758389 0.945055
44 SOP 0.757143 0.955556
45 COK 0.757143 0.934066
46 YXS 0.755245 0.887755
47 YXR 0.755245 0.887755
48 MC4 0.755245 0.925532
49 A1S 0.753521 0.955556
50 CMC 0.751773 0.934066
51 IRC 0.75 0.966292
52 COA 0.75 0.955056
53 1GZ 0.75 0.945055
54 KFV 0.75 0.896907
55 BYC 0.75 0.955556
56 AMX 0.746377 0.94382
57 30N 0.746377 0.876289
58 BCA 0.744828 0.945055
59 2CP 0.743056 0.945055
60 CCQ 0.741497 0.935484
61 2NE 0.741497 0.934783
62 CMX 0.741007 0.933333
63 3CP 0.737931 0.934066
64 FCX 0.735714 0.903226
65 FAM 0.735714 0.913043
66 ETB 0.735294 0.922222
67 CAJ 0.734266 0.955556
68 HAX 0.730496 0.913043
69 1CZ 0.72973 0.945055
70 SCO 0.728571 0.933333
71 NMX 0.727273 0.865979
72 2KQ 0.726027 0.977778
73 COF 0.726027 0.913979
74 SCD 0.722222 0.933333
75 4CA 0.721088 0.923913
76 MCD 0.72028 0.955556
77 CA6 0.72028 0.887755
78 CIC 0.718121 0.934066
79 WCA 0.715232 0.934783
80 J5H 0.712418 0.955556
81 4KX 0.710526 0.924731
82 YZS 0.708333 0.887755
83 KGP 0.708333 0.887755
84 HFQ 0.705882 0.913979
85 4CO 0.701987 0.923913
86 0FQ 0.701987 0.934066
87 DAK 0.701299 0.924731
88 01A 0.697368 0.894737
89 01K 0.696203 0.955556
90 S0N 0.695364 0.913043
91 KGJ 0.693878 0.876289
92 1CV 0.69281 0.955556
93 KGA 0.691275 0.867347
94 CA8 0.691275 0.868687
95 1HA 0.689873 0.934783
96 SO5 0.689189 0.878788
97 LCV 0.689189 0.878788
98 YE1 0.689189 0.923077
99 NHQ 0.687898 0.944444
100 UCA 0.678788 0.977778
101 F8G 0.670807 0.93617
102 7L1 0.668966 0.988764
103 PLM COA 0.664516 0.966667
104 COA PLM 0.664516 0.966667
105 COT 0.660494 0.934066
106 93P 0.658683 0.923913
107 CA3 0.652439 0.934066
108 93M 0.649123 0.923913
109 CO7 0.644737 0.955556
110 CA5 0.633136 0.894737
111 N9V 0.620253 0.923913
112 COD 0.611111 0.94382
113 4BN 0.595628 0.93617
114 5TW 0.595628 0.93617
115 HMG 0.590062 0.923077
116 OXT 0.576087 0.93617
117 JBT 0.563158 0.916667
118 COA FLC 0.562092 0.922222
119 BSJ 0.548387 0.904255
120 S2N 0.540741 0.688889
121 ASP ASP ASP ILE CMC NH2 0.530726 0.913043
122 191 0.515152 0.887755
123 PAP 0.503759 0.775281
124 ACE SER ASP ALY THR NH2 COA 0.497409 0.913043
125 RFC 0.488636 0.956044
126 SFC 0.488636 0.956044
127 PPS 0.471014 0.721649
128 0WD 0.468354 0.755319
129 A3P 0.458647 0.764045
130 1ZZ 0.42953 0.866667
131 OMR 0.424051 0.877778
132 MDE 0.420513 0.978022
133 PTJ 0.42 0.833333
134 YLB 0.4125 0.888889
135 PUA 0.410714 0.784946
136 A22 0.408163 0.777778
137 3AM 0.402985 0.752809
138 YLP 0.402516 0.888889
139 9BG 0.4 0.755319
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PN4; Ligand: HDC; 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: 1pn4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PN4; Ligand: HDC; 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: 1pn4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PN4; Ligand: HDC; 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: 1pn4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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