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 CANDIDA TROPICALIS MULTIFUNCTIONAL ENZYME TYPE 2 COMPLEXED W ITH (3R)-HYDROXYDECANOYL-COA. CANDIDA TROPICALIS HOT-DOG FOLD HYDRATASE 2 MOTIF OXYANION HOLE ENZYME- PRODUCT COMPLEX LYASE
Ref.: A TWO-DOMAIN STRUCTURE OF ONE SUBUNIT EXPLAINS UNIQUE 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 CANDIDA TROPICALIS MULTIFUNCTIONAL ENZYME TYPE 2 COMPLEXED W ITH (3R)-HYDROXYDECANOYL-COA. CANDIDA TROPICALIS HOT-DOG FOLD HYDRATASE 2 MOTIF OXYANION HOLE ENZYME- PRODUCT COMPLEX LYASE
Ref.: A TWO-DOMAIN STRUCTURE OF ONE SUBUNIT EXPLAINS UNIQUE 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: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 HDC 1 1
2 CO8 0.868613 1
3 DCC 0.862319 1
4 UCC 0.862319 1
5 MYA 0.862319 1
6 ST9 0.862319 1
7 5F9 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 MRS 0.838028 1
13 MRR 0.838028 1
14 BCO 0.830882 0.977528
15 IVC 0.830882 0.966292
16 3HC 0.830882 0.966292
17 1VU 0.82963 0.988764
18 CS8 0.811189 0.988889
19 1HE 0.804348 0.956044
20 MLC 0.804348 0.955556
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 CAO 0.785185 0.923913
29 COS 0.785185 0.934066
30 OXK 0.782609 0.955556
31 FAQ 0.78169 0.955556
32 NHM 0.780822 0.977778
33 NHW 0.780822 0.977778
34 UOQ 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 MCA 0.760563 0.966667
42 COO 0.760563 0.955556
43 YNC 0.758389 0.945055
44 SOP 0.757143 0.955556
45 COK 0.757143 0.934066
46 MC4 0.755245 0.925532
47 A1S 0.753521 0.955556
48 CMC 0.751773 0.934066
49 1GZ 0.75 0.945055
50 IRC 0.75 0.966292
51 BYC 0.75 0.955556
52 COA 0.75 0.955056
53 AMX 0.746377 0.94382
54 30N 0.746377 0.876289
55 BCA 0.744828 0.945055
56 2CP 0.743056 0.945055
57 CCQ 0.741497 0.935484
58 2NE 0.741497 0.934783
59 CMX 0.741007 0.933333
60 3CP 0.737931 0.934066
61 FCX 0.735714 0.903226
62 FAM 0.735714 0.913043
63 ETB 0.735294 0.922222
64 CAJ 0.734266 0.955556
65 HAX 0.730496 0.913043
66 1CZ 0.72973 0.945055
67 SCO 0.728571 0.933333
68 NMX 0.727273 0.865979
69 2KQ 0.726027 0.977778
70 COF 0.726027 0.913979
71 SCD 0.722222 0.933333
72 4CA 0.721088 0.923913
73 MCD 0.72028 0.955556
74 CA6 0.72028 0.887755
75 CIC 0.718121 0.934066
76 WCA 0.715232 0.934783
77 4KX 0.710526 0.924731
78 HFQ 0.705882 0.913979
79 0FQ 0.701987 0.934066
80 4CO 0.701987 0.923913
81 DAK 0.701299 0.924731
82 01A 0.697368 0.894737
83 01K 0.696203 0.955556
84 S0N 0.695364 0.913043
85 1CV 0.69281 0.955556
86 CA8 0.691275 0.868687
87 1HA 0.689873 0.934783
88 YE1 0.689189 0.923077
89 NHQ 0.687898 0.944444
90 UCA 0.678788 0.977778
91 PLM COA 0.664516 0.966667
92 COA PLM 0.664516 0.966667
93 COA MYR 0.664516 0.966667
94 COT 0.660494 0.934066
95 93P 0.658683 0.923913
96 CA3 0.652439 0.934066
97 93M 0.649123 0.923913
98 CO7 0.644737 0.955556
99 CA5 0.633136 0.894737
100 COD 0.611111 0.94382
101 5TW 0.595628 0.93617
102 4BN 0.595628 0.93617
103 HMG 0.590062 0.923077
104 OXT 0.576087 0.93617
105 JBT 0.563158 0.916667
106 BSJ 0.548387 0.904255
107 S2N 0.540741 0.688889
108 191 0.515152 0.887755
109 PAP 0.503759 0.775281
110 ACE SER ASP ALY THR NH2 COA 0.5 0.913043
111 SFC 0.488636 0.956044
112 RFC 0.488636 0.956044
113 PPS 0.471014 0.721649
114 0WD 0.468354 0.755319
115 A3P 0.458647 0.764045
116 1ZZ 0.42953 0.866667
117 OMR 0.424051 0.877778
118 MDE 0.420513 0.978022
119 PTJ 0.42 0.833333
120 YLB 0.4125 0.888889
121 PUA 0.410714 0.784946
122 A22 0.408163 0.777778
123 3AM 0.402985 0.752809
124 YLP 0.402516 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PN4; Ligand: HDC; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 1pn4.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K49 HFQ 0.0001145 0.47088 None
2 2VDF OCT 0.000176 0.49083 1.18577
3 3LQV ADE 0.007921 0.43935 1.73913
4 3BJK CIT 0.00001658 0.5029 1.96078
5 4ZRB COA 0.0001624 0.41472 2.18978
6 4MOB COA 0.0003447 0.43425 2.5
7 2G30 ALA ALA PHE 0.0007147 0.43456 2.71318
8 5HVJ ANP 0.01476 0.42636 2.85714
9 1O9U ADZ 0.01854 0.40385 2.85714
10 5NJI 8Z2 0.00002415 0.48746 3.10559
11 2Z48 NGA 0.0219 0.43102 3.57143
12 2Z48 A2G 0.04859 0.40681 3.57143
13 3KV8 FAH 0.0002273 0.48408 3.59712
14 1UGX GAL MGC 0.02017 0.41183 3.7594
15 4LO2 GAL BGC 0.005212 0.44991 4.08163
16 2XG5 EC2 0.01921 0.41724 4.62428
17 2XG5 EC5 0.01921 0.41724 4.62428
18 5WSY 7UC 0.02268 0.40921 4.62428
19 3F5O UOC COA 0.0003723 0.44112 6.08108
20 4MZQ 1VU 0.000000252 0.51909 6.25
21 4CQK PIO 0.0181 0.42458 6.38298
22 2X1L ADN 0.0208 0.40719 6.42857
23 4K4D HFQ 0.00001338 0.46443 7.29927
24 4GAH 0ET 0.00003908 0.47492 7.6555
25 4IEN COA 0.000907 0.40071 7.97546
26 2CYE COA 0.00001624 0.47332 9.02256
27 4CL6 7SB 0.00007397 0.44332 10.5263
28 3KP6 SAL 0.02208 0.4218 10.596
29 2Q3M MLA 0.00933 0.41325 10.7143
30 1WN3 HXC 0.0001178 0.46839 11.0294
31 1YQC GLV 0.006655 0.45377 12.9412
32 4M20 COA 0.00169 0.4031 13.3858
33 2V1O COA 0.0004163 0.43473 23.8411
Pocket No.: 2; Query (leader) PDB : 1PN4; Ligand: HDC; 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: 1pn4.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PN4; Ligand: HDC; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 1pn4.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XG0 CIT 0.0368 0.40324 2.5
2 3AJ6 NGA 0.0383 0.40818 3.21429
3 4KBA 1QM 0.01856 0.40232 4.28571
4 1OFL NGK GCD 0.00787 0.43965 4.64286
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