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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: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 HDC 1 1
2 CO8 0.868613 1
3 UCC 0.862319 1
4 MYA 0.862319 1
5 DCC 0.862319 1
6 5F9 0.862319 1
7 ST9 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 3HC 0.830882 0.966292
15 BCO 0.830882 0.977528
16 IVC 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 NHW 0.780822 0.977778
33 UOQ 0.780822 0.977778
34 NHM 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 MC4 0.755245 0.925532
47 A1S 0.753521 0.955556
48 CMC 0.751773 0.934066
49 COA 0.75 0.955056
50 1GZ 0.75 0.945055
51 IRC 0.75 0.966292
52 BYC 0.75 0.955556
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 2NE 0.741497 0.934783
58 CCQ 0.741497 0.935484
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 COF 0.726027 0.913979
70 2KQ 0.726027 0.977778
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 4CO 0.701987 0.923913
80 0FQ 0.701987 0.934066
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 F8G 0.670807 0.93617
92 7L1 0.668966 0.988764
93 PLM COA 0.664516 0.966667
94 COA PLM 0.664516 0.966667
95 COT 0.660494 0.934066
96 93P 0.658683 0.923913
97 CA3 0.652439 0.934066
98 93M 0.649123 0.923913
99 CO7 0.644737 0.955556
100 CA5 0.633136 0.894737
101 COD 0.611111 0.94382
102 5TW 0.595628 0.93617
103 4BN 0.595628 0.93617
104 HMG 0.590062 0.923077
105 OXT 0.576087 0.93617
106 JBT 0.563158 0.916667
107 BSJ 0.548387 0.904255
108 S2N 0.540741 0.688889
109 ASP ASP ASP ILE CMC NH2 0.530726 0.913043
110 191 0.515152 0.887755
111 PAP 0.503759 0.775281
112 ACE SER ASP ALY THR NH2 COA 0.497409 0.913043
113 SFC 0.488636 0.956044
114 RFC 0.488636 0.956044
115 PPS 0.471014 0.721649
116 0WD 0.468354 0.755319
117 A3P 0.458647 0.764045
118 1ZZ 0.42953 0.866667
119 OMR 0.424051 0.877778
120 MDE 0.420513 0.978022
121 PTJ 0.42 0.833333
122 YLB 0.4125 0.888889
123 PUA 0.410714 0.784946
124 A22 0.408163 0.777778
125 3AM 0.402985 0.752809
126 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 with APoc: 125
This union binding pocket(no: 1) in the query (biounit: 1pn4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4K49 HFQ None
2 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
3 2VDF OCT 1.18577
4 1SQL GUN 1.36986
5 3LQV ADE 1.73913
6 4RF7 ARG 1.78571
7 4LYA ATP 1.78571
8 4WOE ADP 1.78571
9 3BP1 GUN 1.78571
10 1OFZ FUC 1.78571
11 3BJK CIT 1.96078
12 4XBA GMP 2
13 3CQL NAG 2.05761
14 1GPM AMP 2.14286
15 4AF0 MOA 2.14286
16 5H4S RAM 2.14286
17 4ZRB COA 2.18978
18 1RJW ETF 2.5
19 4MOB COA 2.5
20 5FPE 3TR 2.5
21 4XFR CIT 2.5
22 5JBX MLI 2.68199
23 2G30 ALA ALA PHE 2.71318
24 4EZW ASN ARG LEU LEU LEU THR GLY 2.73973
25 1LVW TYD 2.85714
26 5HVJ ANP 2.85714
27 4ZH7 FUC GAL NAG GAL FUC 2.85714
28 1O9U ADZ 2.85714
29 3GJB AKG 2.85714
30 3TW1 AHN 2.95359
31 3RK1 ATP 2.95359
32 5NJI 8Z2 3.10559
33 6EK3 OUL 3.16742
34 4WEY EG6 3.1746
35 4B2D SER 3.21429
36 1H5R THM 3.21429
37 4XFM THE 3.21429
38 1W55 C 3.21429
39 4G9N NGA 3.4965
40 1VPM COA 3.5503
41 2Z49 AMG 3.57143
42 2Z48 NGA 3.57143
43 5EO8 TFU 3.57143
44 4UCI ADN 3.57143
45 2Z48 A2G 3.57143
46 3KV8 FAH 3.59712
47 5LX6 78P 3.66492
48 1UGX GAL MGC 3.7594
49 5F6U 5VK 3.82166
50 3CM2 X23 3.84615
51 4OUJ LBT 3.92857
52 3THR C2F 3.92857
53 4FK7 P34 3.93013
54 5OQW A4E 3.93701
55 2Y9G LAT 4
56 2Y9G LBT 4
57 6FA4 D1W 4.04624
58 4LO2 GAL BGC 4.08163
59 4O08 PO6 4.28571
60 1H5S TMP 4.28571
61 2W5P CL8 4.28571
62 3CF6 SP1 4.28571
63 3UW5 MAA CHG PRO 0DQ 4.31034
64 1MT1 AG2 4.42478
65 5C83 4YN 4.54545
66 2XOC ADP 4.5977
67 2XG5 EC2 4.62428
68 2XG5 EC5 4.62428
69 5WSY 7UC 4.62428
70 4HZO COA 4.64286
71 5CZY SAM 4.64286
72 3DXY SAM 5.04587
73 1I1E DM2 5.35714
74 1ELI PYC 5.35714
75 2ZX2 RAM 5.64103
76 5EJL C2E 5.64516
77 5L4R CPT 5.7971
78 4DC2 ADE 6.07143
79 3F5O UOC COA 6.08108
80 3HCH RSM 6.16438
81 4MZQ 1VU 6.25
82 1QKQ MAN 6.33803
83 4CQK PIO 6.38298
84 4WNB 4BN 6.41711
85 2X1L ADN 6.42857
86 6DZN AE3 6.57277
87 5XQW 8EU 7.109
88 5JBE MAL 7.14286
89 6MJ7 ARG 7.27273
90 4K4D HFQ 7.29927
91 1OYF MHN 7.43802
92 5KJW 53C 7.5
93 1MEX RAC 7.51174
94 5M6N 7H9 7.62712
95 4GAH 0ET 7.6555
96 4MTI 2DX 7.82609
97 3R35 4CO 7.94702
98 4IEN COA 7.97546
99 3KIF GDL 8.49057
100 4PO2 ASN ARG LEU LEU LEU THR GLY 8.93617
101 2CYE COA 9.02256
102 4EZD SEY 9.28571
103 6BJO DUY 9.6
104 3IWD M2T 10.2941
105 2X24 X24 10.3571
106 3BMN AX3 10.4167
107 4CL6 7SB 10.5263
108 3KP6 SAL 10.596
109 2Q3M MLA 10.7143
110 5W97 CHD 10.7143
111 5ZCO CHD 10.7143
112 1KNM LAT 10.7692
113 1WN3 HXC 11.0294
114 5FII PHE 11.7647
115 3QH2 3NM 12.2172
116 2BS5 BGC GAL FUC 12.2222
117 1M0W 3GC 12.8571
118 1YQC GLV 12.9412
119 4M20 COA 13.3858
120 6F5W KG1 13.9286
121 1PTR PRB 16
122 2VL1 GLY GLY 16.0714
123 3SAO DBH 16.875
124 1MID LAP 20.8791
125 2V1O COA 23.8411
Pocket No.: 2; Query (leader) PDB : 1PN4; Ligand: HDC; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 1pn4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 2FUE M1P 1.9084
3 5YJS SAL 2.14286
4 4CJN QNZ 2.14286
5 1ZX5 LFR 2.5
6 4ZQX ATP 2.53165
7 1BC5 ACE ASN TRP GLU THR PHE 2.60223
8 3AJ6 NGA 3.21429
9 3MYU VIB 3.21429
10 4B4Q A2G GAL NAG FUC GAL GLC 3.31126
11 5C9P FUC 3.57143
12 3ESS 18N 3.91304
13 4NAE 1GP 4
14 5NC1 NAG 4.21941
15 1OFL NGK GCD 4.64286
16 3NBC LAT 4.72973
17 2VSL MAA LYS PRO PHE 5.20833
18 3NY4 SMX 5.28302
19 5IHE D5M 5.71429
20 4JCA CIT 7.18563
21 5F7Y GLC GAL NAG GAL FUC A2G 10
22 3QPB URA 10.7143
23 2OUA AES 11.7021
24 3WW2 SF9 12.1094
25 3RMK BML 14.4578
26 4ZGR NGA GAL 14.9425
27 4UWM FMN 21.4286
Pocket No.: 3; Query (leader) PDB : 1PN4; Ligand: HDC; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 1pn4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5T9C G3P 1.49254
2 5DZ2 212 1.78571
3 4XG0 CIT 2.5
4 4GC1 MAN MAN 2.53623
5 3EF0 ALF 2.85714
6 6FHQ DE5 3.44828
7 1OKE BOG 3.57143
8 5X80 SAL 3.75
9 2HK9 SKM 4
10 4KBA 1QM 4.28571
11 2ZQO NGA 5.38462
12 4PEG 5GP 6.78571
13 4LS3 HIS 7.5
14 2D24 XYS XYS 7.85714
15 1Y4C GLC GLC 8.21429
16 43CA NPO 8.84956
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