Receptor
PDB id Resolution Class Description Source Keywords
1WN3 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TT0310 PROTEIN FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS HB8 THIOESTERASE HOT DOG FOLD PHENYLACETIC ACID DEGRADATION STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: A NOVEL INDUCED-FIT REACTION MECHANISM OF ASYMMETRIC HOT DOG THIOESTERASE PAAI J.MOL.BIOL. V. 352 212 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT E:2007;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL B:2001;
F:2002;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
HXC C:2003;
D:2004;
E:2005;
F:2006;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
865.677 C27 H46 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WN3 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TT0310 PROTEIN FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS HB8 THIOESTERASE HOT DOG FOLD PHENYLACETIC ACID DEGRADATION STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: A NOVEL INDUCED-FIT REACTION MECHANISM OF ASYMMETRIC HOT DOG THIOESTERASE PAAI J.MOL.BIOL. V. 352 212 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 1WLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1WN3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1WLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1WN3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1WLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1WN3 - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HXC; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 DCC 0.945736 1
4 MYA 0.945736 1
5 ST9 0.945736 1
6 5F9 0.945736 1
7 MFK 0.945736 1
8 UCC 0.945736 1
9 BCO 0.898438 0.977528
10 GRA 0.878788 0.955556
11 1HE 0.869231 0.956044
12 1VU 0.868217 0.988764
13 SCA 0.856061 0.955556
14 YNC 0.855072 0.945055
15 3HC 0.854962 0.966292
16 IVC 0.854962 0.966292
17 CS8 0.846715 0.988889
18 MLC 0.840909 0.955556
19 HDC 0.84058 1
20 ACO 0.837209 0.988764
21 HGG 0.835821 0.955556
22 CAA 0.834586 0.966292
23 3KK 0.824427 0.977528
24 COS 0.821705 0.934066
25 CAO 0.821705 0.923913
26 OXK 0.818182 0.955556
27 FAQ 0.816176 0.955556
28 0T1 0.8125 0.955056
29 CO6 0.81203 0.977528
30 2MC 0.80597 0.935484
31 TGC 0.804348 0.945055
32 MC4 0.801471 0.925532
33 FYN 0.796992 0.955056
34 DCA 0.796875 0.955056
35 MRR 0.795775 1
36 MRS 0.795775 1
37 MCA 0.794118 0.966667
38 COO 0.794118 0.955556
39 COK 0.791045 0.934066
40 SOP 0.791045 0.955556
41 UOQ 0.788732 0.977778
42 NHW 0.788732 0.977778
43 NHM 0.788732 0.977778
44 0ET 0.787234 0.977778
45 CMC 0.785185 0.934066
46 8Z2 0.784722 0.988889
47 COA 0.784615 0.955056
48 1GZ 0.782609 0.945055
49 COW 0.782609 0.945055
50 IRC 0.782609 0.966292
51 BYC 0.782609 0.955556
52 AMX 0.780303 0.94382
53 30N 0.780303 0.876289
54 CAJ 0.779412 0.955556
55 BCA 0.776978 0.945055
56 CMX 0.774436 0.933333
57 A1S 0.773723 0.955556
58 2NE 0.77305 0.934783
59 3CP 0.769784 0.934066
60 COF 0.769784 0.913979
61 ETB 0.769231 0.922222
62 HAX 0.762963 0.913043
63 2CP 0.76259 0.945055
64 SCO 0.761194 0.933333
65 1CZ 0.760563 0.945055
66 2KQ 0.757143 0.977778
67 FAM 0.755556 0.913043
68 FCX 0.755556 0.903226
69 SCD 0.753623 0.933333
70 CA6 0.751825 0.887755
71 MCD 0.751825 0.955556
72 4CA 0.751773 0.923913
73 NMX 0.746377 0.865979
74 WCA 0.744828 0.934783
75 4KX 0.739726 0.924731
76 CCQ 0.736111 0.935484
77 CIC 0.736111 0.934066
78 4CO 0.731034 0.923913
79 0FQ 0.731034 0.934066
80 DAK 0.72973 0.924731
81 COA MYR 0.726027 0.966667
82 PLM COA 0.726027 0.966667
83 COA PLM 0.726027 0.966667
84 01A 0.726027 0.894737
85 HFQ 0.722973 0.913979
86 1CV 0.721088 0.955556
87 CA8 0.72028 0.868687
88 YE1 0.71831 0.923077
89 1HA 0.717105 0.934783
90 NHQ 0.715232 0.944444
91 UCA 0.71519 0.977778
92 S0N 0.712329 0.913043
93 01K 0.701299 0.955556
94 CA3 0.687898 0.934066
95 COT 0.685897 0.934066
96 CA5 0.666667 0.894737
97 CO7 0.659864 0.955556
98 93P 0.652439 0.923913
99 93M 0.642857 0.923913
100 COD 0.637681 0.94382
101 HMG 0.612903 0.923077
102 5TW 0.606742 0.93617
103 4BN 0.606742 0.93617
104 OXT 0.60452 0.93617
105 JBT 0.598901 0.916667
106 BSJ 0.566667 0.904255
107 191 0.534591 0.887755
108 PAP 0.527559 0.775281
109 RFC 0.497076 0.956044
110 SFC 0.497076 0.956044
111 PPS 0.492424 0.721649
112 ACE SER ASP ALY THR NH2 COA 0.492228 0.913043
113 A3P 0.480315 0.764045
114 0WD 0.477124 0.755319
115 PTJ 0.4375 0.833333
116 1ZZ 0.4375 0.866667
117 OMR 0.431373 0.877778
118 PUA 0.425926 0.784946
119 3AM 0.421875 0.752809
120 PAJ 0.41958 0.844444
121 YLB 0.419355 0.888889
122 MDE 0.418848 0.978022
123 A22 0.415493 0.777778
124 S2N 0.412587 0.688889
125 A2D 0.409091 0.766667
126 YLP 0.409091 0.888889
127 3OD 0.408163 0.788889
128 AGS 0.405797 0.791209
129 SAP 0.405797 0.791209
130 ATR 0.405797 0.764045
131 NA7 0.40411 0.820225
132 LAQ 0.402597 0.806452
133 PSR 0.401515 0.674157
134 WAQ 0.401361 0.822222
135 ADP 0.4 0.786517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WN3; Ligand: HXC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1wn3.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WN3; Ligand: HXC; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 1wn3.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YEE 4CQ 0.01007 0.42912 None
2 3NFD COA 0.01114 0.42223 None
3 5CXX FER 0.02145 0.4077 None
4 5FUI APY 0.03333 0.42552 1.51515
5 3KV8 FAH 0.000141 0.50069 5.14706
6 2XG5 EC2 0.01409 0.41914 5.14706
7 4U60 SIA GAL NGA 0.03679 0.40342 5.88235
8 4GAH 0ET 0.00003502 0.48776 8.08823
9 4YVN EBS 0.005597 0.44565 8.08823
10 4R4U COA 0.000001356 0.56605 11.0294
11 1PN4 HDC 0.0001178 0.46839 11.0294
12 3BJK CIT 0.000002756 0.54416 11.7647
13 4MZQ 1VU 0.00007429 0.44621 13.2353
14 3D04 SAK 0.003401 0.40778 16.1765
15 2CYE COA 0.00001686 0.48706 17.2932
16 4K49 HFQ 0.0000122 0.51909 18.3824
17 4K4D HFQ 0.000000395 0.53391 25
18 4KBA 1QM 0.009463 0.42583 25
19 3F5O UOC COA 0.000000003363 0.65217 33.0882
20 4IEN COA 0.002268 0.40037 37.5
21 4ZRB COA 0.000000005016 0.58263 40.4412
Pocket No.: 3; Query (leader) PDB : 1WN3; Ligand: HXC; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 1wn3.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QLU ADE 0.002304 0.4643 3.67647
2 4CUB GAL NAG 0.03266 0.40741 5.14706
3 4RF7 ARG 0.03709 0.40154 5.14706
4 5HVJ ANP 0.02434 0.407 8.82353
5 3KRR DQX 0.02836 0.4014 8.82353
6 2D24 XYS XYS 0.01178 0.42717 10.2941
7 2WW2 SWA 0.01177 0.42218 16.1765
8 3R35 4CO 0.01412 0.41843 35.2941
Pocket No.: 4; Query (leader) PDB : 1WN3; Ligand: HXC; 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: 1wn3.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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