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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 1443 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 1205 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 1039 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: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 HXC 1 1
2 CO8 0.953125 1
3 MFK 0.945736 1
4 UCC 0.945736 1
5 MYA 0.945736 1
6 DCC 0.945736 1
7 5F9 0.945736 1
8 ST9 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 COO 0.794118 0.955556
38 MCA 0.794118 0.966667
39 SOP 0.791045 0.955556
40 COK 0.791045 0.934066
41 UOQ 0.788732 0.977778
42 NHM 0.788732 0.977778
43 NHW 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 BYC 0.782609 0.955556
49 IRC 0.782609 0.966292
50 1GZ 0.782609 0.945055
51 COW 0.782609 0.945055
52 30N 0.780303 0.876289
53 AMX 0.780303 0.94382
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 FCX 0.755556 0.903226
68 FAM 0.755556 0.913043
69 SCD 0.753623 0.933333
70 MCD 0.751825 0.955556
71 CA6 0.751825 0.887755
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 PLM COA 0.726027 0.966667
82 COA PLM 0.726027 0.966667
83 01A 0.726027 0.894737
84 HFQ 0.722973 0.913979
85 1CV 0.721088 0.955556
86 CA8 0.72028 0.868687
87 YE1 0.71831 0.923077
88 1HA 0.717105 0.934783
89 NHQ 0.715232 0.944444
90 UCA 0.71519 0.977778
91 S0N 0.712329 0.913043
92 01K 0.701299 0.955556
93 F8G 0.696774 0.93617
94 CA3 0.687898 0.934066
95 COT 0.685897 0.934066
96 7L1 0.685714 0.988764
97 CA5 0.666667 0.894737
98 CO7 0.659864 0.955556
99 93P 0.652439 0.923913
100 93M 0.642857 0.923913
101 COD 0.637681 0.94382
102 HMG 0.612903 0.923077
103 4BN 0.606742 0.93617
104 5TW 0.606742 0.93617
105 OXT 0.60452 0.93617
106 JBT 0.598901 0.916667
107 BSJ 0.566667 0.904255
108 ASP ASP ASP ILE CMC NH2 0.54023 0.913043
109 191 0.534591 0.887755
110 PAP 0.527559 0.775281
111 RFC 0.497076 0.956044
112 SFC 0.497076 0.956044
113 PPS 0.492424 0.721649
114 ACE SER ASP ALY THR NH2 COA 0.489474 0.913043
115 A3P 0.480315 0.764045
116 0WD 0.477124 0.755319
117 PTJ 0.4375 0.833333
118 1ZZ 0.4375 0.866667
119 OMR 0.431373 0.877778
120 PUA 0.425926 0.784946
121 3AM 0.421875 0.752809
122 PAJ 0.41958 0.844444
123 YLB 0.419355 0.888889
124 MDE 0.418848 0.978022
125 A22 0.415493 0.777778
126 S2N 0.412587 0.688889
127 YLP 0.409091 0.888889
128 A2D 0.409091 0.766667
129 3OD 0.408163 0.788889
130 ATR 0.405797 0.764045
131 AGS 0.405797 0.791209
132 SAP 0.405797 0.791209
133 NA7 0.40411 0.820225
134 LAQ 0.402597 0.806452
135 PSR 0.401515 0.674157
136 WAQ 0.401361 0.822222
137 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 with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 1wn3.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 4YEE 4CQ None
3 3NFD COA None
4 2BVE PH5 None
5 5M36 9SZ None
6 5CXX FER None
7 3KP6 SAL None
8 2P3B 3TL None
9 3IWD M2T None
10 5M37 9SZ None
11 5FUI APY 1.51515
12 5VCM UDP 2.94118
13 1L7N ALF 2.94118
14 2IDO TMP 2.94118
15 1FTH A3P 3.27869
16 3VSV XYS 3.67647
17 1C3V PDC 3.67647
18 3ICS ADP 4.41176
19 1F9V ADP 4.41176
20 4KTP BGC 4.41176
21 4NOS ITU 4.41176
22 3KV8 FAH 5.14706
23 3B9Z CO2 5.14706
24 3E7S AT2 5.14706
25 2XG5 EC2 5.14706
26 2XG5 EC5 5.14706
27 1XTT U5P 5.14706
28 2IO8 CYS 5.14706
29 1T3D CYS 5.14706
30 5D2H AKG 5.88235
31 2J5B TYE 5.88235
32 4U60 SIA GAL NGA 5.88235
33 2Y7P SAL 5.88235
34 3B6O TMP 5.88235
35 1RZX ACE VAL LYS GLU SER LEU VAL 6.12245
36 1RL4 BRR 6.61765
37 3PTG 932 6.61765
38 2PCU ASP 6.61765
39 3ZPG 5GP 7.35294
40 5Y02 MXN 7.47664
41 4GAH 0ET 8.08823
42 4HZO COA 8.08823
43 4YVN EBS 8.08823
44 3RS8 ALA TRP LEU PHE GLU ALA 8.08823
45 1Z0N BCD 8.33333
46 1MJT ITU 9.55882
47 4BHL ARG 9.55882
48 2Z9I GLY ALA THR VAL 10.2941
49 1I1E DM2 10.2941
50 4R4U COA 11.0294
51 1PN4 HDC 11.0294
52 4IJ6 SEP 11.0294
53 3BJK CIT 11.7647
54 5A7V MAN 11.7647
55 5A7V BMA 11.7647
56 1YRO UDP 11.7647
57 4W6Z ETF 11.7647
58 4Q5M ROC 11.7647
59 5Z84 CHD 12.766
60 4MZQ 1VU 13.2353
61 5L2R MLA 13.9706
62 1JBU BEN 14.2857
63 2Z49 AMG 14.7059
64 3D04 SAK 16.1765
65 5AHN IMP 16.9118
66 2CYE COA 17.2932
67 5WHT SIA GAL 17.6471
68 4K49 HFQ 18.3824
69 2OZ5 7XY 19.8529
70 4K4D HFQ 25
71 4KBA 1QM 25
72 4GNC ASO 30.1471
73 3KB6 LAC 32.3529
74 3F5O UOC COA 33.0882
75 3R35 4CO 35.2941
76 4IEN COA 37.5
77 4ZRB COA 40.4412
Pocket No.: 2; Query (leader) PDB : 1WN3; Ligand: HXC; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 1wn3.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5UWA 8ND None
2 1R1Q ACE ARG GLU PTR VAL ASN VAL None
3 3GDN MXN 3.67647
4 6A46 DCM 3.67647
5 5HV7 RBL 4.41176
6 4YMZ 13P 4.41176
7 2P0D I3P 4.65116
8 5EYW PGA 5.14706
9 1GVF PGH 5.14706
10 1SW1 PBE 6.61765
11 5C9P FUC 6.61765
12 1ONI BEZ 6.61765
13 5KBZ 3B2 12.5
14 6GNO XDI 12.5926
15 4RHS SIA SIA GAL 19.6721
Pocket No.: 3; Query (leader) PDB : 1WN3; Ligand: HXC; Similar sites found with APoc: 32
This union binding pocket(no: 3) in the query (biounit: 1wn3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1CBK ROI None
2 4XJ2 FMN 2.20588
3 3SJK LYS PRO VAL LEU ARG THR ALA 2.20588
4 2NGR AF3 2.94118
5 2QLU ADE 3.67647
6 3ALT MLB 3.67647
7 5Z21 OXM 4.41176
8 4D5G FAD 4.41176
9 4D5G TPP 4.41176
10 1O9U ADZ 5.14706
11 4CUB GAL NAG 5.14706
12 3JU6 ARG 5.14706
13 4RF7 ARG 5.14706
14 4DC2 ADE 5.88235
15 1JPA ANP 5.88235
16 2WEL K88 5.88235
17 5Z20 OXM 6.61765
18 4FRZ ADP 8.08823
19 1VBO MAN MAN MAN 8.72483
20 5XLS URA 8.82353
21 5HVJ ANP 8.82353
22 4YEF 4CQ 8.98876
23 1H5R THM 9.55882
24 1H5S TMP 9.55882
25 1KNM LAT 10
26 2D24 XYS XYS 10.2941
27 1LVW TYD 11.7647
28 5UI2 SUC 13.2353
29 2Z48 NGA 14.7059
30 2Z48 A2G 14.7059
31 1J6W MET 14.7059
32 2WW2 SWA 16.1765
Pocket No.: 4; Query (leader) PDB : 1WN3; Ligand: HXC; Similar sites found with APoc: 15
This union binding pocket(no: 4) in the query (biounit: 1wn3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1LR8 IHS None
2 1VPM COA None
3 5FII PHE None
4 5CKS GAL None
5 2WJG GDP None
6 6BVE PGA None
7 6CI9 F3V 3.67647
8 3WWX DIA 5.14706
9 1JXN MFU 6.61765
10 1VBO MAN 8.72483
11 3AB4 THR 8.82353
12 6HL7 CP 11.7647
13 3NBC LAT 12.5
14 2VL1 GLY GLY 16.9118
15 2V1O COA 30.8824
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