Receptor
PDB id Resolution Class Description Source Keywords
1XPK 2 Å EC: 2.3.3.10 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS HMG-COA SYNTHASE COA AND WITH ACETOACETYL-COA AND ACETYLATED CYSTEINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS HMG-COA SYNTHASE HMGS COENZYME A THIOLASE FOLD CONDENSINCHOLESTEROL BIOSYNTHESIS TRANSFERASE
Ref.: 3-HYDROXY-3-METHYLGLUTARYL-COA SYNTHASE INTERMEDIAT OBSERVED IN "REAL-TIME" PROC.NATL.ACAD.SCI.USA V. 47 16442 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAA A:1402;
B:2402;
D:4402;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
851.607 C25 H40 N7 O18 P3 S CC(=O...
HMG A:1401;
C:3401;
D:4401;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
906.62 C27 H39 N7 O20 P3 S C[C@]...
SO4 A:1501;
A:1502;
B:2501;
B:2502;
C:3501;
C:3502;
D:4501;
D:4502;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XPK 2 Å EC: 2.3.3.10 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS HMG-COA SYNTHASE COA AND WITH ACETOACETYL-COA AND ACETYLATED CYSTEINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS HMG-COA SYNTHASE HMGS COENZYME A THIOLASE FOLD CONDENSINCHOLESTEROL BIOSYNTHESIS TRANSFERASE
Ref.: 3-HYDROXY-3-METHYLGLUTARYL-COA SYNTHASE INTERMEDIAT OBSERVED IN "REAL-TIME" PROC.NATL.ACAD.SCI.USA V. 47 16442 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 1XPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
70% 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 1XPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CAA; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 CAA 1 1
2 MLC 0.912 0.988506
3 1VU 0.880952 0.977273
4 ACO 0.879032 0.977273
5 1HE 0.867188 0.966292
6 3HC 0.867188 1
7 BCO 0.867188 0.988506
8 IVC 0.867188 1
9 SCA 0.853846 0.988506
10 3KK 0.850394 0.988506
11 COS 0.848 0.965909
12 CAO 0.848 0.955056
13 HGG 0.847328 0.988506
14 2MC 0.844961 0.945055
15 OXK 0.84375 0.988506
16 SOP 0.84375 0.965909
17 FAQ 0.840909 0.988506
18 CO6 0.837209 0.988506
19 GRA 0.834586 0.988506
20 HXC 0.834586 0.966292
21 TGC 0.828358 0.977273
22 MC4 0.825758 0.934783
23 CO8 0.822222 0.966292
24 FYN 0.821705 0.988372
25 KFV 0.819549 0.905263
26 MCA 0.818182 0.977273
27 COO 0.818182 0.988506
28 DCC 0.816176 0.966292
29 MFK 0.816176 0.966292
30 UCC 0.816176 0.966292
31 ST9 0.816176 0.966292
32 MYA 0.816176 0.966292
33 5F9 0.816176 0.966292
34 COK 0.815385 0.965909
35 YXS 0.81203 0.895833
36 YXR 0.81203 0.895833
37 0T1 0.809524 0.965517
38 COA 0.809524 0.988372
39 CMC 0.80916 0.965909
40 DCA 0.808 0.943182
41 BYC 0.80597 0.988506
42 1GZ 0.80597 0.977273
43 COW 0.80597 0.977273
44 IRC 0.80597 1
45 30N 0.804688 0.904255
46 CS8 0.804348 0.955556
47 BCA 0.8 0.977273
48 HDC 0.798561 0.966292
49 A1S 0.796992 0.965909
50 ETB 0.793651 0.910112
51 COF 0.792593 0.944444
52 AMX 0.790698 0.976744
53 YNC 0.787234 0.977273
54 2CP 0.785185 0.955056
55 CMX 0.784615 0.965517
56 SCO 0.784615 0.965517
57 1CZ 0.782609 0.977273
58 2NE 0.782609 0.966292
59 2KQ 0.779412 0.966292
60 3CP 0.779412 0.965909
61 FCX 0.778626 0.933333
62 FAM 0.778626 0.94382
63 4CA 0.773723 0.955056
64 HAX 0.772727 0.94382
65 WCA 0.765957 0.966292
66 CAJ 0.762963 0.94382
67 SCD 0.762963 0.965517
68 CA6 0.761194 0.876289
69 MCD 0.761194 0.94382
70 KGP 0.761194 0.895833
71 YZS 0.761194 0.895833
72 4KX 0.760563 0.955556
73 KGJ 0.757353 0.884211
74 CIC 0.757143 0.965909
75 CCQ 0.757143 0.945055
76 NMX 0.755556 0.893617
77 MRS 0.755245 0.966292
78 MRR 0.755245 0.966292
79 1CV 0.753521 0.988506
80 0FQ 0.751773 0.965909
81 4CO 0.751773 0.955056
82 J5H 0.75 0.988506
83 DAK 0.75 0.955556
84 0ET 0.746479 0.944444
85 01A 0.746479 0.923913
86 8Z2 0.744828 0.955556
87 KGA 0.741007 0.875
88 CA8 0.741007 0.895833
89 YE1 0.73913 0.954545
90 LCV 0.73913 0.886598
91 SO5 0.73913 0.886598
92 NHM 0.736111 0.944444
93 UOQ 0.736111 0.944444
94 NHW 0.736111 0.944444
95 HFQ 0.731034 0.944444
96 1HA 0.724832 0.966292
97 NHQ 0.722973 0.977012
98 UCA 0.722581 0.966292
99 S0N 0.72028 0.94382
100 01K 0.72 0.965909
101 7L1 0.718518 0.977273
102 F8G 0.715232 0.924731
103 COT 0.715232 0.965909
104 CA3 0.694805 0.965909
105 CA5 0.683544 0.923913
106 CO7 0.678322 0.988506
107 RMW 0.672956 0.966292
108 BUA COA 0.666667 0.954545
109 93P 0.658385 0.955056
110 COD 0.656716 0.976744
111 93M 0.648485 0.955056
112 6NA COA 0.644295 0.933333
113 N9V 0.64 0.933333
114 HMG 0.64 0.954545
115 DKA COA 0.631579 0.933333
116 DCR COA 0.631579 0.933333
117 MYR COA 0.631579 0.933333
118 DAO COA 0.631579 0.933333
119 PLM COA 0.631579 0.933333
120 EO3 COA 0.631579 0.933333
121 X90 COA 0.631579 0.933333
122 5TW 0.62069 0.924731
123 4BN 0.62069 0.924731
124 OXT 0.618497 0.924731
125 COA FLC 0.612676 0.954023
126 JBT 0.594444 0.905263
127 BSJ 0.570621 0.934066
128 ASP ASP ASP ILE NH2 CMC 0.552941 0.922222
129 PAP 0.544715 0.802326
130 MET VAL ASN ALA CMC 0.513661 0.922222
131 SFC 0.508982 0.966292
132 RFC 0.508982 0.966292
133 ACE SER ASP ALY THR NH2 COA 0.508108 0.922222
134 PPS 0.507812 0.744681
135 A3P 0.495935 0.790698
136 0WD 0.489933 0.78022
137 ACE MET LEU GLY PRO NH2 COA 0.479592 0.922222
138 5AD NJS 0.468927 0.923913
139 PTJ 0.439716 0.862069
140 3AM 0.435484 0.77907
141 3OD 0.429577 0.816092
142 PUA 0.427673 0.811111
143 A22 0.427536 0.804598
144 A2D 0.421875 0.793103
145 PAJ 0.421429 0.873563
146 HQG 0.42029 0.804598
147 ATR 0.41791 0.790698
148 AGS 0.41791 0.818182
149 UBG 0.417143 0.835165
150 9BG 0.416667 0.78022
151 OAD 0.415493 0.816092
152 ADP 0.412214 0.813953
153 A2R 0.410072 0.804598
154 8LE 0.408759 0.83908
155 8LQ 0.407143 0.827586
156 NA7 0.405594 0.848837
157 9X8 0.405594 0.818182
158 BA3 0.40458 0.793103
159 ATP 0.402985 0.813953
160 HEJ 0.402985 0.813953
161 AP5 0.401515 0.793103
162 B4P 0.401515 0.793103
163 ADQ 0.401408 0.795455
164 48N 0.401316 0.8
165 AQP 0.4 0.813953
166 ME8 0.4 0.833333
167 AR6 0.4 0.793103
168 2A5 0.4 0.837209
169 APR 0.4 0.793103
170 5FA 0.4 0.813953
Ligand no: 2; Ligand: HMG; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 HMG 1 1
2 BUA COA 0.835821 0.977012
3 6NA COA 0.805755 0.955056
4 DAO COA 0.788732 0.955056
5 MYR COA 0.788732 0.955056
6 PLM COA 0.788732 0.955056
7 DKA COA 0.788732 0.955056
8 DCR COA 0.788732 0.955056
9 X90 COA 0.788732 0.955056
10 EO3 COA 0.788732 0.955056
11 COA FLC 0.780303 0.976744
12 ASP ASP ASP ILE NH2 CMC 0.698113 0.965909
13 CCQ 0.68 0.923913
14 1VU 0.653061 0.933333
15 3HC 0.644295 0.954545
16 CAA 0.64 0.954545
17 3KK 0.639456 0.94382
18 ACE SER ASP ALY THR NH2 COA 0.637931 0.965909
19 MET VAL ASN ALA CMC 0.635838 0.94382
20 BCO 0.633333 0.94382
21 IVC 0.633333 0.954545
22 MLC 0.633333 0.965909
23 1HE 0.633333 0.923077
24 ACO 0.62585 0.933333
25 SCA 0.625 0.965909
26 OXK 0.624161 0.965909
27 HGG 0.620915 0.965909
28 FAQ 0.616883 0.94382
29 2MC 0.615894 0.903226
30 1CZ 0.615385 0.955056
31 MC4 0.614379 0.913979
32 HXC 0.612903 0.923077
33 GRA 0.612903 0.965909
34 COS 0.612245 0.922222
35 CAO 0.612245 0.912088
36 5AD NJS 0.612121 0.945055
37 KFV 0.61039 0.885417
38 CO6 0.609272 0.94382
39 TGC 0.608974 0.955056
40 COO 0.607843 0.94382
41 FYN 0.606667 0.943182
42 CO8 0.605096 0.923077
43 YXR 0.603896 0.857143
44 YXS 0.603896 0.857143
45 COK 0.602649 0.922222
46 30N 0.601351 0.864583
47 ST9 0.601266 0.923077
48 MFK 0.601266 0.923077
49 DCC 0.601266 0.923077
50 5F9 0.601266 0.923077
51 UCC 0.601266 0.923077
52 MYA 0.601266 0.923077
53 1GZ 0.6 0.933333
54 MCA 0.597403 0.955056
55 CS8 0.59375 0.913043
56 SOP 0.592105 0.922222
57 ACE MET LEU GLY PRO NH2 COA 0.591398 0.94382
58 HDC 0.590062 0.923077
59 IRC 0.589744 0.954545
60 COW 0.589744 0.933333
61 2KQ 0.589744 0.944444
62 BYC 0.589744 0.94382
63 CMC 0.588235 0.94382
64 BCA 0.585987 0.933333
65 2CP 0.583333 0.933333
66 YNC 0.582822 0.933333
67 FAM 0.582781 0.901099
68 COA 0.581081 0.943182
69 0T1 0.581081 0.921348
70 A1S 0.580645 0.922222
71 COF 0.579618 0.902174
72 DCA 0.578231 0.9
73 4CA 0.575949 0.912088
74 CIC 0.575 0.94382
75 2NE 0.575 0.923077
76 1CV 0.574074 0.965909
77 3CP 0.56962 0.94382
78 AMX 0.569536 0.931818
79 NMX 0.567742 0.873684
80 ETB 0.567568 0.868132
81 MRR 0.567073 0.923077
82 MRS 0.567073 0.923077
83 SCO 0.565789 0.943182
84 CMX 0.565789 0.943182
85 WCA 0.564417 0.923077
86 SCD 0.564103 0.943182
87 DAK 0.563636 0.913043
88 FCX 0.562092 0.912088
89 KGP 0.56129 0.857143
90 YZS 0.56129 0.857143
91 4KX 0.560976 0.913043
92 8Z2 0.560241 0.913043
93 HAX 0.558442 0.901099
94 J5H 0.554217 0.94382
95 CAJ 0.55414 0.922222
96 01K 0.552941 0.922222
97 0FQ 0.552147 0.922222
98 4CO 0.552147 0.912088
99 UOQ 0.551515 0.902174
100 NHM 0.551515 0.902174
101 NHW 0.551515 0.902174
102 CA6 0.551282 0.838384
103 MCD 0.551282 0.922222
104 KGJ 0.550633 0.864583
105 01A 0.548781 0.882979
106 0ET 0.548781 0.902174
107 SO5 0.54717 0.867347
108 LCV 0.54717 0.867347
109 NHQ 0.544379 0.932584
110 F8G 0.540698 0.904255
111 KGA 0.540373 0.875
112 HFQ 0.538922 0.902174
113 1HA 0.538012 0.923077
114 YE1 0.5375 0.911111
115 7L1 0.535484 0.933333
116 UCA 0.533708 0.923077
117 CA8 0.530864 0.857143
118 COD 0.530201 0.954023
119 RMW 0.52809 0.944444
120 CO7 0.52795 0.94382
121 COT 0.522988 0.922222
122 S0N 0.518072 0.922222
123 CA3 0.508475 0.922222
124 CA5 0.502762 0.882979
125 93M 0.502703 0.933333
126 93P 0.5 0.933333
127 4BN 0.476923 0.884211
128 5TW 0.476923 0.884211
129 OXT 0.474227 0.904255
130 N9V 0.473684 0.912088
131 JBT 0.465 0.885417
132 ATP A 0.452055 0.781609
133 ATP A A A 0.452055 0.781609
134 BSJ 0.441624 0.913043
135 UOC COA 0.423313 0.733333
136 PAP 0.42029 0.761364
137 ADP BMA 0.408163 0.816092
138 A3P 0.407407 0.75
139 AHZ 0.406452 0.813187
140 ATP MG 0.4 0.790698
141 ADP PO3 0.4 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: CAA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: HMG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XPK; Ligand: CAA; 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: 1xpk.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1XPK; Ligand: HMG; 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: 1xpk.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XPK; Ligand: HMG; 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: 1xpk.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XPK; Ligand: CAA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1xpk.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1XPK; Ligand: CAA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1xpk.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1XPK; Ligand: HMG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1xpk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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