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
Ligand no: 1; Ligand: CAA; Similar ligands found: 144
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 BCO 0.867188 0.988506
6 IVC 0.867188 1
7 1HE 0.867188 0.966292
8 3HC 0.867188 1
9 SCA 0.853846 0.988506
10 3KK 0.850394 0.988506
11 CAO 0.848 0.955056
12 COS 0.848 0.965909
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 HXC 0.834586 0.966292
20 GRA 0.834586 0.988506
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 MCA 0.818182 0.977273
26 COO 0.818182 0.988506
27 MYA 0.816176 0.966292
28 5F9 0.816176 0.966292
29 UCC 0.816176 0.966292
30 DCC 0.816176 0.966292
31 ST9 0.816176 0.966292
32 MFK 0.816176 0.966292
33 COK 0.815385 0.965909
34 0T1 0.809524 0.965517
35 COA 0.809524 0.988372
36 CMC 0.80916 0.965909
37 DCA 0.808 0.943182
38 IRC 0.80597 1
39 1GZ 0.80597 0.977273
40 BYC 0.80597 0.988506
41 COW 0.80597 0.977273
42 30N 0.804688 0.904255
43 CS8 0.804348 0.955556
44 BCA 0.8 0.977273
45 HDC 0.798561 0.966292
46 A1S 0.796992 0.965909
47 ETB 0.793651 0.910112
48 COF 0.792593 0.944444
49 AMX 0.790698 0.976744
50 YNC 0.787234 0.977273
51 2CP 0.785185 0.955056
52 SCO 0.784615 0.965517
53 CMX 0.784615 0.965517
54 2NE 0.782609 0.966292
55 1CZ 0.782609 0.977273
56 2KQ 0.779412 0.966292
57 3CP 0.779412 0.965909
58 FAM 0.778626 0.94382
59 FCX 0.778626 0.933333
60 4CA 0.773723 0.955056
61 HAX 0.772727 0.94382
62 WCA 0.765957 0.966292
63 CAJ 0.762963 0.94382
64 SCD 0.762963 0.965517
65 CA6 0.761194 0.876289
66 MCD 0.761194 0.94382
67 4KX 0.760563 0.955556
68 CIC 0.757143 0.965909
69 CCQ 0.757143 0.945055
70 NMX 0.755556 0.893617
71 MRR 0.755245 0.966292
72 MRS 0.755245 0.966292
73 1CV 0.753521 0.988506
74 0FQ 0.751773 0.965909
75 4CO 0.751773 0.955056
76 DAK 0.75 0.955556
77 01A 0.746479 0.923913
78 0ET 0.746479 0.944444
79 8Z2 0.744828 0.955556
80 CA8 0.741007 0.895833
81 YE1 0.73913 0.954545
82 NHW 0.736111 0.944444
83 NHM 0.736111 0.944444
84 UOQ 0.736111 0.944444
85 HFQ 0.731034 0.944444
86 1HA 0.724832 0.966292
87 NHQ 0.722973 0.977012
88 UCA 0.722581 0.966292
89 S0N 0.72028 0.94382
90 01K 0.72 0.965909
91 7L1 0.718518 0.977273
92 COT 0.715232 0.965909
93 F8G 0.715232 0.924731
94 CA3 0.694805 0.965909
95 CA5 0.683544 0.923913
96 CO7 0.678322 0.988506
97 93P 0.658385 0.955056
98 COD 0.656716 0.976744
99 93M 0.648485 0.955056
100 HMG 0.64 0.954545
101 COA PLM 0.631579 0.933333
102 PLM COA 0.631579 0.933333
103 4BN 0.62069 0.924731
104 5TW 0.62069 0.924731
105 OXT 0.618497 0.924731
106 JBT 0.594444 0.905263
107 BSJ 0.570621 0.934066
108 ASP ASP ASP ILE CMC NH2 0.552941 0.922222
109 PAP 0.544715 0.802326
110 191 0.538462 0.876289
111 RFC 0.508982 0.966292
112 SFC 0.508982 0.966292
113 ACE SER ASP ALY THR NH2 COA 0.508108 0.922222
114 PPS 0.507812 0.744681
115 A3P 0.495935 0.790698
116 0WD 0.489933 0.78022
117 PTJ 0.439716 0.862069
118 3AM 0.435484 0.77907
119 3OD 0.429577 0.816092
120 PUA 0.427673 0.811111
121 A22 0.427536 0.804598
122 A2D 0.421875 0.793103
123 PAJ 0.421429 0.873563
124 AGS 0.41791 0.818182
125 SAP 0.41791 0.818182
126 ATR 0.41791 0.790698
127 OAD 0.415493 0.816092
128 ADP 0.412214 0.813953
129 A2R 0.410072 0.804598
130 9X8 0.405594 0.818182
131 NA7 0.405594 0.848837
132 BA3 0.40458 0.793103
133 HEJ 0.402985 0.813953
134 ATP 0.402985 0.813953
135 B4P 0.401515 0.793103
136 AP5 0.401515 0.793103
137 ADQ 0.401408 0.795455
138 48N 0.401316 0.8
139 ME8 0.4 0.833333
140 5FA 0.4 0.813953
141 AR6 0.4 0.793103
142 AQP 0.4 0.813953
143 2A5 0.4 0.837209
144 APR 0.4 0.793103
Ligand no: 2; Ligand: HMG; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 HMG 1 1
2 PLM COA 0.788732 0.955056
3 COA PLM 0.788732 0.955056
4 ASP ASP ASP ILE CMC NH2 0.698113 0.965909
5 CCQ 0.68 0.923913
6 1VU 0.653061 0.933333
7 3HC 0.644295 0.954545
8 CAA 0.64 0.954545
9 3KK 0.639456 0.94382
10 ACE SER ASP ALY THR NH2 COA 0.637931 0.965909
11 BCO 0.633333 0.94382
12 MLC 0.633333 0.965909
13 IVC 0.633333 0.954545
14 1HE 0.633333 0.923077
15 ACO 0.62585 0.933333
16 SCA 0.625 0.965909
17 OXK 0.624161 0.965909
18 HGG 0.620915 0.965909
19 FAQ 0.616883 0.94382
20 2MC 0.615894 0.903226
21 1CZ 0.615385 0.955056
22 MC4 0.614379 0.913979
23 HXC 0.612903 0.923077
24 GRA 0.612903 0.965909
25 CAO 0.612245 0.912088
26 COS 0.612245 0.922222
27 CO6 0.609272 0.94382
28 TGC 0.608974 0.955056
29 COO 0.607843 0.94382
30 FYN 0.606667 0.943182
31 CO8 0.605096 0.923077
32 COK 0.602649 0.922222
33 30N 0.601351 0.864583
34 MYA 0.601266 0.923077
35 MFK 0.601266 0.923077
36 5F9 0.601266 0.923077
37 ST9 0.601266 0.923077
38 UCC 0.601266 0.923077
39 DCC 0.601266 0.923077
40 1GZ 0.6 0.933333
41 MCA 0.597403 0.955056
42 CS8 0.59375 0.913043
43 SOP 0.592105 0.922222
44 HDC 0.590062 0.923077
45 IRC 0.589744 0.954545
46 BYC 0.589744 0.94382
47 2KQ 0.589744 0.944444
48 COW 0.589744 0.933333
49 CMC 0.588235 0.94382
50 BCA 0.585987 0.933333
51 2CP 0.583333 0.933333
52 YNC 0.582822 0.933333
53 FAM 0.582781 0.901099
54 0T1 0.581081 0.921348
55 COA 0.581081 0.943182
56 A1S 0.580645 0.922222
57 COF 0.579618 0.902174
58 DCA 0.578231 0.9
59 4CA 0.575949 0.912088
60 2NE 0.575 0.923077
61 CIC 0.575 0.94382
62 1CV 0.574074 0.965909
63 3CP 0.56962 0.94382
64 AMX 0.569536 0.931818
65 NMX 0.567742 0.873684
66 ETB 0.567568 0.868132
67 MRR 0.567073 0.923077
68 MRS 0.567073 0.923077
69 SCO 0.565789 0.943182
70 CMX 0.565789 0.943182
71 WCA 0.564417 0.923077
72 SCD 0.564103 0.943182
73 DAK 0.563636 0.913043
74 FCX 0.562092 0.912088
75 4KX 0.560976 0.913043
76 8Z2 0.560241 0.913043
77 HAX 0.558442 0.901099
78 CAJ 0.55414 0.922222
79 01K 0.552941 0.922222
80 0FQ 0.552147 0.922222
81 4CO 0.552147 0.912088
82 NHM 0.551515 0.902174
83 UOQ 0.551515 0.902174
84 NHW 0.551515 0.902174
85 MCD 0.551282 0.922222
86 CA6 0.551282 0.838384
87 0ET 0.548781 0.902174
88 01A 0.548781 0.882979
89 NHQ 0.544379 0.932584
90 F8G 0.540698 0.904255
91 HFQ 0.538922 0.902174
92 1HA 0.538012 0.923077
93 YE1 0.5375 0.911111
94 7L1 0.535484 0.933333
95 UCA 0.533708 0.923077
96 CA8 0.530864 0.857143
97 COD 0.530201 0.954023
98 CO7 0.52795 0.94382
99 COT 0.522988 0.922222
100 S0N 0.518072 0.922222
101 CA3 0.508475 0.922222
102 CA5 0.502762 0.882979
103 93M 0.502703 0.933333
104 93P 0.5 0.933333
105 4BN 0.476923 0.884211
106 5TW 0.476923 0.884211
107 OXT 0.474227 0.904255
108 JBT 0.465 0.885417
109 ATP A A A 0.452055 0.781609
110 BSJ 0.441624 0.913043
111 A A A 0.427586 0.825581
112 UOC COA 0.423313 0.733333
113 PAP 0.42029 0.761364
114 ADP BMA 0.408163 0.816092
115 A3P 0.407407 0.75
116 AHZ 0.406452 0.813187
117 191 0.405714 0.857143
118 ADP PO3 0.4 0.790698
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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