Receptor
PDB id Resolution Class Description Source Keywords
4N5M 1.34 Å EC: 1.1.1.36 CRYSTAL STRUCTURE OF (R)-3-HYDROXYBUTYRYL-COA DEHYDROGENASE RALSTONIA EUTROPHA IN COMPLEXED WITH ACETOACETYL-COA RALSTONIA EUTROPHA ALPHA/BETA STRUCTURE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF (R)-3-HYDROXYBUTYRYL-COA DEHYD PHAB FROM RALSTONIA EUTROPHA BIOCHEM.BIOPHYS.RES.COMMUN. V. 443 783 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:302;
A:303;
B:303;
B:304;
A:304;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CAA B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
851.607 C25 H40 N7 O18 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VZS 2.14 Å EC: 1.1.1.36 CRYSTAL STRUCTURE OF PHAB FROM RALSTONIA EUTROPHA IN COMPLEX ACETOACETYL-COA AND NADP CUPRIAVIDUS NECATOR ALPHA/BETA FOLD OXIDOREDUCTASE
Ref.: DIRECTED EVOLUTION AND STRUCTURAL ANALYSIS OF NADPH-DEPENDENT ACETOACETYL COENZYME A (ACETOACETYL REDUCTASE FROM RALSTONIA EUTROPHA REVEALS TWO MUTAT RESPONSIBLE FOR ENHANCED KINETICS APPL.ENVIRON.MICROBIOL. V. 79 6134 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
5 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
7 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
8 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
9 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
11 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 5YSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 5O43 Ki = 42 nM 9JQ C18 H14 F2 N2 O2 CN(c1ccc(c....
17 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
18 5O6X Ki = 6 nM 9MK C17 H12 F N O2 Cc1ccc2c(c....
19 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
20 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
22 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
26 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5Z2L Kd = 45 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
31 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
33 5OJG - BUO C4 H6 O2 CC(=O)C(=O....
34 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
37 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
39 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2DTX - BMA C6 H12 O6 C([C@@H]1[....
41 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
42 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
44 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1XHL - TNE C8 H13 N O CN1[C@H]2C....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VZS; Ligand: NAP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3vzs.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1GEE NAD 49.4163
Pocket No.: 2; Query (leader) PDB : 3VZS; 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: 2) in the query (biounit: 3vzs.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VZS; Ligand: NAP; 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: 3vzs.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VZS; 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: 3vzs.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3VZS; Ligand: NAP; 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: 3vzs.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3VZS; 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: 6) in the query (biounit: 3vzs.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3VZS; 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: 7) in the query (biounit: 3vzs.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3VZS; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3vzs.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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