Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAA A:303;
D:303;
C:303;
B:303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
851.607 C25 H40 N7 O18 P3 S CC(=O...
NAP B:302;
A:302;
D:302;
C:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 B:301;
A:301;
C:301;
D:301;
Invalid;
Invalid;
Invalid;
Invalid;
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
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 (11)
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 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
3 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
4 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
9 3LQF - MRY C4 H10 O4 C([C@H]([C....
10 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
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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