Receptor
PDB id Resolution Class Description Source Keywords
6OWE 1.72 Å EC: 1.-.-.- ENOYL-COA CARBOXYLASES/REDUCTASES IN COMPLEX WITH ETHYLMALON KITASATOSPORA SETAE (STRAIN ATCC 3377443861 / JCM 3304 / KCC A-0304 / NBRC 14216 / KM-6054) ECR HIGHLY EFFICIENT CO2-FIXING ENZYME OXIDOREDUCTASE
Ref.: FOUR AMINO ACIDS DEFINE THE CO2BINDING POCKET OF EN CARBOXYLASES/REDUCTASES. PROC.NATL.ACAD.SCI.USA V. 116 13964 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMD B:502;
D:503;
A:503;
C:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
69.085 C3 H5 N2 c1c[n...
N9V A:502;
D:501;
Valid;
Valid;
none;
none;
submit data
879.618 C26 H40 N7 O19 P3 S CC[C@...
NDP C:501;
D:502;
B:501;
A:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OWE 1.72 Å EC: 1.-.-.- ENOYL-COA CARBOXYLASES/REDUCTASES IN COMPLEX WITH ETHYLMALON KITASATOSPORA SETAE (STRAIN ATCC 3377443861 / JCM 3304 / KCC A-0304 / NBRC 14216 / KM-6054) ECR HIGHLY EFFICIENT CO2-FIXING ENZYME OXIDOREDUCTASE
Ref.: FOUR AMINO ACIDS DEFINE THE CO2BINDING POCKET OF EN CARBOXYLASES/REDUCTASES. PROC.NATL.ACAD.SCI.USA V. 116 13964 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 6OWE - N9V C26 H40 N7 O19 P3 S CC[C@@H](C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 6OWE - N9V C26 H40 N7 O19 P3 S CC[C@@H](C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4A0S - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 6OWE - N9V C26 H40 N7 O19 P3 S CC[C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N9V; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 N9V 1 1
2 MCA 0.696552 0.934066
3 CO6 0.6875 0.923077
4 OXK 0.680556 0.944444
5 1VU 0.675862 0.934066
6 3KK 0.673611 0.923077
7 FYN 0.673611 0.922222
8 ACO 0.671329 0.913043
9 DCA 0.669065 0.922222
10 COS 0.669014 0.902174
11 CAO 0.669014 0.892473
12 YXR 0.668919 0.84
13 YXS 0.668919 0.84
14 IRC 0.66443 0.933333
15 1GZ 0.66443 0.934066
16 CMC 0.664384 0.923077
17 COO 0.662162 0.944444
18 0T1 0.659574 0.922222
19 2CP 0.657718 0.913043
20 BCO 0.655405 0.944444
21 MLC 0.655405 0.944444
22 IVC 0.655405 0.933333
23 3HC 0.655405 0.933333
24 HGG 0.653333 0.944444
25 TGC 0.651316 0.934066
26 2MC 0.648649 0.904255
27 FCX 0.648276 0.892473
28 COA 0.647887 0.922222
29 MRR 0.647436 0.923913
30 MRS 0.647436 0.923913
31 SCA 0.646667 0.944444
32 COK 0.646259 0.902174
33 SOP 0.646259 0.902174
34 30N 0.645833 0.846939
35 ETB 0.64539 0.89011
36 A1S 0.644295 0.902174
37 1HE 0.644295 0.903226
38 2KQ 0.642384 0.923913
39 3CP 0.642384 0.923077
40 CMX 0.641379 0.922222
41 SCO 0.641379 0.922222
42 CAA 0.64 0.933333
43 FAM 0.636986 0.88172
44 1CZ 0.636364 0.934066
45 CO8 0.636364 0.923913
46 MC4 0.635762 0.894737
47 MCD 0.635135 0.902174
48 AMX 0.634483 0.911111
49 HXC 0.633987 0.923913
50 GRA 0.633987 0.944444
51 ST9 0.632258 0.923913
52 5F9 0.632258 0.923913
53 MFK 0.632258 0.923913
54 UCC 0.632258 0.923913
55 MYA 0.632258 0.923913
56 DCC 0.632258 0.923913
57 BYC 0.631579 0.923077
58 KFV 0.631579 0.848485
59 COW 0.631579 0.913043
60 8Z2 0.628931 0.934783
61 0ET 0.628205 0.903226
62 BCA 0.627451 0.913043
63 FAQ 0.627451 0.923077
64 SCD 0.626667 0.922222
65 CIC 0.625806 0.923077
66 WCA 0.624204 0.923913
67 CA6 0.624161 0.821782
68 DAK 0.622642 0.913979
69 0FQ 0.621795 0.902174
70 4CO 0.621795 0.892473
71 HAX 0.621622 0.88172
72 COF 0.620915 0.882979
73 HDC 0.620253 0.923913
74 NMX 0.62 0.836735
75 01A 0.617834 0.864583
76 4CA 0.616883 0.892473
77 CAJ 0.615894 0.923077
78 2NE 0.615385 0.903226
79 CS8 0.613924 0.913979
80 1CV 0.613924 0.944444
81 KGP 0.613333 0.84
82 YZS 0.613333 0.84
83 NHM 0.610063 0.903226
84 NHW 0.610063 0.903226
85 UOQ 0.610063 0.903226
86 LCV 0.607843 0.85
87 SO5 0.607843 0.85
88 KGJ 0.601307 0.828283
89 NHQ 0.601227 0.912088
90 KGA 0.6 0.838384
91 4KX 0.6 0.913979
92 YE1 0.597403 0.891304
93 J5H 0.592593 0.923077
94 YNC 0.592593 0.934066
95 CA8 0.589744 0.84
96 F8G 0.586826 0.905263
97 HFQ 0.58642 0.882979
98 S0N 0.584906 0.902174
99 1HA 0.584337 0.903226
100 CCQ 0.575 0.884211
101 01K 0.571429 0.902174
102 UCA 0.568965 0.903226
103 COT 0.568047 0.902174
104 93P 0.56 0.913043
105 4BN 0.556757 0.885417
106 5TW 0.556757 0.885417
107 CA5 0.554286 0.864583
108 93M 0.553073 0.913043
109 CA3 0.552326 0.902174
110 CO7 0.54717 0.944444
111 7L1 0.545455 0.913043
112 BSJ 0.526882 0.893617
113 COD 0.52 0.911111
114 PAP 0.507692 0.784091
115 JBT 0.502564 0.867347
116 OXT 0.497382 0.865979
117 PPS 0.496241 0.729167
118 COA FLC 0.487342 0.89011
119 PLM COA 0.48538 0.892473
120 COA PLM 0.48538 0.892473
121 HMG 0.473684 0.912088
122 A3P 0.472868 0.772727
123 0WD 0.470968 0.802198
124 ASP ASP ASP ILE CMC NH2 0.451613 0.902174
125 PUA 0.438272 0.813187
126 SFC 0.433333 0.903226
127 RFC 0.433333 0.903226
128 PTJ 0.431507 0.863636
129 APU 0.420382 0.8
130 9BG 0.41875 0.763441
131 3AM 0.415385 0.761364
132 191 0.413793 0.877551
133 48N 0.412903 0.802198
134 F2R 0.409938 0.836957
135 A22 0.409722 0.786517
136 PAJ 0.40411 0.875
137 ACE SER ASP ALY THR NH2 COA 0.403941 0.88172
138 A2D 0.402985 0.775281
139 HQG 0.402778 0.806818
140 3OD 0.402685 0.818182
Ligand no: 2; Ligand: NDP; Similar ligands found: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 EAD 0.507143 0.949367
27 7L1 0.507143 0.763441
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 HEJ 0.477876 0.921053
42 ATP 0.477876 0.921053
43 AP5 0.477477 0.921053
44 B4P 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 AQP 0.473684 0.921053
49 APR 0.473684 0.896104
50 AR6 0.473684 0.896104
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 4AD 0.459016 0.875
61 A1R 0.459016 0.841463
62 ADQ 0.459016 0.897436
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 M33 0.45614 0.884615
68 CA0 0.45614 0.897436
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 ACP 0.452174 0.897436
72 KG4 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 ADX 0.443478 0.811765
82 7D4 0.443478 0.8375
83 8LQ 0.442623 0.8625
84 8LH 0.438017 0.8625
85 6YZ 0.438017 0.897436
86 AMP 0.436364 0.894737
87 A 0.436364 0.894737
88 4TC 0.433824 0.924051
89 7D3 0.433628 0.8375
90 DCA 0.433566 0.788889
91 ETB 0.433566 0.797753
92 8LE 0.433333 0.851852
93 BIS 0.433071 0.864198
94 1ZZ 0.433071 0.802326
95 00A 0.432 0.864198
96 ATF 0.429752 0.886076
97 DQV 0.428571 0.934211
98 0T1 0.427586 0.788889
99 5SV 0.427419 0.788235
100 8QN 0.427419 0.884615
101 3AM 0.427273 0.857143
102 N01 0.426573 0.884615
103 WAQ 0.425197 0.841463
104 LAD 0.425197 0.821429
105 PR8 0.425197 0.811765
106 DTP 0.425 0.8375
107 AMO 0.424 0.886076
108 PAJ 0.424 0.843373
109 APC 0.423729 0.886076
110 UPA 0.423358 0.935897
111 48N 0.422222 0.853659
112 FYA 0.421875 0.860759
113 PTJ 0.421875 0.853659
114 CNA 0.421429 0.910256
115 PUA 0.42069 0.9125
116 NXX 0.419118 0.910256
117 DND 0.419118 0.910256
118 AV2 0.418033 0.848101
119 COA 0.417808 0.788889
120 3UK 0.417323 0.897436
121 OOB 0.416 0.909091
122 IVC 0.415584 0.78022
123 DAT 0.415254 0.8375
124 NDO 0.414966 0.897436
125 139 0.414286 0.901235
126 B5V 0.414062 0.886076
127 T99 0.413223 0.886076
128 TAT 0.413223 0.886076
129 3AT 0.413223 0.896104
130 YLB 0.413043 0.784091
131 62F 0.4125 0.823529
132 ABM 0.412281 0.848101
133 45A 0.412281 0.848101
134 B5M 0.412214 0.875
135 YAP 0.412214 0.875
136 YLP 0.411765 0.784091
137 ME8 0.410853 0.802326
138 NB8 0.410853 0.853659
139 SON 0.410256 0.886076
140 DLL 0.409449 0.909091
141 AHX 0.409449 0.853659
142 AMX 0.409396 0.797753
143 30N 0.409396 0.72449
144 CAO 0.409396 0.763441
145 COS 0.409396 0.771739
146 7D5 0.409091 0.8125
147 4UW 0.408759 0.9125
148 F2R 0.408451 0.825581
149 APX 0.407692 0.841463
150 SRA 0.40708 0.85
151 CMX 0.406667 0.788889
152 SCO 0.406667 0.788889
153 TYM 0.405797 0.886076
154 COD 0.405594 0.777778
155 OXK 0.405229 0.771739
156 CA6 0.405229 0.70297
157 A12 0.405172 0.886076
158 AP2 0.405172 0.886076
159 OZV 0.404762 0.896104
160 9SN 0.40458 0.853659
161 LAQ 0.404412 0.802326
162 T5A 0.404255 0.914634
163 FAM 0.403974 0.771739
164 FCX 0.403974 0.763441
165 ACO 0.403974 0.763441
166 VO4 ADP 0.403226 0.860759
167 ADP VO4 0.403226 0.860759
168 YLC 0.402878 0.823529
169 1VU 0.402597 0.763441
170 FA5 0.401515 0.886076
171 B5Y 0.401515 0.875
172 HAX 0.401316 0.771739
173 AR6 AR6 0.4 0.871795
174 APU 0.4 0.923077
175 TXA 0.4 0.886076
176 AFH 0.4 0.843373
177 A U 0.4 0.898734
178 4UU 0.4 0.948052
179 CAJ 0.4 0.771739
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OWE; Ligand: NDP; 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: 6owe.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6OWE; Ligand: N9V; 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: 6owe.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6OWE; Ligand: NDP; 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: 6owe.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6OWE; Ligand: N9V; 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: 6owe.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6OWE; Ligand: NDP; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 6owe.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y1B NAP 48.7059
Pocket No.: 6; Query (leader) PDB : 6OWE; Ligand: NDP; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 6owe.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4Y1B NAP 48.7059
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