Receptor
PDB id Resolution Class Description Source Keywords
4R3U 2.5 Å EC: 5.4.99.- CRYSTAL STRUCTURE OF 2-HYDROXYISOBUTYRYL-COA MUTASE AQUINCOLA TERTIARICARBONIS TIM ROSSMANN FOLD MUTASE COA ISOMERASE
Ref.: STRUCTURAL BASIS OF THE STEREOSPECIFICITY OF BACTER B12-DEPENDENT 2-HYDROXYISOBUTYRYL-COA MUTASE. J.BIOL.CHEM. V. 290 9727 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3KK B:802;
A:802;
Valid;
Valid;
none;
none;
submit data
853.623 C25 H42 N7 O18 P3 S CC(C)...
B12 C:800;
D:800;
Part of Protein;
Part of Protein;
none;
none;
submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
5AD A:803;
Valid;
none;
submit data
251.242 C10 H13 N5 O3 C[C@@...
3HC A:801;
B:801;
Valid;
Valid;
none;
none;
submit data
853.623 C25 H42 N7 O18 P3 S CC(CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R3U 2.5 Å EC: 5.4.99.- CRYSTAL STRUCTURE OF 2-HYDROXYISOBUTYRYL-COA MUTASE AQUINCOLA TERTIARICARBONIS TIM ROSSMANN FOLD MUTASE COA ISOMERASE
Ref.: STRUCTURAL BASIS OF THE STEREOSPECIFICITY OF BACTER B12-DEPENDENT 2-HYDROXYISOBUTYRYL-COA MUTASE. J.BIOL.CHEM. V. 290 9727 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4R3U - 5AD C10 H13 N5 O3 C[C@@H]1[C....
70% 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 4R3U - 5AD C10 H13 N5 O3 C[C@@H]1[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4R3U - 5AD C10 H13 N5 O3 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3KK; Similar ligands found: 157
No: Ligand ECFP6 Tc MDL keys Tc
1 3KK 1 1
2 OXK 0.909091 0.977273
3 ACO 0.9 0.988636
4 CAO 0.883333 0.944444
5 COS 0.883333 0.955056
6 2MC 0.879032 0.956044
7 1VU 0.870968 0.988636
8 CO6 0.870968 1
9 MCA 0.865079 0.988636
10 COK 0.862903 0.955056
11 BCO 0.857143 0.977273
12 1HE 0.857143 0.955556
13 MLC 0.857143 0.977273
14 3HC 0.857143 0.988506
15 IVC 0.857143 0.988506
16 FYN 0.854839 0.977012
17 CAA 0.850394 0.988506
18 COO 0.850394 0.977273
19 SOP 0.848 0.977273
20 SCA 0.84375 0.977273
21 MC4 0.84375 0.945652
22 COA 0.842975 0.977012
23 0T1 0.842975 0.954545
24 DCA 0.841667 0.954545
25 CMC 0.84127 0.955056
26 30N 0.837398 0.894737
27 COW 0.837209 0.966292
28 HGG 0.837209 0.977273
29 2KQ 0.837209 0.977528
30 IRC 0.837209 0.988506
31 1GZ 0.837209 0.966292
32 BYC 0.837209 0.977273
33 BCA 0.830769 0.966292
34 FAQ 0.830769 0.977273
35 A1S 0.828125 0.955056
36 ETB 0.826446 0.921348
37 1CZ 0.825758 0.966292
38 HXC 0.824427 0.977528
39 GRA 0.824427 0.977273
40 AMX 0.822581 0.965517
41 TGC 0.818182 0.966292
42 SCO 0.816 0.954545
43 CMX 0.816 0.954545
44 2CP 0.815385 0.966292
45 2NE 0.81203 0.955556
46 CO8 0.81203 0.977528
47 FAM 0.809524 0.933333
48 FCX 0.809524 0.923077
49 COF 0.80916 0.934066
50 3CP 0.80916 0.955056
51 MFK 0.80597 0.977528
52 UCC 0.80597 0.977528
53 DCC 0.80597 0.977528
54 5F9 0.80597 0.977528
55 ST9 0.80597 0.977528
56 MYA 0.80597 0.977528
57 HAX 0.80315 0.933333
58 4CA 0.80303 0.944444
59 CIC 0.798507 0.955056
60 WCA 0.794118 0.955556
61 CS8 0.794118 0.966667
62 SCD 0.792308 0.954545
63 MCD 0.790698 0.955056
64 CA6 0.790698 0.886598
65 4KX 0.788321 0.945055
66 HDC 0.788321 0.977528
67 NMX 0.784615 0.884211
68 MRR 0.782609 0.977528
69 MRS 0.782609 0.977528
70 1CV 0.781022 0.977273
71 4CO 0.779412 0.944444
72 0FQ 0.779412 0.955056
73 CAJ 0.778626 0.955056
74 DAK 0.776978 0.945055
75 YNC 0.776978 0.966292
76 01A 0.773723 0.913979
77 0ET 0.773723 0.955556
78 8Z2 0.771429 0.966667
79 YE1 0.766917 0.94382
80 NHM 0.76259 0.955556
81 NHW 0.76259 0.955556
82 UOQ 0.76259 0.955556
83 HFQ 0.757143 0.934066
84 CA8 0.755556 0.886598
85 1HA 0.75 0.955556
86 NHQ 0.736111 0.965909
87 CCQ 0.733813 0.956044
88 S0N 0.733813 0.933333
89 01K 0.721088 0.977273
90 COT 0.716216 0.955056
91 CA3 0.706667 0.955056
92 CO7 0.702899 0.977273
93 UCA 0.701299 0.977528
94 CA5 0.683871 0.913979
95 COD 0.682171 0.965517
96 93P 0.679487 0.944444
97 93M 0.658385 0.944444
98 HMG 0.639456 0.94382
99 5TW 0.639053 0.935484
100 4BN 0.639053 0.935484
101 OXT 0.627219 0.935484
102 COA MYR 0.609272 0.944444
103 COA PLM 0.609272 0.944444
104 PLM COA 0.609272 0.944444
105 JBT 0.602273 0.915789
106 BSJ 0.587209 0.923913
107 PAP 0.567797 0.793103
108 191 0.535948 0.886598
109 SFC 0.534162 0.977528
110 RFC 0.534162 0.977528
111 PPS 0.528455 0.736842
112 A3P 0.516949 0.781609
113 0WD 0.496552 0.771739
114 ACE SER ASP ALY THR NH2 COA 0.491979 0.933333
115 PTJ 0.455882 0.852273
116 3AM 0.453782 0.770115
117 A22 0.443609 0.795455
118 PUA 0.441558 0.802198
119 A2D 0.439024 0.784091
120 PAJ 0.437037 0.863636
121 3OD 0.434783 0.806818
122 ATR 0.434109 0.781609
123 AGS 0.434109 0.808989
124 SAP 0.434109 0.808989
125 ADP 0.428571 0.804598
126 2A5 0.426357 0.827586
127 A2R 0.425373 0.795455
128 BA3 0.420635 0.784091
129 NA7 0.42029 0.83908
130 OAD 0.42029 0.806818
131 ATP 0.418605 0.804598
132 AP5 0.417323 0.784091
133 B4P 0.417323 0.784091
134 ADQ 0.416058 0.786517
135 AQP 0.415385 0.804598
136 AR6 0.415385 0.784091
137 APR 0.415385 0.784091
138 5FA 0.415385 0.804598
139 48N 0.414966 0.811111
140 AN2 0.414062 0.795455
141 APU 0.413333 0.769231
142 25L 0.411348 0.795455
143 M33 0.410853 0.795455
144 SRP 0.407407 0.818182
145 YLB 0.406667 0.88764
146 ANP 0.406015 0.786517
147 YLP 0.405405 0.88764
148 ME8 0.404255 0.824176
149 FYA 0.404255 0.795455
150 5AL 0.402985 0.795455
151 NJP 0.402597 0.788889
152 7D3 0.401575 0.775281
153 AD9 0.401515 0.786517
154 CA0 0.4 0.786517
155 7D4 0.4 0.775281
156 ATF 0.4 0.777778
157 A A A 0.4 0.795455
Ligand no: 2; Ligand: 5AD; Similar ligands found: 196
No: Ligand ECFP6 Tc MDL keys Tc
1 5AD 1 1
2 XYA 0.672727 0.854839
3 ADN 0.672727 0.854839
4 RAB 0.672727 0.854839
5 5N5 0.649123 0.854839
6 Y3J 0.649123 0.929825
7 MTA 0.639344 0.857143
8 5CD 0.637931 0.868852
9 A4D 0.637931 0.854839
10 EP4 0.633333 0.830769
11 M2T 0.622951 0.80597
12 DTA 0.596774 0.815385
13 3DH 0.59375 0.857143
14 CC5 0.568965 0.883333
15 7D7 0.568965 0.793651
16 S4M 0.565217 0.72
17 NEC 0.558824 0.885246
18 AOC 0.558824 0.828125
19 AMP 0.552239 0.768116
20 ZAS 0.552239 0.791045
21 A 0.552239 0.768116
22 A3N 0.550725 0.815385
23 ABM 0.550725 0.771429
24 SRA 0.544118 0.726027
25 6RE 0.544118 0.757143
26 3AM 0.537313 0.753623
27 AMP MG 0.536232 0.746479
28 DSH 0.536232 0.768116
29 MAO 0.535211 0.710526
30 3AD 0.532258 0.83871
31 RP1 0.529412 0.722222
32 SP1 0.529412 0.722222
33 J7C 0.528571 0.768116
34 A2D 0.528571 0.746479
35 5AS 0.527778 0.650602
36 GJV 0.521127 0.746479
37 SON 0.520548 0.716216
38 A3G 0.514286 0.80303
39 AP2 0.513889 0.716216
40 BA3 0.513889 0.746479
41 A12 0.513889 0.716216
42 AU1 0.513514 0.726027
43 M33 0.513514 0.760563
44 MHZ 0.513514 0.710526
45 ADP 0.506849 0.746479
46 B4P 0.506849 0.746479
47 AP5 0.506849 0.746479
48 A7D 0.5 0.80303
49 AN2 0.5 0.736111
50 SAM 0.5 0.75
51 PRX 0.5 0.75
52 2AM 0.5 0.742857
53 SA8 0.493506 0.771429
54 AD9 0.493506 0.726027
55 CA0 0.493333 0.726027
56 ADP MG 0.493333 0.736111
57 ADX 0.493333 0.670886
58 CMP 0.493151 0.776119
59 A3P 0.493151 0.742857
60 2BA 0.493151 0.764706
61 ACP 0.486842 0.726027
62 BEF ADP 0.486842 0.716216
63 SFG 0.486842 0.828125
64 5X8 0.486842 0.815385
65 ATP 0.486842 0.746479
66 50T 0.486842 0.736111
67 A3T 0.486842 0.857143
68 ADP BEF 0.486842 0.716216
69 7D5 0.485294 0.684932
70 SMM 0.481481 0.72
71 ANP 0.481013 0.726027
72 AR6 0.480519 0.746479
73 5FA 0.480519 0.746479
74 AQP 0.480519 0.746479
75 APC 0.480519 0.716216
76 APR 0.480519 0.746479
77 A3S 0.48 0.815385
78 OVE 0.478873 0.712329
79 5AL 0.475 0.760563
80 EEM 0.475 0.75
81 AAT 0.475 0.746479
82 SAP 0.474359 0.706667
83 RBY 0.474359 0.716216
84 ADV 0.474359 0.716216
85 A5D 0.474359 0.815385
86 ADP PO3 0.474359 0.768116
87 AGS 0.474359 0.706667
88 QQX 0.471429 0.708333
89 5F1 0.469697 0.78125
90 A5A 0.469136 0.675
91 SAI 0.468354 0.779412
92 ATP MG 0.468354 0.736111
93 G5A 0.468354 0.630952
94 SAH 0.468354 0.791045
95 QQY 0.464789 0.71831
96 103 0.464789 0.764706
97 ACK 0.464789 0.761194
98 S7M 0.463415 0.75
99 ANP MG 0.463415 0.706667
100 GAP 0.4625 0.726027
101 TAT 0.4625 0.716216
102 ACQ 0.4625 0.726027
103 3L1 0.461538 0.772727
104 3D1 0.461538 0.772727
105 VMS 0.457831 0.658537
106 54H 0.457831 0.658537
107 52H 0.457831 0.650602
108 PAP 0.455696 0.732394
109 NVA 2AD 0.455696 0.791045
110 A2P 0.453333 0.753623
111 NOC 0.453125 0.790323
112 5I5 0.453125 0.913793
113 MAP 0.452381 0.706667
114 DAL AMP 0.452381 0.760563
115 53H 0.452381 0.650602
116 TSB 0.452381 0.666667
117 ATF 0.451219 0.716216
118 ALF ADP 0.451219 0.706667
119 ADP ALF 0.451219 0.706667
120 2VA 0.448718 0.830769
121 5SV 0.447059 0.710526
122 8QN 0.447059 0.760563
123 SSA 0.445783 0.630952
124 SRP 0.445783 0.716216
125 ADP VO4 0.445783 0.736111
126 VO4 ADP 0.445783 0.736111
127 LSS 0.44186 0.635294
128 PAJ 0.44186 0.701299
129 0UM 0.44186 0.760563
130 7D3 0.44 0.666667
131 PPS 0.439024 0.65
132 1ZZ 0.438202 0.683544
133 NVA LMS 0.436782 0.635294
134 62X 0.436782 0.72
135 A22 0.435294 0.736111
136 5CA 0.435294 0.630952
137 D3Y 0.435294 0.791045
138 KB1 0.433333 0.736111
139 MYR AMP 0.433333 0.683544
140 ARJ 0.432836 0.774194
141 VRT 0.432099 0.794118
142 SO8 0.432099 0.818182
143 OAD 0.431818 0.75
144 K15 0.431818 0.739726
145 LEU LMS 0.431818 0.635294
146 25A 0.430233 0.746479
147 GEK 0.430233 0.757143
148 S8M 0.430233 0.757143
149 OOB 0.430233 0.736111
150 WAQ 0.426966 0.697368
151 3NZ 0.426966 0.782609
152 GSU 0.426966 0.630952
153 ADZ 0.425926 0.618182
154 DSZ 0.425287 0.630952
155 ADQ 0.425287 0.726027
156 4AD 0.425287 0.706667
157 AMO 0.425287 0.716216
158 NSS 0.425287 0.630952
159 A1R 0.425287 0.697368
160 2A5 0.425 0.68
161 TXA 0.422222 0.739726
162 SXZ 0.422222 0.75
163 3OD 0.422222 0.75
164 ME8 0.422222 0.683544
165 PTJ 0.422222 0.710526
166 BIS 0.422222 0.697368
167 AHX 0.420455 0.688312
168 DLL 0.420455 0.736111
169 00A 0.420455 0.697368
170 ATR 0.419753 0.742857
171 7D4 0.417722 0.666667
172 TAD 0.416667 0.679487
173 A6D 0.41573 0.716216
174 ADP BMA 0.41573 0.726027
175 3UK 0.41573 0.726027
176 26A 0.411765 0.787879
177 AFX 0.411765 0.716418
178 P5A 0.411111 0.602273
179 LAD 0.411111 0.679487
180 PR8 0.411111 0.670886
181 A A 0.411111 0.746479
182 KAA 0.411111 0.609195
183 V3L 0.409639 0.746479
184 AMP NAD 0.409091 0.739726
185 YAP 0.408602 0.706667
186 0XU 0.407407 0.828125
187 NB8 0.406593 0.688312
188 FYA 0.406593 0.736111
189 JB6 0.406593 0.697368
190 YSA 0.404255 0.630952
191 TYR AMP 0.404255 0.716216
192 ZDA 0.402439 0.742857
193 25L 0.402174 0.736111
194 4UV 0.4 0.706667
195 A A A 0.4 0.736111
196 101 0.4 0.708333
Ligand no: 3; Ligand: 3HC; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 3HC 1 1
2 IVC 0.919355 1
3 1VU 0.903226 0.977273
4 BCO 0.888889 0.988506
5 HGG 0.882812 0.988506
6 1HE 0.874016 0.966292
7 MLC 0.874016 0.988506
8 ACO 0.870968 0.977273
9 CAA 0.867188 1
10 SCA 0.860465 0.988506
11 CO6 0.858268 0.988506
12 3KK 0.857143 0.988506
13 HXC 0.854962 0.966292
14 CAO 0.854839 0.955056
15 COS 0.854839 0.965909
16 OXK 0.850394 0.988506
17 FAQ 0.847328 0.988506
18 CO8 0.842105 0.966292
19 GRA 0.840909 0.988506
20 MCA 0.838462 0.977273
21 2MC 0.837209 0.945055
22 5F9 0.835821 0.966292
23 DCC 0.835821 0.966292
24 UCC 0.835821 0.966292
25 MYA 0.835821 0.966292
26 ST9 0.835821 0.966292
27 MFK 0.835821 0.966292
28 TGC 0.834586 0.977273
29 HDC 0.830882 0.966292
30 0T1 0.830645 0.965517
31 DCA 0.829268 0.943182
32 FYN 0.828125 0.988372
33 1GZ 0.825758 0.977273
34 IRC 0.825758 1
35 COO 0.824427 0.988506
36 CS8 0.823529 0.955556
37 SOP 0.821705 0.965909
38 COK 0.821705 0.965909
39 MC4 0.818182 0.934783
40 A1S 0.816794 0.965909
41 COA 0.816 0.988372
42 CMC 0.815385 0.965909
43 COW 0.81203 0.977273
44 BYC 0.81203 0.988506
45 30N 0.811024 0.904255
46 BCA 0.80597 0.977273
47 2CP 0.804511 0.955056
48 ETB 0.8 0.910112
49 AMX 0.796875 0.976744
50 YNC 0.792857 0.977273
51 SCO 0.790698 0.965517
52 CMX 0.790698 0.965517
53 1CZ 0.788321 0.977273
54 2NE 0.788321 0.966292
55 MRR 0.785714 0.966292
56 MRS 0.785714 0.966292
57 COF 0.785185 0.944444
58 2KQ 0.785185 0.966292
59 3CP 0.785185 0.965909
60 FCX 0.784615 0.933333
61 FAM 0.784615 0.94382
62 CAJ 0.781955 0.94382
63 MCD 0.780303 0.94382
64 4CA 0.779412 0.955056
65 HAX 0.778626 0.94382
66 CCQ 0.775362 0.945055
67 WCA 0.771429 0.966292
68 SCD 0.768657 0.965517
69 CA6 0.766917 0.876289
70 4KX 0.765957 0.955556
71 0ET 0.764286 0.944444
72 CIC 0.76259 0.965909
73 8Z2 0.762238 0.955556
74 NMX 0.761194 0.893617
75 4CO 0.757143 0.955056
76 0FQ 0.757143 0.965909
77 DAK 0.755245 0.955556
78 NHM 0.753521 0.944444
79 UOQ 0.753521 0.944444
80 NHW 0.753521 0.944444
81 01A 0.751773 0.923913
82 1CV 0.746479 0.988506
83 YE1 0.744526 0.954545
84 HFQ 0.736111 0.944444
85 CA8 0.733813 0.895833
86 1HA 0.72973 0.966292
87 NHQ 0.727891 0.977012
88 01K 0.724832 0.965909
89 UCA 0.716129 0.966292
90 S0N 0.713287 0.94382
91 COT 0.708609 0.965909
92 CA3 0.688312 0.965909
93 CO7 0.683099 0.988506
94 CA5 0.677215 0.923913
95 93P 0.6625 0.955056
96 COD 0.661654 0.976744
97 93M 0.652439 0.955056
98 HMG 0.644295 0.954545
99 COA MYR 0.635762 0.933333
100 COA PLM 0.635762 0.933333
101 PLM COA 0.635762 0.933333
102 4BN 0.633721 0.924731
103 5TW 0.633721 0.924731
104 OXT 0.612717 0.924731
105 JBT 0.606742 0.905263
106 BSJ 0.573864 0.934066
107 191 0.551948 0.876289
108 PAP 0.54918 0.802326
109 SFC 0.521212 0.966292
110 RFC 0.521212 0.966292
111 ACE SER ASP ALY THR NH2 COA 0.513369 0.922222
112 PPS 0.511811 0.744681
113 A3P 0.5 0.790698
114 0WD 0.493243 0.78022
115 PTJ 0.442857 0.862069
116 PUA 0.43949 0.811111
117 3AM 0.439024 0.77907
118 A22 0.430657 0.804598
119 A2D 0.425197 0.793103
120 PAJ 0.42446 0.873563
121 3OD 0.422535 0.816092
122 ATR 0.421053 0.790698
123 AGS 0.421053 0.818182
124 SAP 0.421053 0.818182
125 ADP 0.415385 0.813953
126 48N 0.413333 0.8
127 A2R 0.413043 0.804598
128 M33 0.409091 0.804598
129 NA7 0.408451 0.848837
130 OAD 0.408451 0.816092
131 BA3 0.407692 0.793103
132 ATP 0.406015 0.813953
133 YLB 0.405229 0.897727
134 AP5 0.40458 0.793103
135 B4P 0.40458 0.793103
136 ADQ 0.404255 0.795455
137 YLP 0.403974 0.876405
138 APR 0.402985 0.793103
139 AR6 0.402985 0.793103
140 5FA 0.402985 0.813953
141 2A5 0.402985 0.837209
142 AQP 0.402985 0.813953
143 ME8 0.402778 0.833333
144 FYA 0.402778 0.804598
145 APU 0.402597 0.777778
146 AN2 0.401515 0.804598
147 5AL 0.40146 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R3U; Ligand: 3HC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4r3u.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4R3U; Ligand: 3KK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4r3u.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4R3U; Ligand: 3KK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4r3u.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4R3U; Ligand: 5AD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4r3u.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4R3U; Ligand: 3HC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4r3u.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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