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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 4 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 4 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: 163
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 MLC 0.857143 0.977273
13 3HC 0.857143 0.988506
14 IVC 0.857143 0.988506
15 1HE 0.857143 0.955556
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 0T1 0.842975 0.954545
23 COA 0.842975 0.977012
24 DCA 0.841667 0.954545
25 CMC 0.84127 0.955056
26 30N 0.837398 0.894737
27 2KQ 0.837209 0.977528
28 HGG 0.837209 0.977273
29 COW 0.837209 0.966292
30 BYC 0.837209 0.977273
31 IRC 0.837209 0.988506
32 1GZ 0.837209 0.966292
33 FAQ 0.830769 0.977273
34 BCA 0.830769 0.966292
35 A1S 0.828125 0.955056
36 ETB 0.826446 0.921348
37 1CZ 0.825758 0.966292
38 GRA 0.824427 0.977273
39 HXC 0.824427 0.977528
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 3CP 0.80916 0.955056
50 COF 0.80916 0.934066
51 5F9 0.80597 0.977528
52 ST9 0.80597 0.977528
53 MYA 0.80597 0.977528
54 DCC 0.80597 0.977528
55 UCC 0.80597 0.977528
56 MFK 0.80597 0.977528
57 HAX 0.80315 0.933333
58 4CA 0.80303 0.944444
59 CIC 0.798507 0.955056
60 CS8 0.794118 0.966667
61 WCA 0.794118 0.955556
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 MRS 0.782609 0.977528
69 MRR 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 NHW 0.76259 0.955556
81 UOQ 0.76259 0.955556
82 NHM 0.76259 0.955556
83 HFQ 0.757143 0.934066
84 CA8 0.755556 0.886598
85 1HA 0.75 0.955556
86 F8G 0.739726 0.935484
87 NHQ 0.736111 0.965909
88 CCQ 0.733813 0.956044
89 S0N 0.733813 0.933333
90 7L1 0.732824 0.988636
91 01K 0.721088 0.977273
92 COT 0.716216 0.955056
93 CA3 0.706667 0.955056
94 CO7 0.702899 0.977273
95 UCA 0.701299 0.977528
96 CA5 0.683871 0.913979
97 COD 0.682171 0.965517
98 93P 0.679487 0.944444
99 93M 0.658385 0.944444
100 HMG 0.639456 0.94382
101 4BN 0.639053 0.935484
102 5TW 0.639053 0.935484
103 OXT 0.627219 0.935484
104 COA PLM 0.609272 0.944444
105 PLM COA 0.609272 0.944444
106 JBT 0.602273 0.915789
107 BSJ 0.587209 0.923913
108 PAP 0.567797 0.793103
109 ASP ASP ASP ILE CMC NH2 0.550898 0.912088
110 191 0.535948 0.886598
111 RFC 0.534162 0.977528
112 SFC 0.534162 0.977528
113 PPS 0.528455 0.736842
114 A3P 0.516949 0.781609
115 ACE SER ASP ALY THR NH2 COA 0.497268 0.933333
116 0WD 0.496552 0.771739
117 PTJ 0.455882 0.852273
118 3AM 0.453782 0.770115
119 A22 0.443609 0.795455
120 PUA 0.441558 0.802198
121 A2D 0.439024 0.784091
122 PAJ 0.437037 0.863636
123 3OD 0.434783 0.806818
124 AGS 0.434109 0.808989
125 SAP 0.434109 0.808989
126 ATR 0.434109 0.781609
127 ADP 0.428571 0.804598
128 2A5 0.426357 0.827586
129 A2R 0.425373 0.795455
130 BA3 0.420635 0.784091
131 OAD 0.42029 0.806818
132 NA7 0.42029 0.83908
133 ATP 0.418605 0.804598
134 HEJ 0.418605 0.804598
135 B4P 0.417323 0.784091
136 AP5 0.417323 0.784091
137 ADQ 0.416058 0.786517
138 AR6 0.415385 0.784091
139 AQP 0.415385 0.804598
140 APR 0.415385 0.784091
141 5FA 0.415385 0.804598
142 48N 0.414966 0.811111
143 AN2 0.414062 0.795455
144 APU 0.413333 0.769231
145 25L 0.411348 0.795455
146 M33 0.410853 0.795455
147 9X8 0.410072 0.808989
148 SRP 0.407407 0.818182
149 YLB 0.406667 0.88764
150 ANP 0.406015 0.786517
151 YLP 0.405405 0.88764
152 FYA 0.404255 0.795455
153 ME8 0.404255 0.824176
154 AT4 0.403101 0.818182
155 5AL 0.402985 0.795455
156 NJP 0.402597 0.788889
157 F2R 0.402597 0.846154
158 7D3 0.401575 0.775281
159 AD9 0.401515 0.786517
160 7D4 0.4 0.775281
161 A A A 0.4 0.795455
162 ATF 0.4 0.777778
163 CA0 0.4 0.786517
Ligand no: 2; Ligand: 5AD; Similar ligands found: 203
No: Ligand ECFP6 Tc MDL keys Tc
1 5AD 1 1
2 ADN 0.672727 0.854839
3 RAB 0.672727 0.854839
4 XYA 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 AOC 0.558824 0.828125
18 NEC 0.558824 0.885246
19 ZAS 0.552239 0.791045
20 A 0.552239 0.768116
21 AMP 0.552239 0.768116
22 LMS 0.552239 0.670886
23 ABM 0.550725 0.771429
24 A3N 0.550725 0.815385
25 6RE 0.544118 0.757143
26 SRA 0.544118 0.726027
27 3AM 0.537313 0.753623
28 DSH 0.536232 0.768116
29 MAO 0.535211 0.710526
30 3AD 0.532258 0.83871
31 SP1 0.529412 0.722222
32 RP1 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 A12 0.513889 0.716216
40 BA3 0.513889 0.746479
41 AP2 0.513889 0.716216
42 M33 0.513514 0.760563
43 AU1 0.513514 0.726027
44 MHZ 0.513514 0.710526
45 AP5 0.506849 0.746479
46 B4P 0.506849 0.746479
47 ADP 0.506849 0.746479
48 AN2 0.5 0.736111
49 A7D 0.5 0.80303
50 2AM 0.5 0.742857
51 SAM 0.5 0.75
52 PRX 0.5 0.75
53 AT4 0.5 0.716216
54 SA8 0.493506 0.771429
55 AD9 0.493506 0.726027
56 ADX 0.493333 0.670886
57 CA0 0.493333 0.726027
58 2BA 0.493151 0.764706
59 A3P 0.493151 0.742857
60 CMP 0.493151 0.776119
61 HEJ 0.486842 0.746479
62 50T 0.486842 0.736111
63 5X8 0.486842 0.815385
64 ACP 0.486842 0.726027
65 A3T 0.486842 0.857143
66 ATP 0.486842 0.746479
67 SFG 0.486842 0.828125
68 7D5 0.485294 0.684932
69 9ZA 0.481928 0.72
70 9ZD 0.481928 0.72
71 SMM 0.481481 0.72
72 ANP 0.481013 0.726027
73 5FA 0.480519 0.746479
74 APR 0.480519 0.746479
75 AR6 0.480519 0.746479
76 APC 0.480519 0.716216
77 AQP 0.480519 0.746479
78 A3S 0.48 0.815385
79 OVE 0.478873 0.712329
80 AAT 0.475 0.746479
81 5AL 0.475 0.760563
82 EEM 0.475 0.75
83 A5D 0.474359 0.815385
84 ADV 0.474359 0.716216
85 SAP 0.474359 0.706667
86 AGS 0.474359 0.706667
87 ADP PO3 0.474359 0.768116
88 RBY 0.474359 0.716216
89 QQX 0.471429 0.708333
90 5F1 0.469697 0.78125
91 A5A 0.469136 0.675
92 SAI 0.468354 0.779412
93 G5A 0.468354 0.630952
94 SAH 0.468354 0.791045
95 103 0.464789 0.764706
96 QQY 0.464789 0.71831
97 ACK 0.464789 0.761194
98 S7M 0.463415 0.75
99 ACQ 0.4625 0.726027
100 T99 0.4625 0.716216
101 GAP 0.4625 0.726027
102 TAT 0.4625 0.716216
103 3L1 0.461538 0.772727
104 3D1 0.461538 0.772727
105 54H 0.457831 0.658537
106 52H 0.457831 0.650602
107 VMS 0.457831 0.658537
108 PAP 0.455696 0.732394
109 A2P 0.453333 0.753623
110 NOC 0.453125 0.790323
111 5I5 0.453125 0.913793
112 53H 0.452381 0.650602
113 DAL AMP 0.452381 0.760563
114 MAP 0.452381 0.706667
115 TSB 0.452381 0.666667
116 ADP ALF 0.451219 0.706667
117 ATF 0.451219 0.716216
118 ALF ADP 0.451219 0.706667
119 2VA 0.448718 0.830769
120 8QN 0.447059 0.760563
121 5SV 0.447059 0.710526
122 6YZ 0.445783 0.726027
123 SRP 0.445783 0.716216
124 VO4 ADP 0.445783 0.736111
125 SSA 0.445783 0.630952
126 ADP VO4 0.445783 0.736111
127 LSS 0.44186 0.635294
128 0UM 0.44186 0.760563
129 PAJ 0.44186 0.701299
130 7D3 0.44 0.666667
131 PPS 0.439024 0.65
132 1ZZ 0.438202 0.683544
133 NVA 2AD 0.4375 0.782609
134 62X 0.436782 0.72
135 NVA LMS 0.436782 0.627907
136 A22 0.435294 0.736111
137 D3Y 0.435294 0.791045
138 8X1 0.435294 0.609195
139 5CA 0.435294 0.630952
140 KB1 0.433333 0.736111
141 MYR AMP 0.433333 0.683544
142 ARJ 0.432836 0.774194
143 VRT 0.432099 0.794118
144 SO8 0.432099 0.818182
145 9X8 0.431818 0.72973
146 LEU LMS 0.431818 0.627907
147 K15 0.431818 0.739726
148 OAD 0.431818 0.75
149 S8M 0.430233 0.757143
150 OOB 0.430233 0.736111
151 GEK 0.430233 0.757143
152 25A 0.430233 0.746479
153 WAQ 0.426966 0.697368
154 GSU 0.426966 0.630952
155 3NZ 0.426966 0.782609
156 ADZ 0.425926 0.618182
157 AMO 0.425287 0.716216
158 ADQ 0.425287 0.726027
159 A1R 0.425287 0.697368
160 NSS 0.425287 0.630952
161 DSZ 0.425287 0.630952
162 A3R 0.425287 0.697368
163 4AD 0.425287 0.706667
164 2A5 0.425 0.68
165 TXA 0.422222 0.739726
166 BIS 0.422222 0.697368
167 9K8 0.422222 0.627907
168 3OD 0.422222 0.75
169 ME8 0.422222 0.683544
170 PTJ 0.422222 0.710526
171 SXZ 0.422222 0.75
172 00A 0.420455 0.697368
173 DLL 0.420455 0.736111
174 AHX 0.420455 0.688312
175 ATR 0.419753 0.742857
176 7D4 0.417722 0.666667
177 TAD 0.416667 0.679487
178 ADP BMA 0.41573 0.726027
179 3UK 0.41573 0.726027
180 A6D 0.41573 0.716216
181 26A 0.411765 0.787879
182 AFX 0.411765 0.716418
183 LAD 0.411111 0.679487
184 KAA 0.411111 0.609195
185 PR8 0.411111 0.670886
186 B5V 0.411111 0.716216
187 P5A 0.411111 0.602273
188 A A 0.411111 0.746479
189 V3L 0.409639 0.746479
190 B5M 0.408602 0.72973
191 YAP 0.408602 0.706667
192 B5Y 0.408602 0.72973
193 0XU 0.407407 0.828125
194 FYA 0.406593 0.736111
195 JB6 0.406593 0.697368
196 NB8 0.406593 0.688312
197 YSA 0.404255 0.630952
198 ZDA 0.402439 0.742857
199 25L 0.402174 0.736111
200 A A A 0.4 0.736111
201 101 0.4 0.708333
202 4UV 0.4 0.706667
203 TYR AMP 0.4 0.706667
Ligand no: 3; Ligand: 3HC; Similar ligands found: 150
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 MLC 0.874016 0.988506
7 1HE 0.874016 0.966292
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 COS 0.854839 0.965909
15 CAO 0.854839 0.955056
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 UCC 0.835821 0.966292
23 MYA 0.835821 0.966292
24 MFK 0.835821 0.966292
25 DCC 0.835821 0.966292
26 ST9 0.835821 0.966292
27 5F9 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 IRC 0.825758 1
34 1GZ 0.825758 0.977273
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 BYC 0.81203 0.988506
44 COW 0.81203 0.977273
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 2NE 0.788321 0.966292
54 1CZ 0.788321 0.977273
55 MRR 0.785714 0.966292
56 MRS 0.785714 0.966292
57 3CP 0.785185 0.965909
58 2KQ 0.785185 0.966292
59 COF 0.785185 0.944444
60 FAM 0.784615 0.94382
61 FCX 0.784615 0.933333
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 NHW 0.753521 0.944444
80 UOQ 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 F8G 0.72 0.924731
90 UCA 0.716129 0.966292
91 S0N 0.713287 0.94382
92 7L1 0.711111 0.977273
93 COT 0.708609 0.965909
94 CA3 0.688312 0.965909
95 CO7 0.683099 0.988506
96 CA5 0.677215 0.923913
97 93P 0.6625 0.955056
98 COD 0.661654 0.976744
99 93M 0.652439 0.955056
100 HMG 0.644295 0.954545
101 COA PLM 0.635762 0.933333
102 PLM COA 0.635762 0.933333
103 5TW 0.633721 0.924731
104 4BN 0.633721 0.924731
105 OXT 0.612717 0.924731
106 JBT 0.606742 0.905263
107 ASP ASP ASP ILE CMC NH2 0.57485 0.922222
108 BSJ 0.573864 0.934066
109 191 0.551948 0.876289
110 PAP 0.54918 0.802326
111 RFC 0.521212 0.966292
112 SFC 0.521212 0.966292
113 PPS 0.511811 0.744681
114 ACE SER ASP ALY THR NH2 COA 0.51087 0.922222
115 A3P 0.5 0.790698
116 0WD 0.493243 0.78022
117 PTJ 0.442857 0.862069
118 PUA 0.43949 0.811111
119 3AM 0.439024 0.77907
120 A22 0.430657 0.804598
121 A2D 0.425197 0.793103
122 PAJ 0.42446 0.873563
123 3OD 0.422535 0.816092
124 AGS 0.421053 0.818182
125 SAP 0.421053 0.818182
126 ATR 0.421053 0.790698
127 ADP 0.415385 0.813953
128 48N 0.413333 0.8
129 A2R 0.413043 0.804598
130 M33 0.409091 0.804598
131 NA7 0.408451 0.848837
132 OAD 0.408451 0.816092
133 BA3 0.407692 0.793103
134 ATP 0.406015 0.813953
135 HEJ 0.406015 0.813953
136 YLB 0.405229 0.897727
137 B4P 0.40458 0.793103
138 AP5 0.40458 0.793103
139 ADQ 0.404255 0.795455
140 YLP 0.403974 0.876405
141 5FA 0.402985 0.813953
142 2A5 0.402985 0.837209
143 AQP 0.402985 0.813953
144 AR6 0.402985 0.793103
145 APR 0.402985 0.793103
146 ME8 0.402778 0.833333
147 FYA 0.402778 0.804598
148 APU 0.402597 0.777778
149 AN2 0.401515 0.804598
150 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 with APoc: 217
This union binding pocket(no: 1) in the query (biounit: 4r3u.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2BOS GLA GAL None
3 2GVJ DGB 3.16456
4 1IGW PYR 3.16456
5 4O12 2QG 3.16456
6 5IXG OTP 3.5503
7 3KFF XBT 3.7037
8 3KFF ZBT 3.7037
9 3ZGJ RMN 3.79747
10 3MI3 LYS 3.79747
11 4BE9 7P9 3.79747
12 2QS8 MET 3.82775
13 1I06 TZL 3.88889
14 1U6R ADP 3.94737
15 4BJ8 BTN 3.96825
16 3H22 B53 4.0404
17 4CSD MFU 4.04412
18 6FA4 D1W 4.04624
19 5M6N 7H9 4.23729
20 5TZO 7V7 4.25532
21 3B6R ADP 4.43038
22 5HCA BGC 4.43038
23 1RYD GLC 4.43038
24 6F5W KG1 4.43038
25 5OCG 9R5 4.43038
26 6GNO XDI 4.44444
27 6CLV 6MB 4.46735
28 5LE1 6UW 4.51128
29 2DW7 SRT 4.62725
30 6EWZ APC 4.64135
31 4YG6 GAL NAG 4.90798
32 4CCK OGA 4.92505
33 6EK3 OUL 5.06329
34 5L2R MLA 5.06329
35 4M1U A2G MBG 5.06329
36 5NBW 8SK 5.06329
37 4XDA RIB 5.06329
38 2P1E LAC 5.06329
39 1OFL NGK GCD 5.06329
40 4JH6 FCN 5.07246
41 1OKE BOG 5.07614
42 3EW2 BTN 5.18518
43 4JNJ BTN 5.21739
44 5LX6 78P 5.2356
45 2GC0 PAN 5.31915
46 2JBM SRT 5.35117
47 4RT1 C2E 5.35714
48 5KJW 53C 5.62061
49 2P4S DIH 5.63003
50 3BJE URA 5.6962
51 2Z3U CRR 5.6962
52 2R5V HHH 5.6962
53 3SAO DBH 5.6962
54 3U6W KIV 5.6962
55 3SAO NKN 5.6962
56 1SR9 KIV 5.6962
57 1OJK GLC BGC 5.6962
58 1OJJ GLC GAL 5.6962
59 3NZ1 3NY 5.6962
60 5O9W AKG 5.6962
61 5FYR INS 5.6962
62 4IF4 BEF 5.76923
63 1VRP ADP 5.77428
64 1C1L GAL BGC 5.83942
65 5YJS SAL 5.89744
66 4YJK URA 5.95238
67 2P7Q GG6 6.01504
68 5XEG AKG 6.06061
69 3ESS 18N 6.08696
70 1F9V ADP 6.32911
71 4QCK ASD 6.32911
72 4RD0 GDP 6.32911
73 1GZF NIR 6.63507
74 5INJ 6C7 6.66667
75 1BC5 ACE ASN TRP GLU THR PHE 6.69145
76 3THR C2F 6.82594
77 1NX4 AKG 6.95971
78 1GT4 UNA 6.96203
79 4JD0 1KH 6.96203
80 3V8S 0HD 6.96203
81 3T7V MD0 6.96203
82 2YKL NLD 6.96203
83 4WOE ADP 6.96203
84 3T4L ZEA 6.96203
85 4C01 QY9 6.96203
86 4BG4 ADP 7.30337
87 3A16 PXO 7.5067
88 1NKI PPF 7.59494
89 2OJW ADP 7.59494
90 4HWT 1B2 7.59494
91 6F6D AKG 7.59494
92 6H8S FSZ 7.59494
93 3PUA OGA 7.59494
94 4UCI ADN 7.59494
95 3WVR AMP 7.59494
96 1C1X HFA 7.59494
97 3Q60 ATP 7.81671
98 1NW4 IMH 7.97101
99 5TFZ 7BC 8
100 2WPU KYT 8.1761
101 3RGA LSB 8.22785
102 3UWV 2PG 8.22785
103 4IP7 FLC 8.22785
104 1TD2 PXL 8.22785
105 1C3X 8IG 8.22785
106 1ODJ GMP 8.22785
107 3LGS ADE 8.2397
108 3LGS SAH 8.2397
109 1DZK PRZ 8.28025
110 1H8S AIC 8.33333
111 5FUI APY 8.33333
112 4I9A NCN 8.33333
113 5TH5 MET 8.36502
114 5FU3 BGC BGC BGC 8.49057
115 1ULE GLA GAL NAG 8.66667
116 4FK7 P34 8.73362
117 2OVD DAO 8.79121
118 1TW4 CHD 8.8
119 5O5Y GLC 8.83621
120 1OFZ FUC 8.86076
121 4H6B 10Y 8.86076
122 4CNO 9PY 8.86076
123 4H6B 10X 8.86076
124 1SDW IYT 8.9172
125 3TAO PGH 8.98876
126 4QDF 30Q 9.23077
127 1SWG BTN 9.375
128 4RF7 ARG 9.49367
129 1VMK GUN 9.49367
130 3QPB URA 9.49367
131 5OFW 9TW 9.49367
132 2VFT SOR 9.49367
133 4D52 GXL 9.49367
134 4D52 GIV 9.49367
135 5CSS G3P 9.49367
136 2Y5S 78H 9.52381
137 6F7X MFU 10
138 5N0L ILE 10.0629
139 5EJL C2E 10.0806
140 2ET1 GLV 10.1266
141 1YKD CMP 10.1266
142 1QDS PGA 10.3586
143 4J25 OGA 10.4803
144 4FFG LBS 10.7595
145 1DJX I3P 10.7595
146 4FFG 0U8 10.7595
147 5EO8 TFU 10.7595
148 5NIU 8YZ 10.7595
149 5V3D FCN 11.0345
150 2BS5 BGC GAL FUC 11.1111
151 3M3E GAL A2G NPO 11.1801
152 4LIT AKG 11.3022
153 3JU6 ANP 11.3924
154 5HWV MBN 11.5385
155 2E27 AB0 11.7647
156 5W75 SUC 12.0253
157 1O68 KIV 12.0253
158 2C49 ADN 12.0253
159 1NVM OXL 12.0253
160 1J3R 6PG 12.1053
161 1P0Z FLC 12.2137
162 5Y4R C2E 12.4138
163 6CZI 38E 12.5
164 5F7J ADE 12.6582
165 1Y7P RIP 12.6582
166 4FXQ G9L 12.6582
167 2RDE C2E 12.6582
168 4YRI 4JH 12.6582
169 2XRH NIO 13
170 3H0L ADP 13.3891
171 1MJJ HAL 13.6986
172 4OCX MT1 13.8889
173 4B1L FRU 13.9394
174 2ICK DMA 14.1631
175 5XQW 8EU 14.218
176 4RW3 IPD 14.2384
177 2YIP YIO 14.4928
178 4L4J NAG NAG BMA MAN NAG 14.557
179 3O2K DST 14.557
180 2VEG PMM 14.557
181 1SQI 869 14.557
182 3U40 ADN 14.557
183 5T9C G3P 14.557
184 3C8F MT2 14.557
185 4B4Q A2G GAL NAG FUC GAL GLC 14.5695
186 3O03 GCO 15.1899
187 4RYV ZEA 15.4839
188 5EZU MYR 15.7303
189 5LUN OGA 15.8228
190 5VZ0 ADP 15.8228
191 4H69 10Y 15.8228
192 5YRV 5AD 16.0584
193 2ZSC BTN 16.3121
194 5F6U 5VK 16.5605
195 1GPM CIT 17.0886
196 1GPM AMP 17.0886
197 3I4X DST 17.0886
198 6BYM HC3 17.2414
199 5ODT ADP 17.3913
200 5DYO FLU 18.3486
201 3WG3 A2G GAL NAG FUC 18.5393
202 3JQ3 ADP 18.9873
203 1VJ7 GPX 18.9873
204 3ZW2 NAG GAL FUC 19.5402
205 5IFK HPA 19.6203
206 1WW5 SGA BGC 20.625
207 2WCV FUC 20.7143
208 1F52 ADP 21.519
209 2FKA BEF 22.4806
210 3ZO7 K6H 24.4681
211 2XG5 EC5 27.2152
212 2XG5 EC2 27.2152
213 1F1V DHY 30.3797
214 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 31.5789
215 3KYF 5GP 5GP 33.3333
216 3GM5 CIT 38.3648
217 2G30 ALA ALA PHE 43.75
Pocket No.: 2; Query (leader) PDB : 4R3U; Ligand: 3HC; 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: 4r3u.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4R3U; Ligand: 3KK; Similar sites found with APoc: 217
This union binding pocket(no: 3) in the query (biounit: 4r3u.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2BOS GLA GAL None
3 2GVJ DGB 3.16456
4 1IGW PYR 3.16456
5 4O12 2QG 3.16456
6 5IXG OTP 3.5503
7 3KFF XBT 3.7037
8 3KFF ZBT 3.7037
9 3ZGJ RMN 3.79747
10 3MI3 LYS 3.79747
11 4BE9 7P9 3.79747
12 2QS8 MET 3.82775
13 1I06 TZL 3.88889
14 1U6R ADP 3.94737
15 4BJ8 BTN 3.96825
16 3H22 B53 4.0404
17 4CSD MFU 4.04412
18 6FA4 D1W 4.04624
19 5M6N 7H9 4.23729
20 5TZO 7V7 4.25532
21 3B6R ADP 4.43038
22 5HCA BGC 4.43038
23 1RYD GLC 4.43038
24 6F5W KG1 4.43038
25 5OCG 9R5 4.43038
26 6GNO XDI 4.44444
27 6CLV 6MB 4.46735
28 5LE1 6UW 4.51128
29 2DW7 SRT 4.62725
30 6EWZ APC 4.64135
31 4YG6 GAL NAG 4.90798
32 4CCK OGA 4.92505
33 6EK3 OUL 5.06329
34 5L2R MLA 5.06329
35 4M1U A2G MBG 5.06329
36 5NBW 8SK 5.06329
37 4XDA RIB 5.06329
38 2P1E LAC 5.06329
39 1OFL NGK GCD 5.06329
40 4JH6 FCN 5.07246
41 1OKE BOG 5.07614
42 3EW2 BTN 5.18518
43 4JNJ BTN 5.21739
44 5LX6 78P 5.2356
45 2GC0 PAN 5.31915
46 2JBM SRT 5.35117
47 4RT1 C2E 5.35714
48 5KJW 53C 5.62061
49 2P4S DIH 5.63003
50 3BJE URA 5.6962
51 2Z3U CRR 5.6962
52 2R5V HHH 5.6962
53 3SAO DBH 5.6962
54 3U6W KIV 5.6962
55 3SAO NKN 5.6962
56 1SR9 KIV 5.6962
57 1OJK GLC BGC 5.6962
58 1OJJ GLC GAL 5.6962
59 3NZ1 3NY 5.6962
60 5O9W AKG 5.6962
61 5FYR INS 5.6962
62 4IF4 BEF 5.76923
63 1VRP ADP 5.77428
64 1C1L GAL BGC 5.83942
65 5YJS SAL 5.89744
66 4YJK URA 5.95238
67 2P7Q GG6 6.01504
68 5XEG AKG 6.06061
69 3ESS 18N 6.08696
70 1F9V ADP 6.32911
71 4QCK ASD 6.32911
72 4RD0 GDP 6.32911
73 1GZF NIR 6.63507
74 5INJ 6C7 6.66667
75 1BC5 ACE ASN TRP GLU THR PHE 6.69145
76 3THR C2F 6.82594
77 1NX4 AKG 6.95971
78 1GT4 UNA 6.96203
79 4JD0 1KH 6.96203
80 3V8S 0HD 6.96203
81 3T7V MD0 6.96203
82 2YKL NLD 6.96203
83 4WOE ADP 6.96203
84 3T4L ZEA 6.96203
85 4C01 QY9 6.96203
86 4BG4 ADP 7.30337
87 3A16 PXO 7.5067
88 1NKI PPF 7.59494
89 2OJW ADP 7.59494
90 4HWT 1B2 7.59494
91 6F6D AKG 7.59494
92 6H8S FSZ 7.59494
93 3PUA OGA 7.59494
94 4UCI ADN 7.59494
95 3WVR AMP 7.59494
96 1C1X HFA 7.59494
97 3Q60 ATP 7.81671
98 1NW4 IMH 7.97101
99 5TFZ 7BC 8
100 2WPU KYT 8.1761
101 3RGA LSB 8.22785
102 3UWV 2PG 8.22785
103 4IP7 FLC 8.22785
104 1TD2 PXL 8.22785
105 1C3X 8IG 8.22785
106 1ODJ GMP 8.22785
107 3LGS ADE 8.2397
108 3LGS SAH 8.2397
109 1DZK PRZ 8.28025
110 1H8S AIC 8.33333
111 5FUI APY 8.33333
112 4I9A NCN 8.33333
113 5TH5 MET 8.36502
114 5FU3 BGC BGC BGC 8.49057
115 1ULE GLA GAL NAG 8.66667
116 4FK7 P34 8.73362
117 2OVD DAO 8.79121
118 1TW4 CHD 8.8
119 5O5Y GLC 8.83621
120 1OFZ FUC 8.86076
121 4H6B 10Y 8.86076
122 4CNO 9PY 8.86076
123 4H6B 10X 8.86076
124 1SDW IYT 8.9172
125 3TAO PGH 8.98876
126 4QDF 30Q 9.23077
127 1SWG BTN 9.375
128 4RF7 ARG 9.49367
129 1VMK GUN 9.49367
130 3QPB URA 9.49367
131 5OFW 9TW 9.49367
132 2VFT SOR 9.49367
133 4D52 GXL 9.49367
134 4D52 GIV 9.49367
135 5CSS G3P 9.49367
136 2Y5S 78H 9.52381
137 6F7X MFU 10
138 5N0L ILE 10.0629
139 5EJL C2E 10.0806
140 2ET1 GLV 10.1266
141 1YKD CMP 10.1266
142 1QDS PGA 10.3586
143 4J25 OGA 10.4803
144 4FFG LBS 10.7595
145 1DJX I3P 10.7595
146 4FFG 0U8 10.7595
147 5EO8 TFU 10.7595
148 5NIU 8YZ 10.7595
149 5V3D FCN 11.0345
150 2BS5 BGC GAL FUC 11.1111
151 3M3E GAL A2G NPO 11.1801
152 4LIT AKG 11.3022
153 3JU6 ANP 11.3924
154 5HWV MBN 11.5385
155 2E27 AB0 11.7647
156 5W75 SUC 12.0253
157 1O68 KIV 12.0253
158 2C49 ADN 12.0253
159 1NVM OXL 12.0253
160 1J3R 6PG 12.1053
161 1P0Z FLC 12.2137
162 5Y4R C2E 12.4138
163 6CZI 38E 12.5
164 5F7J ADE 12.6582
165 1Y7P RIP 12.6582
166 4FXQ G9L 12.6582
167 2RDE C2E 12.6582
168 4YRI 4JH 12.6582
169 2XRH NIO 13
170 3H0L ADP 13.3891
171 1MJJ HAL 13.6986
172 4OCX MT1 13.8889
173 4B1L FRU 13.9394
174 2ICK DMA 14.1631
175 5XQW 8EU 14.218
176 4RW3 IPD 14.2384
177 2YIP YIO 14.4928
178 4L4J NAG NAG BMA MAN NAG 14.557
179 3O2K DST 14.557
180 2VEG PMM 14.557
181 1SQI 869 14.557
182 3U40 ADN 14.557
183 5T9C G3P 14.557
184 3C8F MT2 14.557
185 4B4Q A2G GAL NAG FUC GAL GLC 14.5695
186 3O03 GCO 15.1899
187 4RYV ZEA 15.4839
188 5EZU MYR 15.7303
189 5LUN OGA 15.8228
190 5VZ0 ADP 15.8228
191 4H69 10Y 15.8228
192 5YRV 5AD 16.0584
193 2ZSC BTN 16.3121
194 5F6U 5VK 16.5605
195 1GPM CIT 17.0886
196 1GPM AMP 17.0886
197 3I4X DST 17.0886
198 6BYM HC3 17.2414
199 5ODT ADP 17.3913
200 5DYO FLU 18.3486
201 3WG3 A2G GAL NAG FUC 18.5393
202 3JQ3 ADP 18.9873
203 1VJ7 GPX 18.9873
204 3ZW2 NAG GAL FUC 19.5402
205 5IFK HPA 19.6203
206 1WW5 SGA BGC 20.625
207 2WCV FUC 20.7143
208 1F52 ADP 21.519
209 2FKA BEF 22.4806
210 3ZO7 K6H 24.4681
211 2XG5 EC5 27.2152
212 2XG5 EC2 27.2152
213 1F1V DHY 30.3797
214 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 31.5789
215 3KYF 5GP 5GP 33.3333
216 3GM5 CIT 38.3648
217 2G30 ALA ALA PHE 43.75
Pocket No.: 4; Query (leader) PDB : 4R3U; Ligand: 3KK; 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: 4r3u.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4R3U; Ligand: 3KK; Similar sites found with APoc: 29
This union binding pocket(no: 5) in the query (biounit: 4r3u.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2PNC CLU 3.79747
2 1B09 PC 3.8835
3 3P7N FMN 4.43038
4 1ZNY GDP 5.06329
5 3ECN IBM 5.06329
6 5YSI NCA 5.26316
7 1KW6 BPY 5.6962
8 3PGU OLA 5.6962
9 2OVW CBI 5.83942
10 1KC7 PPR 6.32911
11 3NNF AKG 6.33562
12 5V1B 8UY 6.66667
13 1M3U KPL 7.19697
14 1EYQ NAR 7.65766
15 5J75 6GQ 8.71212
16 4D4U FUC NDG GAL FUC 9.49367
17 4K91 SIN 9.53757
18 5TVM PUT 9.82456
19 4INI AMP 10.7692
20 2WDQ TEO 11.6279
21 2EG7 OTD 12.0253
22 1G51 AMP 12.6582
23 4COQ SAN 12.6582
24 1N5S ADL 13.3929
25 1MH5 HAL 13.6986
26 5T7I LAT NAG GAL 14.1935
27 2HRL SIA GAL SIA BGC NGA CEQ 16.5354
28 3ZW2 GAL FUC 19.5402
29 2IGA XX3 22.7848
Pocket No.: 6; Query (leader) PDB : 4R3U; Ligand: 3KK; 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: 4r3u.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4R3U; Ligand: 5AD; Similar sites found with APoc: 61
This union binding pocket(no: 7) in the query (biounit: 4r3u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5W4W 9WG 2.41692
2 5OKT 9XK 2.54777
3 4TXI FAD 4.62329
4 2X7J TPP 4.62329
5 6GZD LCI 5.06329
6 1RPN NDP 5.06329
7 1KEW TYD 5.06329
8 1KEW NAD 5.06329
9 1YBH FAD 5.13699
10 2BRY FAD 5.4326
11 1VL0 NAI 5.47945
12 4S28 AIR 5.6962
13 4S28 SAH 5.6962
14 3C3N FMN 5.6962
15 4G17 0VN 5.75758
16 1YP4 ADQ 5.82192
17 1IS3 LAT 5.92593
18 2R0H CTO 6.09756
19 1O5Q PYR 6.32911
20 6AC9 ANP 6.32911
21 5NDF UDP 6.47986
22 3AYI FAD 6.84932
23 3AYI HCI 6.84932
24 5GSN FAD 6.96203
25 4WOE ADP 6.96203
26 5F7V GLC GLC GLC GLC 7.59494
27 4B6C B5U 7.65306
28 1LOR BMP 8.22785
29 3TAY MN0 8.86076
30 2HSA FMN 9.49367
31 2FT0 ACO 9.49367
32 2C6Q IMP 9.68661
33 2Q7D ANP 10.1266
34 1EP2 ORO 10.728
35 6DIO NAD 10.7595
36 2Y2B AH0 10.7595
37 2Q1W NAD 10.7595
38 5X8I SQZ 10.9827
39 4WOP CTP 11.1111
40 3M3E GAL A2G NPO 11.1801
41 1QKQ MAN 11.2676
42 4PLT OXM 11.4804
43 4PLT NAI 11.4804
44 6A1G 9OL 11.6667
45 2JB2 FAD 12.0253
46 2FAV APR 12.2222
47 1BZY IMU 12.4424
48 3LU1 NAD 13.1868
49 1T9D FAD 13.9241
50 1T9D PYD 13.9241
51 1T9D P25 13.9241
52 1T9D 1MM 13.9241
53 5WKC FAD 13.9241
54 3IAE D7K 14.557
55 2UZ1 TPP 14.557
56 4WKB TDI 14.557
57 5UKL SIX 16.129
58 5FPE 3TR 18.9873
59 2AMT 1AA 26.4151
60 5TUK FAD 29.1139
61 1CCW TAR 40.8759
Pocket No.: 8; Query (leader) PDB : 4R3U; Ligand: 5AD; 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: 4r3u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4R3U; Ligand: 3HC; Similar sites found with APoc: 25
This union binding pocket(no: 9) in the query (biounit: 4r3u.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1B09 PC 3.8835
2 3P7N FMN 4.43038
3 1ZNY GDP 5.06329
4 3ECN IBM 5.06329
5 5YSI NCA 5.26316
6 1KW6 BPY 5.6962
7 3PGU OLA 5.6962
8 2OVW CBI 5.83942
9 1KC7 PPR 6.32911
10 3NNF AKG 6.33562
11 1M3U KPL 7.19697
12 5J75 6GQ 8.71212
13 4D4U FUC GAL 9.49367
14 4D4U FUC NDG GAL FUC 9.49367
15 5TVM PUT 9.82456
16 1DCP HBI 10.5769
17 4INI AMP 10.7692
18 2EG7 OTD 12.0253
19 1G51 AMP 12.6582
20 1N5S ADL 13.3929
21 1MH5 HAL 13.6986
22 5T7I LAT NAG GAL 14.1935
23 2HRL SIA GAL SIA BGC NGA CEQ 16.5354
24 3ZW2 GAL FUC 19.5402
25 4B1M FRU FRU 21.6216
Pocket No.: 10; Query (leader) PDB : 4R3U; Ligand: 3HC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4r3u.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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