Receptor
PDB id Resolution Class Description Source Keywords
1XNY 2.2 Å EC: 6.4.1.3 BIOTIN AND PROPIONYL-COA BOUND TO ACYL-COA CARBOXYLASE BETA FROM S. COELICOLOR (PCCB) STREPTOMYCES COELICOLOR POLYKETIDE; POLYKETIDE SYNTHASE; ACYL-COA CARBOXYLASE; CARBOXYLTRANSFERASE LIGASE
Ref.: CRYSTAL STRUCTURE OF THE BETA-SUBUNIT OF ACYL-COA CARBOXYLASE: STRUCTURE-BASED ENGINEERING OF SUBSTRA SPECIFICITY BIOCHEMISTRY V. 43 14027 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
191 A:5601;
B:9601;
Valid;
Valid;
none;
none;
submit data
824.605 C24 H41 N7 O17 P3 S CCC(=...
BTN A:9600;
B:5600;
Valid;
Valid;
none;
none;
submit data
244.311 C10 H16 N2 O3 S C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IB9 2 Å EC: 6.4.1.3 PROPIONYL-COA CARBOXYLASE BETA SUBUNIT, D422L STREPTOMYCES COELICOLOR ACCASE PCCASE ACC PCC PROPIONYL-COA CT CARBOXYLTRANSFEPOLYKETIDE FATTY ACID PKS FAS POLYKETIDE SYNTHASE FATTSYNTHASE CARBOXYLASE BETA SUBUNIT PCCB ACYL-COA ACYL-CCARBOXYLASE STREPTOMCES STREPTOMYCES COELICOLOR BIOTIN BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURES AND MUTATIONAL ANALYSES OF ACYL-CARBOXYLASE BETA SUBUNIT OF STREPTOMYCES COELICOLOR BIOCHEMISTRY V. 49 7367 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
4 1ON3 - DXX C4 H6 O4 CC(C(=O)O)....
5 1ON9 - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 191; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 191 1 1
2 1VU 0.612245 0.896907
3 BCO 0.562092 0.886598
4 RFC 0.555556 0.887755
5 SFC 0.555556 0.887755
6 1HE 0.551948 0.85
7 3HC 0.551948 0.876289
8 IVC 0.551948 0.876289
9 SCA 0.544872 0.867347
10 GRA 0.544304 0.867347
11 OXK 0.542484 0.867347
12 MLC 0.541936 0.867347
13 HGG 0.541401 0.867347
14 CAA 0.538462 0.876289
15 3KK 0.535948 0.886598
16 HXC 0.534591 0.887755
17 ACO 0.532895 0.877551
18 FAQ 0.528302 0.867347
19 CO8 0.52795 0.887755
20 MFK 0.524691 0.887755
21 DCC 0.524691 0.887755
22 ST9 0.524691 0.887755
23 5F9 0.524691 0.887755
24 UCC 0.524691 0.887755
25 MYA 0.524691 0.887755
26 TGC 0.521739 0.858586
27 COS 0.519737 0.848485
28 CAO 0.519737 0.84
29 CO6 0.519231 0.886598
30 COO 0.518987 0.886598
31 MCA 0.518987 0.877551
32 CS8 0.518293 0.878788
33 2MC 0.515924 0.888889
34 HDC 0.515152 0.887755
35 IRC 0.5125 0.876289
36 BCA 0.509317 0.858586
37 FYN 0.50641 0.865979
38 MC4 0.50625 0.918367
39 SOP 0.503185 0.867347
40 COK 0.503185 0.848485
41 1GZ 0.503106 0.877551
42 COW 0.503106 0.877551
43 BYC 0.503106 0.867347
44 WCA 0.5 0.868687
45 2NE 0.5 0.868687
46 0T1 0.5 0.865979
47 YNC 0.5 0.877551
48 CMC 0.5 0.848485
49 DCA 0.496689 0.865979
50 3CP 0.493827 0.848485
51 A1S 0.49375 0.848485
52 DAK 0.491124 0.86
53 1CZ 0.490909 0.858586
54 4CA 0.490798 0.84
55 30N 0.490323 0.8
56 AMX 0.490323 0.85567
57 COA 0.490196 0.865979
58 8Z2 0.488235 0.897959
59 4KX 0.488095 0.878788
60 2CP 0.487654 0.858586
61 CMX 0.487179 0.846939
62 SCO 0.487179 0.846939
63 MRR 0.485207 0.887755
64 MRS 0.485207 0.887755
65 COF 0.484663 0.831683
66 2KQ 0.484663 0.868687
67 CO7 0.481481 0.886598
68 COT 0.48 0.848485
69 4CO 0.479042 0.84
70 CAJ 0.478261 0.867347
71 SCD 0.478261 0.846939
72 ETB 0.477124 0.818182
73 0ET 0.47619 0.868687
74 CA6 0.475 0.794393
75 FCX 0.474684 0.821782
76 FAM 0.474684 0.83
77 NHQ 0.473988 0.857143
78 CIC 0.473054 0.848485
79 CCQ 0.473054 0.87
80 HAX 0.471698 0.83
81 NHW 0.470588 0.868687
82 UOQ 0.470588 0.868687
83 NHM 0.470588 0.868687
84 0FQ 0.470238 0.848485
85 01A 0.467456 0.815534
86 UCA 0.467033 0.868687
87 01K 0.465909 0.867347
88 MCD 0.465839 0.848485
89 1CV 0.464706 0.867347
90 YE1 0.463415 0.838384
91 NMX 0.462963 0.825243
92 CA5 0.461538 0.815534
93 1HA 0.460227 0.868687
94 HFQ 0.459302 0.85
95 CA8 0.457831 0.794393
96 CA3 0.45 0.848485
97 COD 0.441558 0.85567
98 S0N 0.438596 0.848485
99 93M 0.431579 0.84
100 93P 0.420213 0.84
101 OXT 0.414141 0.871287
102 JBT 0.413793 0.872549
103 MDE 0.412698 0.908163
104 4BN 0.41 0.89
105 5TW 0.41 0.89
106 HMG 0.405714 0.857143
107 PLM COA 0.40113 0.877551
108 COA MYR 0.40113 0.877551
109 COA PLM 0.40113 0.877551
Ligand no: 2; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTN 1 1
2 BTQ 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 41M 0.554054 0.830189
11 BNI 0.554054 0.656716
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found: 217
This union binding pocket(no: 1) in the query (biounit: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RY2 AMP 0.00603 0.44116 1.13208
2 3LZW FAD 0.02914 0.42126 1.50602
3 2ZWS PLM 0.009927 0.42107 1.50943
4 8CAT NDP 0.01868 0.41125 1.58103
5 3CXO 3LR 0.000167 0.52174 1.68675
6 3CXO 1N5 0.004819 0.45285 1.68675
7 2VJJ RAM GLC GAL NAG NAG GLC 0.001548 0.49636 1.69811
8 4OYA 1VE 0.0005983 0.54542 1.70213
9 1DLJ NAI 0.03639 0.42524 1.74129
10 4CMF PXG 0.00105 0.50555 1.86335
11 3IL6 B83 0.02803 0.40117 1.86916
12 4NES UDP 0.002026 0.45114 1.87166
13 1OWB NAD 0.0004393 0.50347 1.87354
14 3Q9T FAY 0.0178 0.43219 1.88679
15 2X61 CH 0.001722 0.48466 1.93798
16 2X61 NGA GAL SIA 0.003767 0.48145 1.93798
17 1XMV ADP 0.01285 0.44973 1.96629
18 1P9B IMO 0.02448 0.41015 2.0362
19 3FPZ AHZ 0.002749 0.50048 2.14724
20 2YK7 CSF 0.01412 0.41536 2.14724
21 2NLI FMN 0.0001369 0.55148 2.17391
22 2NLI LAC 0.0001369 0.55148 2.17391
23 4N4J HG1 0.005509 0.45957 2.2
24 2J8Z NAP 0.02419 0.4157 2.25989
25 3VKX T3 0.008764 0.42608 2.29885
26 2PNZ UDP 0.0005063 0.49324 2.40964
27 2PNZ 5GP 0.002665 0.43335 2.40964
28 3SUC ATP 0.002342 0.47682 2.45283
29 3W2W ATP 0.01083 0.41078 2.48447
30 1LTH FBP 0.0001947 0.47353 2.50784
31 1LTH NAD 0.009882 0.45646 2.50784
32 1LTH OXM 0.002111 0.44069 2.50784
33 1T8U UAP SGN IDS SGN 0.04933 0.40949 2.57353
34 4HZX G39 0.001093 0.49466 2.57732
35 1IYE PGU 0.02999 0.41341 2.589
36 4GCS 1RG 0.01805 0.41586 2.6393
37 2QIA U20 0.02994 0.43149 2.67176
38 1QS0 TDP 0.004308 0.43978 2.7027
39 1VDC FAD 0.03 0.42818 2.7027
40 1DSS NAD 0.03013 0.40712 2.7027
41 2FGQ MLT 0.001944 0.40454 2.71084
42 3GWT 066 0.01134 0.43445 2.83286
43 3SSO SAH 0.02218 0.40768 2.86396
44 3HZS M0E 0.00462 0.46495 2.87081
45 1R37 NAD 0.03939 0.41067 2.88184
46 1SAZ ACP 0.003189 0.49583 2.88714
47 1LCP PLU 0.001331 0.47293 2.89256
48 1NZY BCA 0.03601 0.40589 2.97398
49 1RRC ADP 0.02767 0.40462 2.99003
50 3OIG NAD 0.01903 0.44563 3.00752
51 3OIG IMJ 0.009622 0.44037 3.00752
52 1WVG APR 0.02917 0.40782 3.06407
53 1OMZ UD2 0.04028 0.41834 3.07167
54 2VMD MBG 0.001078 0.41465 3.11284
55 2EFJ 37T 0.009036 0.40673 3.125
56 2EFJ SAH 0.02283 0.40189 3.125
57 1R0X ATP 0.0009242 0.49101 3.14685
58 1FA2 DOM 0.01346 0.42827 3.21285
59 2XVE FAD 0.04936 0.42462 3.23276
60 2FWP CIT 0.01882 0.42352 3.27869
61 2FWP ICR 0.02458 0.42209 3.27869
62 1JA9 NDP 0.006498 0.47559 3.28467
63 1JA9 PYQ 0.004215 0.45306 3.28467
64 2J0W ADP 0.02473 0.40025 3.34076
65 2JE7 XMM 0.003405 0.45472 3.34728
66 1XHL NDP 0.04916 0.40369 3.367
67 1V5F TPP 0.01283 0.48405 3.39623
68 1V5F FAD 0.01283 0.48405 3.39623
69 2FPU HSO 0.003774 0.41363 3.40909
70 4TSK NDP 0.04221 0.42585 3.42857
71 1II5 GLU 0.002406 0.42923 3.43348
72 3O03 GCO 0.00008579 0.5098 3.43643
73 3O03 NAP 0.04053 0.40208 3.43643
74 4M5P MLA 0.009392 0.41319 3.4398
75 1TUF AZ1 0.03045 0.40552 3.45622
76 1I2B NAD 0.01181 0.48075 3.46535
77 1I2B USQ 0.01181 0.48075 3.46535
78 1I2B UPG 0.01181 0.48075 3.46535
79 4LSJ LSJ 0.02003 0.4098 3.48837
80 4HZD COA 0.004484 0.45926 3.5461
81 2IMP NAI 0.005456 0.48432 3.54906
82 1Z42 HBA 0.001352 0.47055 3.5503
83 3U4C NDP 0.04483 0.40235 3.55872
84 2BZ1 TAU 0.004175 0.44022 3.57143
85 1I9G SAM 0.03989 0.42015 3.57143
86 4GYW UDP 0.01431 0.43062 3.58491
87 3TO7 COA 0.005774 0.457 3.62319
88 1OIK C26 0.02146 0.40124 3.65448
89 4DQ2 BTX 0.009975 0.43468 3.65854
90 3D3W NAP 0.0165 0.42636 3.68852
91 1PR9 NAP 0.03069 0.41512 3.68852
92 4IS0 GDS 0.01171 0.41551 3.73444
93 4TMK T5A 0.005789 0.49474 3.75587
94 1KOL NAD 0.04976 0.40745 3.76884
95 1KWK GAL 0.01399 0.41377 3.77358
96 3FED BIX 0.01664 0.40835 3.77358
97 4G10 GSH 0.0212 0.4015 3.77358
98 2DUA OXL 0.006972 0.42989 3.7931
99 2QQF A1R 0.04155 0.40025 3.8961
100 3IB8 AMP 0.000989 0.46093 3.93939
101 4GQB 0XU 0.006045 0.46763 3.96226
102 1TU3 GNP 0.01939 0.41649 4.09357
103 1HFA PIO 0.0008448 0.4453 4.15225
104 4C0C WVH 0.009203 0.45238 4.28266
105 3BHO B4P 0.01337 0.40576 4.32692
106 3ZRR PXG 0.004689 0.43804 4.42708
107 2C4I BTN 0.01367 0.41039 4.42804
108 2GDZ NAD 0.02392 0.41715 4.49438
109 2QS8 MET 0.002361 0.4654 4.54545
110 2BNE U5P 0.0245 0.42059 4.56432
111 4LTN NAI 0.01247 0.44807 4.56853
112 4LTN FMN 0.01406 0.44202 4.56853
113 1V2X SAM 0.019 0.40923 4.63918
114 1D3V ABH 0.004171 0.44892 4.64396
115 1NW5 SAM 0.01574 0.41312 4.70219
116 3MB5 SAM 0.004201 0.47426 4.70588
117 1Q3Q ANP 0.005229 0.47395 4.71698
118 3AHC TPP 0.01035 0.43518 4.71698
119 3BLI ACO 0.02979 0.40307 4.74777
120 2YBQ SAH 0.004304 0.4398 4.79452
121 3EM1 TYD 0.0125 0.42359 4.79452
122 3TXO 07U 0.01115 0.41241 4.81586
123 3B1F NAD 0.01717 0.41461 4.82759
124 1GAD NAD 0.01367 0.42529 4.84848
125 1ZFJ IMP 0.004247 0.49739 4.88798
126 4MWV BCZ 0.006172 0.45448 4.89691
127 4IVG ANP 0.0127 0.44924 4.90566
128 3B9Z CO2 0.0007657 0.41595 4.90566
129 1T26 NAI 0.006398 0.48663 4.96894
130 1T26 GBD 0.006398 0.48663 4.96894
131 4U36 TNR 0.009197 0.43078 5
132 4KCF AKM 0.01325 0.4216 5.06608
133 4KCF FMN 0.03345 0.41725 5.06608
134 3GEG NAD 0.03929 0.40401 5.26316
135 1PFK FBP 0.006649 0.41806 5.3125
136 1A5Z OXM 0.0007927 0.44515 5.32915
137 2BGM MAX 0.001104 0.47517 5.39568
138 2BGM NAJ 0.005822 0.47149 5.39568
139 3I8T LBT 0.0001879 0.41193 5.4878
140 3UIE ANP 0.003368 0.43148 5.5
141 1NPL MAN 0.0008806 0.47628 5.50459
142 3CBG SAH 0.009964 0.41881 5.60345
143 1F8F NAD 0.001805 0.49668 5.66038
144 1H9G COA MYR 0.04266 0.40098 5.76132
145 2NT8 ATP 0.03258 0.40927 5.8296
146 1YOE RIB 0.007735 0.44012 5.90062
147 2X0K PPV 0.001131 0.4454 5.91716
148 3TA2 ATP 0.001491 0.48133 5.9322
149 3TA2 AKG 0.002533 0.4639 5.9322
150 3VHZ SOG 0.008515 0.46552 6.10687
151 3VHZ L2P GLC MAN SGA 0.02049 0.44789 6.10687
152 3DDC GNP 0.005441 0.44333 6.13497
153 1NU4 MLA 0.00116 0.41609 6.18557
154 3ANK NG6 GCD 0.004823 0.4244 6.28141
155 1QJC PNS 0.0203 0.4404 6.32911
156 3N5O GSH 0.005976 0.43118 6.38298
157 3PNL ADP 0.03381 0.40041 6.44258
158 1MG1 MAL 0.004959 0.44045 6.44444
159 1O6B ADP 0.00194 0.48714 6.50888
160 2HMT NAI 0.0004569 0.5224 6.94444
161 1GSA GSH 0.01058 0.44657 6.96203
162 1EDO NAP 0.01202 0.46124 6.96721
163 2FMD MAN MAN 0.01258 0.41774 7.08333
164 3H86 AP5 0.005052 0.46713 7.29167
165 3PAK MAN 0.0001355 0.50466 7.43243
166 2AEB ABH 0.00155 0.4805 7.45342
167 2C7G FAD 0.02228 0.44 7.45614
168 1SBZ FMN 0.007293 0.44518 7.61421
169 3HQJ COA 0.001046 0.46673 7.69231
170 2AMV BIN 0.0343 0.42659 7.73585
171 2WCV FUC 0.0106 0.40632 7.85714
172 3Q3C NAD 0.02357 0.43662 8.02676
173 4EKV BTN 0.004998 0.45456 8.1761
174 1F74 NAY 0.01081 0.41515 8.19113
175 3GD8 GOL 0.03545 0.4023 8.52018
176 1R89 CTP 0.007055 0.42377 8.69565
177 3IOI 1GW 0.03408 0.41174 8.72483
178 1UQX MMA 0.002088 0.46185 8.84956
179 1OAA OAA 0.02532 0.42883 8.88031
180 4PO2 ASN ARG LEU LEU LEU THR GLY 0.01832 0.41326 8.93617
181 1UBY DMA 0.01323 0.41303 8.99183
182 5E65 5N6 GAL 0.006242 0.4273 9.03614
183 3S2Y FMN 0.0147 0.41275 9.04523
184 1F7L COA 0.003977 0.4601 9.09091
185 1OFH ADP 0.004481 0.44742 9.1954
186 2XI7 XI7 0.02101 0.40442 9.23913
187 3A8U PLP 0.00504 0.4434 9.35412
188 3CL7 HYN 0.01754 0.41719 9.74026
189 1JAC AMG 0.01228 0.40756 9.77444
190 1DKU AP2 0.003032 0.45791 9.77918
191 2BLE 5GP 0.006434 0.47062 9.80926
192 3C1O NAP 0.03817 0.40072 9.96885
193 1OGZ EQU 0.0141 0.40551 10.4
194 3FS8 TDR 0.009755 0.46786 10.6227
195 3FS8 ACO 0.01047 0.46786 10.6227
196 2V5K OXM 0.001941 0.44368 10.8014
197 2PAR TMP 0.0004097 0.5202 10.9453
198 1V1A KDG 0.0001752 0.50653 11.0032
199 1V1A ADP 0.0006632 0.49242 11.0032
200 4BT5 23B 0.01158 0.40458 11.284
201 2P4T NAP 0.007505 0.44334 11.2903
202 1PL6 NAD 0.01528 0.41705 11.7978
203 4O1M NAD 0.02998 0.41226 12.381
204 2XBP ATP 0.005905 0.46363 12.3894
205 3KPE TM3 0.0007013 0.42163 13.7255
206 4DN8 BMA 0.0002787 0.43454 14.1026
207 2P1M IHP 0.01597 0.4206 14.375
208 4OK9 HIS 0.01694 0.40984 14.7651
209 2GJ3 FAD 0.001201 0.48195 15
210 1B66 BIO 0.002282 0.45655 16.4286
211 2W1A TSA 0.01247 0.40562 16.6667
212 3S9K CIT 0.03302 0.40955 16.9492
213 4UBP HAE 0.003524 0.44485 17.8218
214 2ALG HP6 0.02151 0.40832 19.5652
215 2ALG DAO 0.02151 0.40832 19.5652
216 4F2Q QUS 0.003624 0.43495 20.5426
217 2YGN PCF 0.006788 0.4429 25
Pocket No.: 2; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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