Receptor
PDB id Resolution Class Description Source Keywords
4QDF 2.43 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF APO KSHA5 AND KSHA1 IN COMPLEX WITH 1,4 FROM R. RHODOCHROUS RHODOCOCCUS RHODOCHROUS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE-OXIDOREDUCTASE INHCOMPLEX
Ref.: SUBSTRATE SPECIFICITIES AND CONFORMATIONAL FLEXIBIL 3-KETOSTEROID 9 ALPHA-HYDROXYLASES. J.BIOL.CHEM. V. 289 25523 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 B:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
GOL A:403;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
30Q B:403;
Valid;
none;
submit data
457.668 C27 H39 N O3 S CCC(=...
PO4 B:404;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
PG4 A:404;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
FES A:401;
B:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QDF 2.43 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF APO KSHA5 AND KSHA1 IN COMPLEX WITH 1,4 FROM R. RHODOCHROUS RHODOCOCCUS RHODOCHROUS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE-OXIDOREDUCTASE INHCOMPLEX
Ref.: SUBSTRATE SPECIFICITIES AND CONFORMATIONAL FLEXIBIL 3-KETOSTEROID 9 ALPHA-HYDROXYLASES. J.BIOL.CHEM. V. 289 25523 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4QDF - 30Q C27 H39 N O3 S CCC(=O)NCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4QDF - 30Q C27 H39 N O3 S CCC(=O)NCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4QDF - 30Q C27 H39 N O3 S CCC(=O)NCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 30Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 30Q 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QDF; Ligand: 30Q; Similar sites found: 314
This union binding pocket(no: 1) in the query (biounit: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QN7 G39 0.00005928 0.44266 1.28205
2 3I8P 840 0.001142 0.42762 1.53846
3 4C0C WVH 0.0005944 0.42225 1.53846
4 1Q3Q ANP 0.0002812 0.44317 1.79487
5 1SAY PYR 0.006971 0.422 2.03046
6 2OWZ F6P 0.001068 0.40883 2.10843
7 2XK9 XK9 0.0151 0.41166 2.17391
8 2BLE 5GP 0.0004736 0.43729 2.17984
9 1A8S PPI 0.0004278 0.45677 2.1978
10 3RO7 TDR 0.01238 0.40549 2.26415
11 2IZ1 ATR 0.01892 0.41073 2.30769
12 3LZW FAD 0.001607 0.40216 2.40964
13 2PP3 LGT 0.001083 0.43314 2.53807
14 3VOZ 04A 0.003998 0.40349 2.53968
15 2Y6P CTP 0.006109 0.41283 2.5641
16 2Z5Y HRM 0.0001884 0.40881 2.5641
17 4NMC FAD 0.0262 0.40313 2.5641
18 2RDT 2RD 0.001377 0.42613 2.58398
19 2RDT FMN 0.00214 0.4123 2.58398
20 3OIG NAD 0.0002687 0.44553 2.63158
21 3OIG IMJ 0.0002041 0.42338 2.63158
22 2EJU SAH 0.002915 0.40466 2.6455
23 1JQ5 NAD 0.01091 0.41731 2.7027
24 3DG6 MUC 0.001796 0.42474 2.7248
25 4DA6 GA2 0.0006215 0.43005 2.7668
26 1DRY AAG 0.008436 0.41497 2.77778
27 1HV9 UD1 0.00004957 0.41269 2.79188
28 2XDQ MGX 0.005376 0.45702 2.82051
29 1K27 MTM 0.00005052 0.41239 2.82686
30 4MWV BCZ 0.001689 0.40036 2.83505
31 4NVP 7CH 0.001094 0.40379 2.87081
32 2NLI LAC 0.0005073 0.42937 2.98913
33 2NLI FMN 0.0005073 0.42937 2.98913
34 2R85 AMP 0.003115 0.40061 2.99401
35 1SSQ CYS 0.003205 0.40021 2.99625
36 1ZZ7 S0H 0.007516 0.41853 3.0303
37 4IVG ANP 0.0001272 0.44895 3.04569
38 4RJK PYR 0.005932 0.44721 3.04569
39 4AAW R84 0.003364 0.40087 3.04569
40 1EB9 HBA 0.008388 0.40304 3.05344
41 3D2Y AH0 ALA FGA LYS 0.001329 0.4167 3.06513
42 1X1T NAD 0.0001542 0.46148 3.07692
43 3FSJ D7K 0.005052 0.40817 3.07692
44 2AEB ABH 0.0007963 0.40609 3.10559
45 3UXL CFI 0.005076 0.41698 3.13316
46 1O9U ADZ 0.005068 0.45835 3.14286
47 1I9G SAM 0.0005171 0.42521 3.21429
48 1F8F NAD 0.0005442 0.43195 3.2345
49 3ZGJ RMN 0.01639 0.40614 3.2345
50 1GR0 NAD 0.0002727 0.45438 3.26975
51 1LCP PLU 0.00005582 0.42677 3.29949
52 1TV5 ORO 0.0002448 0.44994 3.33333
53 1TV5 N8E 0.0001898 0.4465 3.33333
54 1TV5 A26 0.00011 0.44076 3.33333
55 2IMP NAI 0.001142 0.43538 3.33333
56 3O2K DST 0.005273 0.43098 3.33333
57 3QV9 QV7 0.00759 0.42353 3.33333
58 2IMP LAC 0.0001136 0.402 3.33333
59 1KW6 BPY 0.004075 0.40742 3.42466
60 1A5Z OXM 0.0003382 0.50899 3.44828
61 1A5Z FBP 0.002767 0.40181 3.44828
62 3BY8 MLT 0.03531 0.40304 3.52113
63 4HZD COA 0.001083 0.40392 3.5461
64 3M0J OAF 0.0005432 0.40765 3.58306
65 1ME8 RVP 0.0001332 0.46791 3.58974
66 1I2B USQ 0.001653 0.44631 3.58974
67 1I2B NAD 0.001653 0.44631 3.58974
68 1I2B UPG 0.001653 0.44631 3.58974
69 1E5F PLP 0.001849 0.41983 3.58974
70 1UF5 CDT 0.004649 0.41765 3.63036
71 2FLI DX5 0.004904 0.4179 3.63636
72 1PEA ACM 0.02973 0.41223 3.63636
73 1LDM NAD 0.0003782 0.44372 3.64742
74 2ZO9 MLI 0.001455 0.43554 3.64964
75 1DRV A3D 0.002323 0.40607 3.663
76 1LTH NAD 0.0009179 0.42275 3.76176
77 3V91 UPG 0.00005803 0.45793 3.78007
78 4R33 SAH 0.0006974 0.4085 3.80711
79 4R33 TRP 0.0006974 0.4085 3.80711
80 1ERB ETR 0.002729 0.43782 3.82514
81 3VKX T3 0.00008701 0.40399 3.83142
82 1RZM E4P 0.003617 0.45063 3.84615
83 4KS1 2H8 0.0002534 0.43301 3.84615
84 3BHO B4P 0.0295 0.42545 3.84615
85 1QW9 KHP 0.0001069 0.41914 3.84615
86 1RZM PEP 0.01078 0.41176 3.84615
87 4HZX G39 0.0001139 0.43927 3.86598
88 2X32 OTP 0.01108 0.42877 3.91061
89 3DGB MUC 0.003978 0.41583 3.9267
90 2C1Q BTN 0.0006578 0.41542 3.96825
91 2ZI8 SDT 0.0006655 0.40203 4
92 3DER ALA LYS 0.002309 0.40452 4.05797
93 1J2Z SOG 0.003129 0.40931 4.07407
94 1P4C FMN 0.00008056 0.46807 4.10256
95 2C5S AMP 0.002132 0.43659 4.10256
96 1V5F TPP 0.004442 0.43609 4.10256
97 1V5F FAD 0.004442 0.43609 4.10256
98 1ZFJ IMP 0.004452 0.42191 4.10256
99 2JFV FLC 0.02662 0.40382 4.12371
100 1R6D DAU 0.002364 0.40926 4.1543
101 1R6D NAD 0.003743 0.40349 4.1543
102 1M5B BN1 0.004263 0.4039 4.18251
103 4N02 FNR 0.00009893 0.4545 4.20168
104 2RHW C0E 0.0007382 0.4324 4.24028
105 1JCM 137 0.00004525 0.43665 4.2471
106 3PLN U5P 0.01095 0.41146 4.31472
107 1F1V DHY 0.001223 0.44668 4.33437
108 4CMF PXG 0.001873 0.41087 4.34783
109 4G87 UD1 0.000044 0.46014 4.35897
110 1OLM VTQ 0.004652 0.42704 4.35897
111 1O6U PLM 0.002978 0.41968 4.35897
112 3P7I P7I 0.002937 0.43616 4.36137
113 1ZK4 AC0 0.0005931 0.4453 4.38247
114 1ZK4 NAP 0.0005931 0.4453 4.38247
115 2H6B 3C4 0.0003524 0.43819 4.4
116 1YOA FMN 0.003532 0.48566 4.40252
117 4COQ SAN 0.0183 0.41141 4.45344
118 3MAG 3MA 0.0006005 0.51699 4.56026
119 2BNF UTP 0.001539 0.40275 4.56432
120 2Q09 DI6 0.01075 0.40717 4.56731
121 2Q8H TF4 0.009078 0.44523 4.56853
122 1GQG DCD 0.004236 0.42256 4.57143
123 1RP0 AHZ 0.0004776 0.44322 4.57746
124 4KQL 1SG 0.001594 0.42114 4.61538
125 3NGU ADP 0.002144 0.4218 4.63576
126 1GP6 QUE 0.01475 0.40223 4.77528
127 1GP6 SIN 0.01405 0.40178 4.77528
128 1DXY NAD 0.002326 0.43004 4.8048
129 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0002215 0.44061 4.80769
130 4A3R CIT 0.0003134 0.42046 4.87179
131 3F81 STT 0.0145 0.42787 4.91803
132 2FWP CIT 0.0008307 0.40211 4.91803
133 1T26 GBD 0.0007315 0.449 4.96894
134 1T26 NAI 0.0007315 0.449 4.96894
135 4B9E FAH 0.004904 0.44431 4.98339
136 3I0O ADP 0.000764 0.44946 5.01475
137 3I0O SMI 0.01635 0.4086 5.01475
138 4CCO OGA 0.0006713 0.4638 5.07614
139 2Y0I AKG 0.008345 0.42351 5.11364
140 4IXW IXW 0.01088 0.40695 5.11811
141 3MMR ABH 0.001178 0.42088 5.12821
142 3LVW GSH 0.0112 0.419 5.12821
143 3AVR OGA 0.01753 0.40635 5.12821
144 3P3N AKG 0.001897 0.45694 5.15759
145 2WA4 069 0.002849 0.42923 5.15759
146 1T27 PCW 0.001792 0.46398 5.16605
147 1V1A ADP 0.0003595 0.40997 5.17799
148 1SAZ ACP 0.009566 0.40208 5.24934
149 4IAE 1DX 0.00024 0.43948 5.29101
150 1OTH PAO 0.0000141 0.45696 5.29595
151 3QVL 5HY 0.0005029 0.43042 5.30612
152 1ZS6 ADP 0.003855 0.42584 5.32544
153 3H7J PPY 0.006198 0.40943 5.34979
154 2O2C G6Q 0.003383 0.41006 5.38462
155 1ODM ASV 0.01005 0.40851 5.43807
156 3NOJ PYR 0.0006275 0.46838 5.46218
157 2FR6 URI 0.002242 0.40869 5.47945
158 4GQB 0XU 0.0009844 0.42175 5.52326
159 4CNO 9PY 0.01266 0.4118 5.55556
160 3WG3 A2G GAL NAG FUC 0.002079 0.40297 5.61798
161 2BTO GTP 0.001491 0.40318 5.64103
162 3RGA LSB 0.0005215 0.45321 5.65371
163 1V6A TRE 0.01138 0.41566 5.72289
164 3H86 AP5 0.00031 0.43868 5.72917
165 2HZQ STR 0.003103 0.44511 5.74713
166 2X61 CH 0.0005684 0.41741 5.81395
167 2X61 NGA GAL SIA 0.002416 0.41212 5.81395
168 2YP9 SIA CMO 0.00004988 0.47529 5.83756
169 2A0W DIH 0.0002764 0.42008 5.88235
170 2VJJ RAM GLC GAL NAG NAG GLC 0.0001616 0.44506 5.89744
171 1H0C AOA 0.01748 0.41781 5.89744
172 3I51 45C 0.0006164 0.44772 5.92593
173 2XD9 XD9 0.009246 0.42206 5.98802
174 3RF4 FUN 0.006493 0.42128 6.03448
175 4B1L FRU 0.01385 0.42055 6.06061
176 1Y42 TYR 0.003059 0.4354 6.12245
177 3FPZ AHZ 0.0003216 0.45456 6.13497
178 4OYA 1VE 0.00004357 0.49515 6.15385
179 2V6O FAD 0.005604 0.40902 6.15385
180 4IZC 1GZ 0.002655 0.4055 6.18182
181 2BNE U5P 0.0007635 0.40665 6.22407
182 2JBZ COA 0.002165 0.4057 6.29371
183 4OCT AKG 0.01329 0.40204 6.30631
184 1L8N GCW 0.0008949 0.40742 6.34518
185 4P42 PEE 0.01151 0.40579 6.34518
186 1G6O ADP 0.00248 0.41018 6.36364
187 3QRC SCR 0.007259 0.40484 6.36943
188 4BCS BTN 0.00423 0.41292 6.4
189 1XE7 GUN 0.0004975 0.51046 6.40394
190 1TFZ 869 0.001249 0.4137 6.41026
191 2Y7P SAL 0.001608 0.44745 6.42202
192 2J5S KTA 0.00003118 0.41131 6.46388
193 1YOE RIB 0.0003891 0.40895 6.52174
194 1SS4 CIT 0.0001575 0.59724 6.53595
195 1SS4 GSH 0.0007285 0.53332 6.53595
196 1QCA FUA 0.005282 0.40561 6.57277
197 3K37 BCZ 0.0001516 0.46458 6.59898
198 3FSY SCA 0.0007118 0.41139 6.62651
199 4AF0 IMP 0.0002955 0.43506 6.66667
200 4B7J G39 0.0001248 0.42986 6.66667
201 2RHQ GAX 0.000341 0.42471 6.80272
202 4G1V FAD 0.001463 0.43876 6.85279
203 1KTC NGA 0.00339 0.43347 6.85279
204 1WVC CTP 0.005477 0.41377 6.94981
205 3QDT A2G GAL 0.03171 0.41082 6.99301
206 3QDY A2G GAL 0.03823 0.40672 6.99301
207 1ZB6 GST 0.007761 0.41941 7.16612
208 1ZB6 DIN 0.01331 0.40706 7.16612
209 4JH6 FCN 0.01434 0.40463 7.24638
210 2A1L PCW 0.001395 0.47032 7.40741
211 2ET1 GLV 0.005997 0.43087 7.46269
212 2P7Q GG6 0.002188 0.40222 7.5188
213 3TFC PEP 0.0005336 0.4681 7.53247
214 1BTN I3P 0.01815 0.44894 7.54717
215 2P8B NSK 0.003833 0.42787 7.58808
216 2F2U M77 0.002676 0.42738 7.61421
217 4OB6 S2T 0.0006974 0.43559 7.62463
218 2Q0D ATP 0.01418 0.40833 7.64873
219 2BJK NAD 0.0003214 0.43816 7.69231
220 3SHR CMP 0.005102 0.41601 7.69231
221 1Q11 TYE 0.003722 0.43172 7.7957
222 3MB5 SAM 0.0004447 0.43123 7.84314
223 3O03 NAP 0.003383 0.40725 7.90378
224 5DRN 5CT 0.002936 0.47507 7.90698
225 2V5E SCR 0.001217 0.50045 7.92079
226 43CA NPO 0.0488 0.42329 7.9646
227 1WKL ATP 0.0004044 0.43492 8.0292
228 1WKL ADP 0.002576 0.40656 8.0292
229 4LHM AZZ 0.0127 0.41353 8.12183
230 4A8H PUW 0.0001461 0.40695 8.16901
231 3EM1 TYD 0.0000561 0.42103 8.21918
232 3UEC ALA ARG TPO LYS 0.03775 0.40162 8.21918
233 2GJ3 FAD 0.00004506 0.43928 8.33333
234 2HMT NAI 0.0005629 0.426 8.33333
235 3GTD MLI 0.004169 0.43515 8.37563
236 3E5H GNP 0.0003015 0.40178 8.42697
237 1Y75 NAG 0.001742 0.44027 8.47458
238 3TA2 AKG 0.0002963 0.41245 8.47458
239 1KDK DHT 0.00009362 0.41121 8.47458
240 4GJY OGA 0.01197 0.41168 8.51064
241 1GSA GSH 0.000008633 0.47711 8.5443
242 1GSA ADP 0.00006161 0.45709 8.5443
243 2NLR BGC BGC G2F SHG 0.008335 0.40358 8.54701
244 4JWX 1N4 0.01287 0.40841 8.57143
245 4M51 BEZ 0.04396 0.40364 8.62944
246 3IU9 T07 0.001113 0.4241 8.68056
247 1OFH ADP 0.0002139 0.40548 8.70968
248 4J25 OGA 0.02034 0.40306 8.73362
249 1CKM GTP 0.005032 0.42099 8.78788
250 1XX4 BAM 0.00193 0.44699 8.81226
251 3B1Q NOS 0.01457 0.41752 8.89571
252 1MVN PCO 0.002232 0.41288 9.09091
253 3HZS M0E 0.001033 0.41148 9.09091
254 4F4S EFO 0.01321 0.40792 9.21053
255 1SN0 T44 0.007803 0.40887 9.23077
256 2E1A MSE 0.00228 0.43538 9.33333
257 1ULE GLA GAL NAG 0.008004 0.42501 9.33333
258 2OVD DAO 0.007337 0.42558 9.34066
259 4Q3S X7A 0.0002631 0.41151 9.35065
260 2Q37 3AL 0.001201 0.45924 9.39227
261 2QCX PF1 0.001832 0.45108 9.5057
262 2YC5 6BC 0.0005152 0.41383 9.64912
263 4MPO AMP 0.009189 0.41444 9.80392
264 2YB9 HA0 0.0006217 0.40443 9.89848
265 1I0Z OXM 0.03916 0.4121 9.90991
266 1RSD PSB 0.002722 0.4493 9.91736
267 4HE2 AMP 0.0006048 0.40625 10.0592
268 2O66 FLC 0.02295 0.40198 10.3704
269 2YYJ 4HP 0.001144 0.43654 10.5128
270 2YYJ FAD 0.001144 0.43654 10.5128
271 3DUR KDO 0.002861 0.44244 10.7143
272 1NVU GTP 0.002112 0.41249 10.8434
273 1VQ2 DDN 0.0001981 0.45161 10.8808
274 3VQ2 LP4 LP5 MYR DAO 0.005174 0.44145 10.9137
275 1KGI T4A 0.01177 0.40381 11.0236
276 1OMZ UD2 0.0007132 0.41869 11.2628
277 2ZX7 ZX7 0.000124 0.42612 11.2821
278 1V7R CIT 0.03656 0.42034 11.2903
279 2R7K AMZ 0.01007 0.40871 11.3573
280 2R7K ACP 0.01007 0.40871 11.3573
281 1QJC PNS 0.002642 0.40808 11.3924
282 3KPE TM3 0.00706 0.43058 11.7647
283 3FC4 EDO 0.002714 0.4081 11.7949
284 3C2O NTM 0.01145 0.40535 11.9048
285 4HIA FMN 0.02336 0.40252 11.9318
286 1KGQ SCO 0.006322 0.40834 12.0438
287 2XCG XCG 0.0007447 0.40209 12.0513
288 2IYG FMN 0.002922 0.42111 12.0968
289 3IS2 FAD 0.01536 0.40414 12.3377
290 2GN2 C5P 0.000325 0.44298 12.5731
291 1C1L GAL BGC 0.01353 0.41368 13.1387
292 4TMK T5A 0.0002514 0.47238 13.1455
293 2JBH 5GP 0.002998 0.43041 13.3333
294 3JRS A8S 0.01002 0.40377 13.9423
295 1WUB OTP 0.02865 0.40489 14.6067
296 1UU6 BGC BGC BGC BGC 0.003466 0.43147 14.7321
297 1EXB NDP 0.0005744 0.44186 14.759
298 2OFE NAG 0.02765 0.40305 14.7887
299 1YRX FMN 0.0007676 0.43404 14.876
300 2A4W BLM 0.0007743 0.46489 15.2174
301 3ZZS TRP 0.0007864 0.40819 15.3846
302 3K9W 4PS 0.01708 0.40046 15.508
303 3K9W ADE 0.01708 0.40046 15.508
304 1DZK PRZ 0.006852 0.40362 17.1975
305 2QLX RM4 0.02445 0.41078 18.5185
306 1OGX EQU 0.006234 0.40076 19.8473
307 4EKV BTN 0.0005809 0.40959 20.7547
308 1ECM TSA 0.01039 0.40779 21.1009
309 3S9K CIT 0.04 0.4176 22.0339
310 4AZP A9M 0.0102 0.40668 23.913
311 1SJW NGV 0.00198 0.41873 24.3056
312 4K30 NLG 0.01184 0.40998 24.375
313 3KJQ B94 0.00376 0.4168 26.3158
314 1XIU REA 0.001572 0.41818 33.3333
Feedback