-->
Receptor
PDB id Resolution Class Description Source Keywords
4QDC 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF 3-KETOSTEROID-9-ALPHA-HYDROXYLASE 5 (KS R. RHODOCHROUS IN COMPLEX WITH FE2/S2 (INORGANIC) CLUSTER RHODOCOCCUS RHODOCHROUS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE
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
GOL A:405;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ASD A:404;
Valid;
none;
submit data
286.409 C19 H26 O2 C[C@]...
FE A:402;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
FES A:401;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
SO4 A:403;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
PG4 A:406;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QDC 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF 3-KETOSTEROID-9-ALPHA-HYDROXYLASE 5 (KS R. RHODOCHROUS IN COMPLEX WITH FE2/S2 (INORGANIC) CLUSTER RHODOCOCCUS RHODOCHROUS MIXED FUNCTION OXYGENASES OXIDOREDUCTASE
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 318 families.
1 4QDC - ASD C19 H26 O2 C[C@]12CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QCK - ASD C19 H26 O2 C[C@]12CCC....
2 4QDC - ASD C19 H26 O2 C[C@]12CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QCK - ASD C19 H26 O2 C[C@]12CCC....
2 4QDC - ASD C19 H26 O2 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASD; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ASD 1 1
2 TES 0.542857 0.833333
3 FFA 0.542857 0.833333
4 STR 0.520548 1
5 ANB 0.507042 1
6 3G6 0.487179 0.861111
7 1CA 0.487179 0.775
8 K2B 0.457831 0.852941
9 TH2 0.452381 0.775
10 DL4 0.426966 0.794872
11 AND 0.413333 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QDC; Ligand: ASD; Similar sites found with APoc: 268
This union binding pocket(no: 1) in the query (biounit: 4qdc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 6FXR AKG 1.28205
3 6E08 NAP 1.28205
4 5LUN OGA 1.42045
5 5YU3 NAD 1.45349
6 5YU3 PRO 1.45349
7 4RF7 ARG 1.53846
8 1YKD CMP 1.53846
9 4FFG 0U8 1.53846
10 1I82 BGC BGC 1.5873
11 1DMY AZM 1.6129
12 3OUM TOF 1.72414
13 4ZSI 4R1 1.75439
14 3ZXR IQ1 1.79487
15 3ZXR P3S 1.79487
16 2VFT SOR 1.79487
17 4JD3 PLM 1.983
18 4JD3 COA 1.983
19 2ZJ1 NAD 2.05128
20 2ZJ1 ARJ 2.05128
21 1Y79 GLY ASP 2.05128
22 1OJK GLC BGC 2.05128
23 1OJJ GLC GAL 2.05128
24 5VC5 96M 2.07612
25 3ZGJ RMN 2.15633
26 5JWP AKG 2.27273
27 2WA4 069 2.29226
28 1H2K OGA 2.29226
29 1H2M OGA 2.29226
30 4LIT AKG 2.30769
31 5Y4K AKR 2.30769
32 2RG0 CTT 2.30769
33 4O1P ANP 2.30769
34 5WO4 B7V 2.31788
35 3K4Z CBI 2.42215
36 5UWA 8ND 2.46305
37 3P7I P7I 2.49221
38 1SDW IYT 2.54777
39 5N87 N66 2.55591
40 2OVW CBI 2.5641
41 3GNI ATP 2.6393
42 3E8N VRA 2.6393
43 3E8N ATP 2.6393
44 3JU6 ANP 2.7027
45 2Y5S 78H 2.72109
46 4NPL AKG 2.8
47 5W0N UPU 2.82051
48 4UMA GZ3 2.849
49 2YG2 S1P 2.90698
50 2YG2 FLC 2.90698
51 6F5W KG1 2.98103
52 2ET1 GLV 2.98507
53 3JQ3 ADP 3.00546
54 3HAV ATP 3.01003
55 5HCY 60D 3.02115
56 3SCH TB6 3.0303
57 2QF7 AGS 3.07692
58 5HA0 LTD 3.20513
59 3Q60 ATP 3.2345
60 3AGC RCC 3.26087
61 5ZM4 9FU 3.26797
62 5ZM4 AKG 3.26797
63 1VJY 460 3.30033
64 5LXB 7A9 3.30579
65 4YZC STU 3.33333
66 3O2K DST 3.33333
67 1ZHX HC3 3.33333
68 4CJN QNZ 3.33333
69 5A7V MAN 3.35052
70 5EZU MYR 3.37079
71 3WV6 GAL BGC 3.37838
72 2YAK OSV 3.50877
73 4UWJ MYA 3.58974
74 4UWJ 7L5 3.58974
75 2OBD PCW 3.58974
76 2OBD 2OB 3.58974
77 4J7Q B7N 3.6036
78 3EW2 BTN 3.7037
79 2F2T 5IQ 3.72671
80 1Z6K OAA 3.75427
81 5ANU 58T 3.79747
82 4I9A NCN 3.81944
83 2OVD DAO 3.84615
84 3EQO LGC 3.84615
85 2X34 UQ8 3.8674
86 4PSB GA3 3.87097
87 5I8T LAC 3.91061
88 2X32 OTP 3.91061
89 4YLZ LAT NAG GAL 3.92157
90 3WG3 A2G GAL NAG FUC 3.93258
91 5LDQ NAP 3.9548
92 4I94 ANP 4
93 4K55 H6P 4.03226
94 6F9G PUT 4.04984
95 3NNF AKG 4.06977
96 4WOE ADP 4.10256
97 5X7Q GLC GLC GLC GLC 4.10256
98 4D4U FUC GAL NAG 4.12698
99 4GCZ FMN 4.15584
100 5KEW 6SB 4.16667
101 2YNE NHW 4.16667
102 2YNE YNE 4.16667
103 4WUP 3UF 4.23077
104 2R0H CTO 4.26829
105 4XIZ LPP 4.28571
106 2BOY BHO 4.33071
107 5UIU 8CG 4.33437
108 2YJ0 420 4.34783
109 1ZOA 140 4.35897
110 1OLM VTQ 4.35897
111 4CNO 9PY 4.36508
112 1WW5 SGA BGC 4.375
113 3WUC GLC GAL 4.37956
114 2QX0 PH2 4.40252
115 5FPX GLY SER SER HIS HIS HIS HIS HIS 4.42478
116 6BYM HC3 4.4335
117 1UNB PN1 4.50161
118 1UNB AKG 4.50161
119 3W68 VIV 4.51128
120 5Y79 3PG 4.55927
121 1GQG DCD 4.57143
122 3KP6 SAL 4.63576
123 5AVF TAU 4.66926
124 5ML3 DL3 4.69799
125 5BVE 4VG 4.70914
126 3LXN MI1 4.71698
127 4ZU4 4TG 4.72973
128 1OF8 PEP 4.86486
129 3H7J PPY 4.93827
130 5VX9 FUC GAL NAG GAL BGC 4.96894
131 2VQ5 HBA 4.97512
132 5JSP DQY 4.97512
133 3N0Y APC 5.02793
134 4JGP PYR 5.06912
135 3NV3 GAL NAG MAN 5.07246
136 5JO1 6LM 5.07463
137 1C1L GAL BGC 5.10949
138 3LVW GSH 5.12821
139 3FPF MTA 5.12821
140 3FPF TNA 5.12821
141 3B00 16A 5.14706
142 5T7I LAT NAG GAL 5.16129
143 1IS3 LAT 5.18518
144 1VYF OLA 5.18518
145 5TBM 79A 5.21739
146 4Z28 BTN 5.22388
147 3MPB FRU 5.28455
148 4IAW LIZ 5.31915
149 3D72 FAD 5.36913
150 1D6H COA 5.42636
151 5IXH OTP 5.59006
152 1WUB OTP 5.61798
153 5KD6 6C7 5.64103
154 5KD6 LBU 5.64103
155 3RGA LSB 5.65371
156 3VHH VHH 5.69106
157 1UU6 BGC BGC BGC BGC 5.80357
158 3IS2 FAD 5.84416
159 4BG4 ADP 5.89888
160 4RFR RHN 5.91133
161 1A78 TDG 5.97015
162 3OYW TDG 5.97015
163 1W6P NDG GAL 5.97015
164 1SLT NDG GAL 5.97015
165 6HDT BTN 6.01504
166 1MDC PLM 6.06061
167 4B1L FRU 6.06061
168 1M15 ADP 6.16247
169 1M15 ARG 6.16247
170 6GG9 FMN 6.17284
171 4MP8 MLI 6.19469
172 4MP8 NAD 6.19469
173 3VQ2 LP4 LP5 MYR DAO 6.25
174 5O9W AKG 6.26703
175 4PTN GXV 6.41399
176 4RYV ZEA 6.45161
177 5IXG OTP 6.50888
178 2UW1 GVM 6.50888
179 2Y88 2ER 6.55738
180 2BS5 BGC GAL FUC 6.66667
181 4OMJ 2TX 6.83453
182 5DRB 5FJ 6.87285
183 3GM5 CIT 6.91824
184 4KYS VIB 6.92308
185 4GGZ BTN 6.95652
186 3BRN SRO 7.00637
187 1ZB6 DIN 7.16612
188 2WTN FER 7.17131
189 6CDG PRO GLY LEU TRP LYS SER 7.18563
190 5NLD LBT 7.19424
191 2FTB OLA 7.2
192 1NMK SFM 7.27273
193 1VRP ADP 7.34908
194 2A1L PCW 7.40741
195 2GJ5 VD3 7.40741
196 2I74 MAN MAN MAN MAN 7.40741
197 1XRO LEU 7.50853
198 2P7Q GG6 7.5188
199 4WN5 MVC 7.82609
200 4ZVC BEZ 7.93651
201 6A63 LAT 7.97101
202 1OGZ EQU 8
203 3HUJ AGH 8.08081
204 4XDA RIB 8.09062
205 3RE4 TO1 8.13953
206 1U6R ADP 8.1579
207 4F7E 0SH 8.16327
208 5FQK 6NT 8.20513
209 6CAY ERG 8.28402
210 4J36 1HR 8.46154
211 5XVG 8FX 8.53242
212 3I8T LBT 8.53659
213 1QFT HSM 8.57143
214 2AGC DAO 8.64198
215 5UPK ANP 8.64865
216 5AEW BNL 8.71795
217 3PFG SAM 8.74525
218 3PFG TLO 8.74525
219 3RUG DB6 9.09091
220 3G08 FEE 9.09091
221 2HFN FMN 9.15033
222 6FOF LAT 9.18367
223 4OAV ACP 9.23077
224 4LA7 A1O 9.32642
225 1ULE GLA GAL NAG 9.33333
226 1U0A BGC BGC BGC BGC 9.34579
227 5JNN 6LM 9.47368
228 4BJ8 BTN 9.52381
229 2TPS TPS 9.69163
230 5VZ0 ADP 9.74359
231 1QIN GIP 9.83607
232 5K21 6QF 9.92908
233 4MNS 2AX 10.0629
234 1GT4 UNA 10.0629
235 1S5O 152 10.7692
236 1I06 TZL 11.1111
237 3SAO NKN 11.25
238 5NFB 8VT 11.3636
239 3STK PLM 11.3636
240 1QY1 PRZ 11.4943
241 5TPU TYD 11.5108
242 1Y0G 8PP 11.5183
243 2YKL NLD 11.5741
244 5LX9 OLB 11.6197
245 3KFF ZBT 11.7284
246 3KFF XBT 11.7284
247 2BOS GLA GAL GLC 11.7647
248 2BOS GLA GAL 11.7647
249 1Y9Q MED 11.9792
250 5TPV TYD 12.4183
251 2CM4 RCL 12.6667
252 4M1U A2G MBG 12.8571
253 2YMZ LAT 13.0769
254 3WUD GLC GAL 13.2353
255 4WVO 3UZ 13.2597
256 3JRS A8S 13.9423
257 3KDJ A8S 14.3564
258 1N9L FMN 14.6789
259 3E85 BSU 15.1899
260 1SQK LAR 17.2414
261 3ZXE PGZ 18.0451
262 4DS8 A8S 18.1818
263 1OGX EQU 19.084
264 3OJI PYV 20.1058
265 4CPH LH4 20.3008
266 3MTX PGT 20.5298
267 4C2V YJA 22.7273
268 3VV1 GAL FUC 25
Pocket No.: 2; Query (leader) PDB : 4QDC; Ligand: ASD; 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: 4qdc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QDC; Ligand: ASD; 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: 4qdc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback