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Receptor
PDB id Resolution Class Description Source Keywords
4QCK 2.46 Å EC: 1.14.13.142 CRYSTAL STRUCTURE OF 3-KETOSTEROID-9-ALPHA-HYDROXYLASE (KSHA TUBERCULOSIS IN COMPLEX WITH 4-ANDROSTENE-3,17-DIONE MYCOBACTERIUM TUBERCULOSIS 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
PO4 A:403;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
FE A:401;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
ASD A:404;
Valid;
none;
submit data
286.409 C19 H26 O2 C[C@]...
FES A:402;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QCK 2.46 Å EC: 1.14.13.142 CRYSTAL STRUCTURE OF 3-KETOSTEROID-9-ALPHA-HYDROXYLASE (KSHA TUBERCULOSIS IN COMPLEX WITH 4-ANDROSTENE-3,17-DIONE MYCOBACTERIUM TUBERCULOSIS 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 1 families.
1 4QCK - 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 : 4QCK; Ligand: ASD; Similar sites found with APoc: 294
This union binding pocket(no: 1) in the query (biounit: 4qck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3LOO B4P 1.36986
2 5TA6 79D 1.39665
3 2I6A 5I5 1.44928
4 1ZHX HC3 1.5544
5 4OOE FOM 1.5544
6 4J36 FAD 1.5544
7 1E4I NFG 1.5544
8 4LY9 S6P 1.5544
9 4LY9 1YY 1.5544
10 3B99 U51 1.5544
11 2YNE YNE 1.5625
12 2YNE NHW 1.5625
13 4N14 WR7 1.59236
14 6MPT C30 1.74825
15 1E8G FAD 1.81347
16 4FFG LBS 1.81347
17 1E8G FCR 1.81347
18 5OES ADP 1.81347
19 2XXP DSL 1.81347
20 4NW6 2NS 1.85759
21 2R5V HHH 1.96078
22 1GQG DCD 2
23 2CFC KPC 2
24 5LIA 6XN 2.07254
25 2FVK DUC 2.07254
26 6GN6 MAL 2.07254
27 1SDW IYT 2.2293
28 3P7N FMN 2.32558
29 6AMI TRP 2.33161
30 1QF5 GDP 2.33161
31 1QF5 RPL 2.33161
32 5XFV FMN 2.39521
33 2RDQ AKG 2.43056
34 4M26 AKG 2.47253
35 1OS7 AKG 2.4735
36 5N87 N66 2.55591
37 1Q9I FAD 2.59067
38 1Q9I TEO 2.59067
39 2A1L PCW 2.59259
40 1I9Z 2IP 2.59366
41 5ZM4 9FU 2.61438
42 1Y0G 8PP 2.6178
43 5A5W GUO 2.7668
44 4I9A NCN 2.77778
45 1UMZ BGC BGC XYS BGC XYS GAL 2.8777
46 1UNB PN1 2.89389
47 1UNB AKG 2.89389
48 5DQ8 FLF 2.91667
49 4XF6 LIP 2.9304
50 4XF6 INS 2.9304
51 4XF6 ADP 2.9304
52 1ZB6 GST 2.9316
53 1ZB6 DIN 2.9316
54 5AAV GW5 3.1746
55 5C3R HMU 3.207
56 5C3R AKG 3.207
57 6EOZ AKG 3.24675
58 6EOZ 58K 3.24675
59 3IS2 FAD 3.24675
60 2X34 UQ8 3.31492
61 5FS0 5JC 3.31754
62 2X32 OTP 3.35196
63 3D72 FAD 3.3557
64 4OPC PGT 3.36788
65 4OPC FDA 3.36788
66 6FXR AKG 3.36788
67 4KYS VIB 3.36788
68 4WUJ FMN 3.40136
69 5UWA 8ND 3.44828
70 2YG2 FLC 3.48837
71 2YG2 S1P 3.48837
72 3CH6 311 3.4965
73 3CH6 NAP 3.4965
74 2YAK OSV 3.50877
75 4OCT AKG 3.6036
76 2A4W BLM 3.62319
77 5DZT AMP 3.62694
78 1YKD CMP 3.62694
79 1SQI 869 3.62694
80 5B4B LP5 3.62903
81 5IVE 6E8 3.63636
82 3WUD GLC GAL 3.67647
83 2P7Q GG6 3.7594
84 5EOB 5QQ 3.76176
85 4MA6 28E 3.82166
86 5HA0 LTD 3.84615
87 4PSB GA3 3.87097
88 5G3U ITW 3.88601
89 4UOZ GLA 3.88601
90 2H7C COA 3.88601
91 3PUR 2HG 3.88601
92 4GCZ FMN 3.8961
93 5KBE IPH 3.93013
94 1BGQ RDC 4
95 4TWL ASC 4.06504
96 4ZSI 4R1 4.09357
97 3VQ2 LP4 LP5 MYR DAO 4.16667
98 5GLT BGC GAL NAG GAL 4.22535
99 2WA4 069 4.29799
100 2Z77 HE7 4.31655
101 3E2M E2M 4.32432
102 4B7P 9UN 4.34783
103 4JH6 FCN 4.34783
104 3WUC GLC GAL 4.37956
105 2OVD DAO 4.3956
106 1TFZ 869 4.40415
107 1OH2 SUC 4.40415
108 1A0T SUC 4.40415
109 3VRV YSD 4.42804
110 1IS3 LAT 4.44444
111 2VQ5 HBA 4.47761
112 1Y7P RIP 4.4843
113 5ECP ATP 4.4843
114 4Y24 TD2 4.54545
115 3ZGJ RMN 4.58221
116 3BXO UPP 4.60251
117 1ULE GLA GAL NAG 4.66667
118 5TFZ 7BC 4.66667
119 3AGC RCC 4.71014
120 4CNO 9PY 4.7619
121 5ZMY TAR 4.77707
122 1NGP NPA 4.95496
123 2XK9 XK9 4.96894
124 3SAO NKN 5
125 5GM5 CBI 5
126 3FW4 CAQ 5.05618
127 5HV0 AKG 5.06912
128 5YBN AKG 5.09554
129 3OKI OKI 5.15021
130 4RYV ZEA 5.16129
131 1OLM VTQ 5.18135
132 1ELI PYC 5.18135
133 6GNO XDI 5.18518
134 3OYW TDG 5.22388
135 4MPO AMP 5.22876
136 4EE7 PIS 5.26316
137 3PFG TLO 5.32319
138 3PFG SAM 5.32319
139 1UU6 BGC BGC BGC BGC 5.35714
140 6GH3 M1P 5.44041
141 5XQL C2E 5.49828
142 5YSQ INS 5.59441
143 2EB5 OXL 5.61798
144 3VPB ADP 5.67376
145 3HAV ATP 5.68562
146 1DZK PRZ 5.73248
147 2YJ0 420 5.7971
148 5H9Q TD2 5.80645
149 5TPV TYD 5.88235
150 6D6L FY4 5.88235
151 3O2K DST 5.95855
152 5LRT ADP 5.95855
153 3MTX PGT 5.96026
154 5Y72 DST 5.97015
155 2WKQ FMN 6.0241
156 4EES FMN 6.08696
157 2R0H CTO 6.09756
158 3B1Q NOS 6.13497
159 4ZXA H8N 6.19469
160 5IXH OTP 6.21118
161 2E56 MYR 6.25
162 3VV1 GAL FUC 6.25
163 1I7A PHE 6.30631
164 4R3U 3HC 6.32911
165 4R3U 3KK 6.32911
166 5KEW 6SB 6.38298
167 5K21 6QF 6.38298
168 1EWF PC1 6.47668
169 1V97 FAD 6.47668
170 4P7X YCP 6.50685
171 4P7X AKG 6.50685
172 4AZP A9M 6.52174
173 5SVV FMN 6.56934
174 1ODM ASV 6.64653
175 5ML3 DL3 6.71141
176 2XMY CDK 6.71141
177 1VA6 P2S 6.73575
178 1VA6 ADP 6.73575
179 4UCF GLA 6.73575
180 3WG3 A2G GAL NAG FUC 6.74157
181 3ZXE PGZ 6.76692
182 1W2D 4IP 6.79245
183 4OMJ 2TX 6.83453
184 4RFR RHN 6.89655
185 2D6M LBT 6.91824
186 3GM5 CIT 6.91824
187 5JSP DQY 6.96517
188 2Z6C FMN 6.97674
189 4D4U FUC NDG GAL FUC 6.98413
190 4D52 GXL 6.98413
191 4D52 GIV 6.98413
192 4D4U FUC GAL 6.98413
193 1Z03 OCH 6.99482
194 3OVR 5SP 7.01754
195 3SCH TB6 7.07071
196 1ZZ7 S0H 7.07071
197 1KGI T4A 7.08661
198 3WV6 GAL BGC 7.09459
199 3WV6 GAL GLC 7.09459
200 5LUN OGA 7.10227
201 1I7E IBS 7.16981
202 3NV3 GAL NAG MAN 7.24638
203 4YZC STU 7.25389
204 5KD6 6C7 7.25389
205 5KD6 LBU 7.25389
206 3BL7 DD1 7.30897
207 5XEG AKG 7.35931
208 3PG7 PTY 7.42188
209 3E85 BSU 7.59494
210 1UYY BGC BGC 7.63359
211 4WVW SLT 7.63889
212 3AJH BL3 7.66129
213 5AE9 OKO 7.77202
214 1SWG BTN 7.8125
215 4R38 RBF 7.85714
216 5C5T AKG 7.89474
217 2AZ3 CDP 7.92683
218 1LC8 33P 7.96703
219 1NKI PPF 8.14815
220 6GBV FMN 8.21918
221 1WUB OTP 8.42697
222 4NAO AKG 8.58896
223 3T50 FMN 8.59375
224 6GG9 FMN 8.64198
225 1NWW HPN 8.72483
226 5DKK FMN 8.96552
227 4BPZ GLC BGC BGC 8.98438
228 5FYR INS 9.0604
229 5HCY 60D 9.06344
230 3G08 FEE 9.09091
231 3RUG DB6 9.09091
232 3STK PLM 9.09091
233 3I8T LBT 9.14634
234 3RGA LSB 9.18728
235 2Z6D FMN 9.23077
236 2GVJ DGB 9.32642
237 2CM4 RCL 9.33333
238 5K2M ADP 9.43396
239 3Q8G PEE 9.6875
240 1OGX EQU 9.92366
241 4F7E 0SH 10.2041
242 3L9R L9R 10.2041
243 5I0U DCY 10.5
244 5L6G XYP 10.6218
245 5N0L ILE 10.6918
246 6FOF LAT 10.7143
247 1QIN GIP 10.929
248 4WO4 JLS 11
249 1T27 PCW 11.0701
250 5WL1 CUY 11.1111
251 5WL1 D3D 11.1111
252 1A78 TDG 11.194
253 2PR5 FMN 11.3636
254 1NAA 6FA 11.399
255 1NAA ABL 11.399
256 3E8N VRA 11.4369
257 3E8N ATP 11.4369
258 5NLD LBT 11.5108
259 2QL9 CIT 11.5607
260 5CLO NS8 11.8644
261 5NFB 8VT 11.9318
262 4HIA FMN 11.9318
263 5DRB 5FJ 12.0275
264 5A3T MMK 12.1762
265 5FPX GLY SER SER HIS HIS HIS HIS HIS 12.3894
266 4XCB HY0 12.6437
267 4XCB AKG 12.6437
268 5H9P TD2 13.2911
269 2AGC DAO 13.5802
270 1C1L GAL BGC 13.8686
271 4M1U A2G MBG 14.2857
272 4XIZ LPP 14.2857
273 2FLI DX5 14.5455
274 2ZHL NAG GAL GAL NAG 14.8649
275 5DJU FMN 15.1724
276 5DJT FMN 15.1724
277 5EFW FMN 15.1724
278 5T7I LAT NAG GAL 15.4839
279 4QM9 CYS 15.6069
280 5TBM 79A 15.6522
281 4MNS 2AX 15.7233
282 2V0U FMN 15.7534
283 1N9L FMN 16.5138
284 1EWJ BLM 16.6667
285 2NNQ T4B 16.7939
286 1LTT GAL BGC 17.4757
287 5JNN 6LM 18.9474
288 2HZQ STR 20.1149
289 5B09 4MX 20.1923
290 3OJI PYV 21.6931
291 3K4Z CBI 24.9135
292 2GJ5 VD3 25.3086
293 1QY1 PRZ 34.4828
294 4C2V YJA 36.3636
Pocket No.: 2; Query (leader) PDB : 4QCK; 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: 4qck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QCK; 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: 4qck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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