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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 318 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 280 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 187 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 with APoc: 224
This union binding pocket(no: 1) in the query (biounit: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6FXR AKG 1.28205
2 5LUN OGA 1.42045
3 2GSD NAD 1.77665
4 6GH3 M1P 2.05128
5 2XK9 XK9 2.17391
6 5WS9 OXL 2.28426
7 2ZYI STE 2.53807
8 2GVJ DGB 2.5641
9 4NMC FAD 2.5641
10 1OKE BOG 2.5641
11 1DRY AAG 2.77778
12 1DRY AKG 2.77778
13 5W1E PHB 2.82051
14 6F5W KG1 2.98103
15 3SCH TB6 3.0303
16 4D06 NAR 3.18021
17 3ZGJ RMN 3.2345
18 1ZHX HC3 3.33333
19 3O2K DST 3.33333
20 4YZC STU 3.33333
21 4LCQ URQ 3.33333
22 3WV6 GAL GLC 3.37838
23 3WV6 GAL BGC 3.37838
24 3E8N ATP 3.51906
25 3E8N VRA 3.51906
26 5AAV GW5 3.57143
27 2QE4 JJ3 3.62903
28 5GM5 CBI 3.63636
29 2FLI DX5 3.63636
30 2IUW AKG 3.78151
31 1ERB ETR 3.82514
32 1VA6 P2S 3.84615
33 1VA6 ADP 3.84615
34 2X34 UQ8 3.8674
35 2X32 OTP 3.91061
36 4YLZ LAT NAG GAL 3.92157
37 5I0U DCY 4
38 2RFY CBI 4.06091
39 2RG0 CBI 4.06091
40 3NNF AKG 4.06977
41 5DZT AMP 4.10256
42 4D52 GIV 4.12698
43 5V3D FCN 4.13793
44 5KEW 6SB 4.16667
45 6MPT C30 4.1958
46 5GLT BGC GAL NAG GAL 4.22535
47 2FVK DUC 4.31472
48 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 4.34783
49 1OLM VTQ 4.35897
50 1O6U PLM 4.35897
51 3WUC GLC GAL 4.37956
52 6BYM HC3 4.4335
53 3K4Z CBI 4.49827
54 5MDH MAK 4.5045
55 1GQG DCD 4.57143
56 2G50 PYR 4.61538
57 5ML3 DL3 4.69799
58 5EOB 5QQ 4.70219
59 1GP6 QUE 4.77528
60 1GP6 DH2 4.77528
61 1GP6 SIN 4.77528
62 1SDW IYT 4.77707
63 5ZMY TAR 4.77707
64 6BFH KAN 5.05618
65 5JWP AKG 5.11364
66 2Y0I AKG 5.11364
67 3LVW GSH 5.12821
68 3AVR OGA 5.12821
69 1UNB AKG 5.14469
70 1UNB PN1 5.14469
71 5T7I LAT NAG GAL 5.16129
72 1T27 PCW 5.16605
73 2YG2 S1P 5.23256
74 2YG2 FLC 5.23256
75 4NB5 2JT 5.26316
76 3H9A PPY 5.34979
77 3H7J PPY 5.34979
78 1D6H COA 5.42636
79 5N87 N66 5.43131
80 1ODM ASV 5.43807
81 4CNO 9PY 5.55556
82 4QYS PLP SEP 5.58376
83 5IXH OTP 5.59006
84 3WG3 A2G GAL NAG FUC 5.61798
85 5KD6 LBU 5.64103
86 5KD6 6C7 5.64103
87 3RGA LSB 5.65371
88 5A67 3PO 5.66038
89 3A76 SPD 5.68182
90 2WNF CG3 A2G GAL 5.7047
91 2HZQ STR 5.74713
92 2ABS ACP 6.00522
93 4B1L FRU 6.06061
94 1ELI PYC 6.15385
95 4WVW SLT 6.25
96 5O9W AKG 6.26703
97 4OCT AKG 6.30631
98 4P42 PEE 6.34518
99 1Y52 BTN 6.34921
100 2VEG PMM 6.36943
101 3QRC SCR 6.36943
102 4MA6 28E 6.36943
103 4ETZ C2E 6.39731
104 4BCS BTN 6.4
105 4U03 TLL 6.41026
106 4U03 GTP 6.41026
107 4RYV ZEA 6.45161
108 5IXG OTP 6.50888
109 1LT3 GAL BGC 6.79612
110 1LTT GAL BGC 6.79612
111 4OMJ 2TX 6.83453
112 5ZM4 AKG 6.86275
113 5ZM4 9FU 6.86275
114 5DRB 5FJ 6.87285
115 4RFR RHN 6.89655
116 3PG7 PTY 7.03125
117 5FYR INS 7.04698
118 3RWP ABQ 7.07396
119 1ZB6 GST 7.16612
120 1ZB6 DIN 7.16612
121 1EWF PC1 7.17949
122 5NLD LBT 7.19424
123 4JH6 FCN 7.24638
124 2R0H CTO 7.31707
125 3W21 AKG 7.32601
126 2XMY CDK 7.38255
127 3FSM 2NC 7.38916
128 3KA2 2NC 7.38916
129 2A1L PCW 7.40741
130 2ET1 GLV 7.46269
131 4Y9T PA1 7.51445
132 2P7Q GG6 7.5188
133 4YZ5 SLT 7.61421
134 2Q0D ATP 7.64873
135 1OS7 AKG 7.77385
136 5TBM 79A 7.82609
137 6A63 LAT 7.97101
138 1Y7P RIP 8.07175
139 4XDA RIB 8.09062
140 6CAY ERG 8.28402
141 4RW3 IPD 8.60927
142 4WN5 MVC 8.69565
143 2YJ0 420 8.69565
144 6F97 FAD 8.71795
145 4J25 OGA 8.73362
146 3PFG SAM 8.74525
147 3PFG TLO 8.74525
148 3GM5 CIT 8.80503
149 3B1Q NOS 8.89571
150 3HQP OXL 8.97436
151 4F7E 0SH 9.18367
152 4R3U 3HC 9.23077
153 4R3U 3KK 9.23077
154 1ULE GLA GAL NAG 9.33333
155 2OVD DAO 9.34066
156 5A5W GUO 9.48617
157 1PVN MZP 9.57447
158 3CF6 SP1 9.58084
159 4LED XXR 9.70149
160 1A78 TDG 9.70149
161 4Y24 TD2 9.74026
162 4MPO AMP 9.80392
163 1QIN GIP 9.83607
164 5I8T LAC 10.0559
165 4MNS 2AX 10.0629
166 2E3N 6CM 10.1961
167 3E2M E2M 10.2703
168 5B09 4MX 10.5769
169 4YRD 3IT 10.585
170 3VQ2 LP4 LP5 MYR DAO 10.9137
171 1KGI T4A 11.0236
172 3OYW TDG 11.194
173 5T9C G3P 11.194
174 6FOF LAT 11.2245
175 3STK PLM 11.3636
176 5H9P TD2 11.3924
177 1Y0G 8PP 11.5183
178 2BOS GLA GAL 11.7647
179 3IS2 FAD 12.3377
180 5TPV TYD 12.4183
181 3T50 FMN 12.5
182 1Y9Q MED 12.5
183 2CM4 RCL 12.6667
184 3D72 FAD 12.7517
185 5JSP DQY 12.9353
186 2YMZ LAT 13.0769
187 1C1L GAL BGC 13.1387
188 2E56 MYR 13.1944
189 1QY1 PRZ 13.2184
190 4OJ8 AKG 13.6519
191 3JRS A8S 13.9423
192 2Z6C FMN 13.9535
193 6GNO XDI 14.0741
194 1NWW HPN 14.094
195 1I82 BGC BGC 14.2857
196 3KDJ A8S 14.3564
197 1WUB OTP 14.6067
198 2EB5 OXL 14.6067
199 1NX4 AKG 14.652
200 1N9L FMN 14.6789
201 1UU6 BGC BGC BGC BGC 14.7321
202 3KO0 TFP 14.8515
203 1NGP NPA 14.8837
204 5D48 L96 15.1316
205 5JO1 6LM 15.1351
206 3RUG DB6 15.1515
207 3E85 BSU 15.1899
208 2A4W BLM 15.2174
209 2GJ5 VD3 15.4321
210 1NKI PPF 15.5556
211 4R38 RBF 15.7143
212 1DZK PRZ 17.1975
213 5HA0 LTD 17.3077
214 4OGQ 7PH 17.6471
215 3ZXE PGZ 18.0451
216 2I5F 5IP 18.3486
217 1OGX EQU 19.8473
218 3MTX PGT 20.5298
219 4AZP A9M 23.913
220 3VV1 GAL FUC 25
221 2Z77 HE7 27.3381
222 5SVV FMN 27.7372
223 4XIZ LPP 34.2857
224 1KJ1 MAN 38.5321
Pocket No.: 2; Query (leader) PDB : 4QDF; Ligand: 30Q; 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: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QDF; Ligand: 30Q; 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: 4qdf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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