Receptor
PDB id Resolution Class Description Source Keywords
5L94 2.25 Å EC: 1.14.14.- THE 2.25 A CRYSTAL STRUCTURE OF CYP109E1 FROM BACILLUS MEGAT COMPLEX WITH TESTOSTERONE BACILLUS MEGATERIUM (STRAIN DSM 319) BACILLUS BACTERIAL PROTEINS BINDING SITES CATALYSIS CYTO450 ENZYME SYSTEM CYTOCHROME P450 HYDROXYLATION ESCHERICHEME LIGANDS MOLECULAR STRUCTURE OXIDATION-REDUCTION OXPROTEIN PROTEIN STRUCTURE SECONDARY STEROIDS SUBSTRATE SPECIFICITY TESTOSTERONE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF STEROID BINDING AND OXIDATION B CYTOCHROME P450 CYP109E1 FROM BACILLUS MEGATERIUM. FEBS J. V. 283 4128 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM B:501;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
TES A:502;
 Valid;
 none;
 Kd = 105 uM
288.424 C19 H28 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L92 2.1 Å EC: 1.14.14.- THE 2.1 A CRYSTAL STRUCTURE OF CYP109E1 FROM BACILLUS MEGATE COMPLEX WITH CORTICOSTERONE BACILLUS MEGATERIUM (STRAIN DSM 319) BACILLUS BACTERIAL PROTEINS BINDING SITES CATALYSIS CORTICOSTERONE CYTOCHROME P-450 ENZYME SYSTEM CYTOCHROME HYDROXYLATION ESCHERICHIA COLI HEME LIGANDS MOLECULAR SOXIDATION-REDUCTION OXYGEN PROTEIN PROTEIN STRUCTURE SESTEROIDS SUBSTRATE SPECIFICITY OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF STEROID BINDING AND OXIDATION B CYTOCHROME P450 CYP109E1 FROM BACILLUS MEGATERIUM. FEBS J. V. 283 4128 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
2 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
3 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
2 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
3 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
6 4OQR Kd = 29.3 uM 2UO C23 H34 O5 CC[C@H](C)....
7 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
8 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
9 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
13 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
14 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
15 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
16 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
17 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
18 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
19 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
20 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
21 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
22 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
23 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
24 6ZI7 - QR8 C20 H36 O6 C[C@H]1C[C....
25 6ZHZ - QR8 C20 H36 O6 C[C@H]1C[C....
26 6ZI3 - DEB C21 H38 O6 CC[C@@H]1[....
27 6M4P - F4O C40 H53 N O14 Cc1c2c(c3c....
28 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
29 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
30 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
31 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
32 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
33 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
34 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
35 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
36 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
37 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
38 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
39 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
40 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
41 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
42 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
43 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
44 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
45 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
46 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
47 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
48 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
49 6TO2 Kd = 20 nM NQ8 C19 H30 O C[C@@]12CC....
50 4J6C - STR C21 H30 O2 CC(=O)[C@H....
51 4JBT - ASD C19 H26 O2 C[C@]12CCC....
52 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
53 4J6D - TES C19 H28 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TES; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 TES 1 1
2 FFA 1 1
3 3G6 0.621622 0.868421
4 STR 0.619718 0.833333
5 1CA 0.6 0.785714
6 K2B 0.5625 0.763158
7 TH2 0.555556 0.829268
8 ASD 0.542857 0.833333
9 DL4 0.541176 0.85
10 6VW 0.405063 0.971429
Similar Ligands (3D)
Ligand no: 1; Ligand: TES; Similar ligands found: 187
No: Ligand Similarity coefficient
1 DHT 1.0000
2 5SD 0.9966
3 AOM 0.9948
4 ANB 0.9945
5 AND 0.9942
6 AOX 0.9900
7 AOI 0.9887
8 NQ8 0.9794
9 ANO 0.9744
10 AON 0.9739
11 ESR 0.9671
12 BDT 0.9639
13 PLO 0.9572
14 EST 0.9542
15 J3Z 0.9506
16 R18 0.9499
17 EQU 0.9480
18 17M 0.9356
19 NDR 0.9258
20 CI2 0.9246
21 CUE 0.9225
22 ESZ 0.9190
23 ECS 0.9170
24 ESL 0.9145
25 C0R 0.9122
26 NOG 0.9110
27 CX6 0.9076
28 GEN 0.9069
29 AS4 0.9042
30 PDN 0.9030
31 17H 0.9022
32 397 0.9010
33 HCY 0.8999
34 E6Q 0.8976
35 272 0.8964
36 1DR 0.8959
37 XYP XYP 0.8938
38 4CN 0.8923
39 EES 0.8918
40 TUA 0.8917
41 DX2 0.8913
42 IXM 0.8900
43 ZK5 0.8894
44 DX7 0.8892
45 8SK 0.8884
46 9CE 0.8874
47 ESM 0.8872
48 18E 0.8860
49 SDN 0.8860
50 X2M 0.8840
51 DFL 0.8840
52 BRY 0.8838
53 M3F 0.8838
54 1V4 0.8830
55 4FC 0.8825
56 HH6 0.8823
57 1FL 0.8823
58 3WF 0.8822
59 K7H 0.8821
60 ADL 0.8820
61 PRL 0.8814
62 0UL 0.8810
63 6DQ 0.8802
64 YZ9 0.8792
65 EED 0.8791
66 L2K 0.8790
67 0FR 0.8790
68 AP6 0.8789
69 7EH 0.8782
70 1V1 0.8779
71 PIQ 0.8779
72 0NJ 0.8776
73 A73 0.8774
74 20D 0.8771
75 3F4 0.8770
76 79X 0.8770
77 TUV 0.8765
78 7G0 0.8758
79 NKI 0.8757
80 XYS XYS 0.8756
81 0DF 0.8755
82 RHN 0.8755
83 QNM 0.8754
84 DEX 0.8752
85 NRA 0.8752
86 1HP 0.8747
87 MBT 0.8744
88 NDD 0.8741
89 39Z 0.8740
90 WLH 0.8735
91 25F 0.8733
92 G2V 0.8726
93 HNT 0.8725
94 4ZF 0.8723
95 RSV 0.8721
96 789 0.8718
97 XYS XYP 0.8717
98 SZ5 0.8717
99 LFN 0.8716
100 WS6 0.8713
101 2WU 0.8713
102 5OR 0.8713
103 47X 0.8710
104 6ZE 0.8705
105 WG8 0.8704
106 6BK 0.8700
107 7G2 0.8700
108 S98 0.8695
109 5VU 0.8692
110 ZSP 0.8691
111 120 0.8690
112 AQN 0.8684
113 6QT 0.8684
114 6H2 0.8681
115 FT2 0.8681
116 VUP 0.8679
117 3WL 0.8678
118 5XL 0.8677
119 1YL 0.8675
120 LUM 0.8672
121 1V8 0.8670
122 2GQ 0.8667
123 DY9 0.8666
124 M3W 0.8665
125 F40 0.8664
126 FYR 0.8664
127 CR4 0.8661
128 1TJ 0.8660
129 D9Z 0.8659
130 30Q 0.8659
131 LI7 0.8658
132 801 0.8658
133 OA4 0.8642
134 DX8 0.8641
135 WV7 0.8640
136 OLU 0.8639
137 H4B 0.8637
138 Z21 0.8636
139 BMZ 0.8630
140 UAY 0.8629
141 5ER 0.8628
142 9KZ 0.8627
143 IQZ 0.8626
144 Q0K 0.8626
145 7FZ 0.8622
146 124 0.8622
147 WS7 0.8622
148 CHQ 0.8619
149 JF8 0.8619
150 5S9 0.8619
151 2V4 0.8618
152 ADN 0.8617
153 1EL 0.8616
154 1CE 0.8615
155 BIO 0.8613
156 1N7 0.8609
157 AZN 0.8603
158 122 0.8600
159 QUE 0.8596
160 NYJ 0.8594
161 V13 0.8593
162 JRO 0.8590
163 II4 0.8590
164 9JT 0.8590
165 VT3 0.8589
166 5AD 0.8589
167 IDZ 0.8587
168 QS4 0.8575
169 16G 0.8574
170 0LA 0.8573
171 BIH 0.8570
172 E9L 0.8568
173 1XS 0.8564
174 6JM 0.8562
175 08C 0.8561
176 TFX 0.8559
177 H2W 0.8554
178 YE6 0.8550
179 GAL FUC 0.8546
180 RDT 0.8540
181 ZTW 0.8538
182 MR4 0.8538
183 AD3 0.8536
184 135 0.8530
185 SAU 0.8518
186 2QV 0.8518
187 NPX 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5L92; Ligand: MLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5l92.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5L92; Ligand: C0R; 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: 5l92.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3A51 VDY 50
2 3A51 VDY 50
3 3A51 VDY 50
4 3A51 VDY 50
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