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Receptor
PDB id Resolution Class Description Source Keywords
5L92 2.1 Å NON-ENZYME: OTHER 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
C0R A:502;
Valid;
none;
Kd = 91 uM
346.461 C21 H30 O4 C[C@]...
MLA A:503;
Valid;
none;
submit data
104.061 C3 H4 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5L92 2.1 Å NON-ENZYME: OTHER 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 1443 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 1205 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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5L1T Kd = 115 uM 7PF C15 H18 O5 CC1(C[C@H]....
2 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
3 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
4 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
5 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
6 1EUP - ASD C19 H26 O2 C[C@]12CCC....
7 1EGY - 9AP C14 H11 N c1ccc2c(c1....
8 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
9 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C0R; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 C0R 1 1
2 AS4 0.647059 0.97619
3 1CA 0.552941 0.952381
4 HCY 0.551724 0.933333
5 STR 0.411111 0.738095
Ligand no: 2; Ligand: MLA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 3OH 0.533333 0.619048
4 SIN 0.5 0.722222
5 98J 0.428571 0.608696
6 GUA 0.411765 0.65
7 0L1 0.411765 0.619048
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: 76
This union binding pocket(no: 1) in the query (biounit: 5l92.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4XDY HIO 1.77515
3 4WGF HX2 1.95122
4 4F4S EFO 2.63158
5 4TV1 36M 2.78884
6 5GSN MMZ 2.92683
7 2HHP FLC 2.92683
8 1XX4 BAM 3.06513
9 4O4Z N2O 3.24675
10 5YW5 ADE 3.35196
11 2HFU MEV 3.91566
12 4DDY DN6 4.18251
13 4URX FK1 4.32432
14 1MID LAP 4.3956
15 1N8V BDD 4.46429
16 1V8B ADN 4.63415
17 4V1F BQ1 4.65116
18 6BVK EAV 4.79042
19 6BVM EBV 4.79042
20 6BVJ EAS 4.79042
21 6BVL EBY 4.79042
22 6BVI EC4 4.79042
23 6D5H FV7 4.79042
24 6D56 FVM 4.79042
25 3RMK BML 5.85366
26 2X1L MET 6.09756
27 6CB2 OLC 6.48464
28 5V49 MET 6.58537
29 4MGA 27L 6.66667
30 2CI5 HCS 6.69014
31 4MRP GSH 7.31707
32 1Q7E MET 7.80488
33 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 7.89474
34 2HZL PYR 7.94521
35 3O2K QRP 8.53659
36 4OGQ 1O2 9.49721
37 5UC9 MYR 9.73451
38 5LWY OLB 10.084
39 6M7X JD7 10.2439
40 1T0S BML 12.7907
41 1MT1 AG2 13.4615
42 6AR9 3L4 13.9024
43 1RV1 IMZ 14.1176
44 5Y02 MXN 14.9533
45 3V1S 0LH 15.8385
46 2NNJ 225 16.1765
47 3MDV CL6 20.4878
48 2HI4 BHF 22.9268
49 4RQL SNE 23.4146
50 2FDW D3G 25.8537
51 6CR2 LFV 26.5854
52 4NKW PLO 29.7561
53 2VE3 REA 34.3902
54 5Z84 CHD 35.7143
55 1ZOA 140 36.3415
56 1RE9 DSO 37.8049
57 4JX1 CAM 38.0488
58 4JX1 CAH 38.0488
59 4J6C STR 38.0488
60 1UO5 PIH 38.2353
61 1XQD DND 38.4615
62 2D09 FLV 38.8206
63 6F8A HIS 40.5
64 3WEC AUI 41.9512
65 2WH8 II2 44.878
66 1Q5D EPB 45.3659
67 4L77 CNL 46.9849
68 5FOI MY8 47.0588
69 2X5W K2B 47.0732
70 2Z3U CRR 47.5294
71 2WM4 VGJ 47.561
72 2XFH CL6 47.561
73 2YOO K2B 47.6658
74 3WVS RRM 47.8803
75 1Z8O DEB 49.505
76 4UBS DIF 49.8728
77 3A51 VDY 50
Pocket No.: 2; Query (leader) PDB : 5L92; Ligand: C0R; Similar sites found with APoc: 99
This union binding pocket(no: 2) in the query (biounit: 5l92.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4XDY HIO 1.77515
3 1A05 IPM 1.95531
4 2XHK AKG 2.25225
5 5NM7 GLY 2.25564
6 2BO4 FLC 2.51889
7 4F4S EFO 2.63158
8 4TV1 36M 2.78884
9 3UU7 2OH 2.78884
10 5GSN MMZ 2.92683
11 2HHP FLC 2.92683
12 2VQ5 HBA 2.98507
13 4PSR FUL 3.17073
14 4O4Z N2O 3.24675
15 3LA3 2FT 3.29218
16 3KP6 SAL 3.31126
17 5YW5 ADE 3.35196
18 4K10 NI9 3.59116
19 2WR1 NAG 3.65854
20 2W9S TOP 3.72671
21 4DDY DN6 4.18251
22 1YRO UDP 4.1958
23 4RW3 PLM 4.30464
24 1MID LAP 4.3956
25 1N8V BDD 4.46429
26 3ZJQ NCA 4.61538
27 1V8B ADN 4.63415
28 3CEV ARG 4.68227
29 2B3B GLC 4.75
30 6BVK EAV 4.79042
31 6BVM EBV 4.79042
32 6BVJ EAS 4.79042
33 6BVL EBY 4.79042
34 6BVI EC4 4.79042
35 6D5H FV7 4.79042
36 6D59 FVJ 4.79042
37 6D56 FVM 4.79042
38 1Q19 SSC 4.87805
39 5B0I BOG 4.95627
40 1IYB 5GP 5.76923
41 3RMK BML 5.85366
42 4Q0A 4OA 5.96026
43 4DXJ 0M9 6.07735
44 2X1L MET 6.09756
45 6CB2 OLC 6.48464
46 5V49 MET 6.58537
47 2CI5 HCS 6.69014
48 3G4Q MCH 6.84932
49 2UXI G50 7.14286
50 4MRP GSH 7.31707
51 1W2Y DUN 7.42358
52 1Q7E MET 7.80488
53 2HZL PYR 7.94521
54 3O2K QRP 8.53659
55 1DTL BEP 8.69565
56 3NB0 G6P 9.02439
57 4OGQ 1O2 9.49721
58 5UC9 MYR 9.73451
59 6M7X JD7 10.2439
60 1T0S BML 12.7907
61 1MT1 AG2 13.4615
62 1RV1 IMZ 14.1176
63 3NA0 2DC 14.3902
64 1HBK MYR 14.6067
65 5Y02 MXN 14.9533
66 3V1S 0LH 15.8385
67 2NNJ 225 16.1765
68 3TIK JKF 19.0244
69 3T3Z 9PL 19.5122
70 1N6B DMZ 19.7561
71 3MDV CL6 20.4878
72 2HI4 BHF 22.9268
73 4RQL SNE 23.4146
74 2FDW D3G 25.8537
75 6CR2 LFV 26.5854
76 4NKW PLO 29.7561
77 2VE3 REA 34.3902
78 5IBE 69M 37.6263
79 1RE9 DSO 37.8049
80 4JX1 CAM 38.0488
81 4JX1 CAH 38.0488
82 4J6C STR 38.0488
83 1UO5 PIH 38.2353
84 1XQD DND 38.4615
85 2D09 FLV 38.8206
86 6F8A HIS 40.5
87 3WEC AUI 41.9512
88 2WH8 II2 44.878
89 1Q5D EPB 45.3659
90 4L77 CNL 46.9849
91 5FOI MY8 47.0588
92 2X5W K2B 47.0732
93 2Z3U CRR 47.5294
94 2WM4 VGJ 47.561
95 2XFH CL6 47.561
96 2YOO K2B 47.6658
97 3WVS RRM 47.8803
98 1Z8O DEB 49.505
99 4UBS DIF 49.8728
100 3A51 VDY 50
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