Receptor
PDB id Resolution Class Description Source Keywords
5X7E 1.9 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF VITAMIN D HYDROXYLASE CYTOCHROME P450 1 MUTANT) IN COMPLEX WITH 1,25-DIHYDROXYVITAMIN D2 STREPTOMYCES GRISEOLUS METAL-BINDING MONOOXYGENASE OXIDOREDUCTASE
Ref.: PRODUCTION OF AN ACTIVE FORM OF VITAMIN D2 BY GENET ENGINEERED CYP105A1 BIOCHEM. BIOPHYS. RES. V. 486 336 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
7ZU A:502;
Valid;
none;
submit data
428.647 C28 H44 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CV9 1.7 Å EC: 1.14.14.1 CRYSTAL STRUCTURE OF VITAMIN D HYDROXYLASE CYTOCHROME P450 105A1 (R73A/R84A MUTANT) IN COMPLEX WITH 1ALPHA,25- D IHYDROXYVITAMIN D3 STREPTOMYCES GRISEOLUS P450 BETA PRISM HEME IRON METAL-BINDING MONOOXYGENASE OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF A HIGHLY ACTIVE VITAMIN D HYDROXYLASE FROM STREPTOMYCES GRISEOLUS CYP105A1 BIOCHEMISTRY V. 47 11964 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
2 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
3 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
2 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
3 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7ZU; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 7ZU 1 1
2 MC9 0.761905 0.95
3 EB1 0.706522 0.926829
4 VDX 0.641304 0.951219
5 BIV 0.630435 0.951219
6 TX5 0.623656 0.951219
7 91W 0.617021 0.906977
8 FMV 0.614583 0.866667
9 KH1 0.59596 0.844444
10 JC1 0.59375 0.844444
11 TEJ 0.565657 0.844444
12 6VH 0.553398 0.829787
13 ICJ 0.543689 0.928571
14 8J0 0.533333 0.904762
15 8J3 0.533333 0.904762
16 M7E 0.523364 0.637931
17 ZNE 0.509091 0.716981
18 COV 0.485437 0.847826
19 0CO 0.485437 0.847826
20 NYA 0.470588 0.95
21 VDP 0.459677 0.603175
22 MVD 0.443396 0.951219
23 ZYD 0.431373 0.951219
24 VDY 0.431373 0.878049
25 MI4 0.428571 0.926829
26 TT2 0.423423 0.926829
27 O1C 0.419643 0.886364
28 YS3 0.415842 0.975
29 C33 0.410714 0.928571
30 OCC 0.408696 0.829787
31 YS2 0.405941 0.863636
32 YSD 0.403846 0.926829
33 VDZ 0.403846 0.951219
34 YSV 0.403846 0.951219
35 C3O 0.403509 0.847826
36 VHW 0.403226 0.730769
37 VD1 0.402062 0.902439
38 VD3 0.401961 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CV9; Ligand: VDX; 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: 3cv9.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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