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Receptor
PDB id Resolution Class Description Source Keywords
1IZO 2.1 Å EC: 1.14.-.- CYTOCHROME P450 BS BETA COMPLEXED WITH FATTY ACID BACILLUS SUBTILIS HEME PROTEIN PROTEIN-FATTY ACID COMPLEX RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS OXIDOREDUCTASE
Ref.: SUBSTRATE RECOGNITION AND MOLECULAR MECHANISM OF FATTY ACID HYDROXYLATION BY CYTOCHROME P450 FROM BACILLUS SUBTILIS. CRYSTALLOGRAPHIC, SPECTROSCOPIC, AND MUTATIONAL STUDIES. J.BIOL.CHEM. V. 278 9761 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
B:501;
C:501;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PAM A:601;
B:1601;
C:2601;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
254.408 C16 H30 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IZO 2.1 Å EC: 1.14.-.- CYTOCHROME P450 BS BETA COMPLEXED WITH FATTY ACID BACILLUS SUBTILIS HEME PROTEIN PROTEIN-FATTY ACID COMPLEX RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS OXIDOREDUCTASE
Ref.: SUBSTRATE RECOGNITION AND MOLECULAR MECHANISM OF FATTY ACID HYDROXYLATION BY CYTOCHROME P450 FROM BACILLUS SUBTILIS. CRYSTALLOGRAPHIC, SPECTROSCOPIC, AND MUTATIONAL STUDIES. J.BIOL.CHEM. V. 278 9761 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1IZO - PAM C16 H30 O2 CCCCCCC=C/....
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 1IZO - PAM C16 H30 O2 CCCCCCC=C/....
2 6FYJ - MYR C14 H28 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IZO - PAM C16 H30 O2 CCCCCCC=C/....
2 4L40 Kd = 0.29 uM DCR C20 H40 O2 CCCCCCCCCC....
3 6FYJ - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAM; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 VCA 1 1
2 PAM 1 1
3 ELA 0.939394 1
4 OLA 0.939394 1
5 NER 0.939394 1
6 MYZ 0.852941 0.954545
7 EIC 0.725 0.956522
8 ODD 0.675 0.956522
9 X90 0.666667 0.954545
10 TDA 0.666667 0.954545
11 STE 0.666667 0.954545
12 EW8 0.666667 0.954545
13 F15 0.666667 0.954545
14 MYR 0.666667 0.954545
15 F23 0.666667 0.954545
16 DCR 0.666667 0.954545
17 11A 0.666667 0.954545
18 DAO 0.666667 0.954545
19 KNA 0.666667 0.954545
20 PLM 0.666667 0.954545
21 DKA 0.666667 0.954545
22 OCA 0.636364 0.954545
23 RCL 0.625 0.88
24 LNL 0.613636 0.869565
25 SHV 0.606061 0.909091
26 KTC 0.564103 0.84
27 ODT 0.555556 0.826087
28 T25 0.54717 0.709677
29 AZ1 0.53125 0.615385
30 10X 0.529412 0.645161
31 6NA 0.529412 0.863636
32 10Y 0.529412 0.645161
33 3X1 0.525 0.863636
34 243 0.519231 0.846154
35 MVC 0.519231 0.617647
36 VA 0.511111 0.692308
37 OLC 0.490566 0.617647
38 OLB 0.490566 0.617647
39 ACD 0.488889 0.956522
40 EOD 0.468085 0.677419
41 78N 0.444444 0.617647
42 78M 0.444444 0.617647
43 3LA 0.44186 0.769231
44 LEA 0.441176 0.772727
45 T24 0.438596 0.769231
46 BRC 0.435897 0.64
47 M12 0.428571 0.833333
48 MPG 0.425926 0.617647
49 9OD 0.422222 0.72
50 14V 0.413043 0.714286
51 BMJ 0.4 0.913043
52 D0G 0.4 0.913043
53 14U 0.4 0.678571
54 BNV 0.4 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IZO; Ligand: PAM; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 1izo.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4B7X NAP 2.08333
2 6HH6 A3R 2.39808
3 2DM6 IMN 3.003
4 2DM6 NAP 3.003
5 4C3Y ANB 3.39623
6 3ANP DAO 3.43137
7 3GKJ HC3 3.87931
8 2A8X FAD 4.07674
9 4M52 FAD 4.07674
10 3KPB SAM 4.09836
11 1EXB NDP 6.79612
12 4JTA NAP 6.95444
13 1PK8 ATP 7.43405
14 2PHN GDP 7.48031
15 1ZOA 140 14.8681
Pocket No.: 2; Query (leader) PDB : 1IZO; Ligand: PAM; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 1izo.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1PZ1 NAP 2.4024
2 1E2K TMC 2.71903
3 2E3N 6CM 3.13725
4 2PI8 NAG NAG NAG NAG NAG NAG 3.18841
5 4M52 M52 4.07674
6 3LXN MI1 4.08805
7 5NI5 8YB 4.16667
8 1NVM NAD 4.16667
9 1SVM ATP 4.50928
10 3FPZ AHZ 4.60123
11 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 4.77612
12 6ESN BWE 4.86891
13 4WPF 3SN 4.92424
14 5NTW 98N 5.05837
15 1I7L ATP 5.82524
16 4K49 HFQ 5.88235
17 2WK9 PLP 6.16967
18 4K4D HFQ 8.0292
19 4CT7 TRP 8.23045
20 5Z2L NDP 8.57143
Pocket No.: 3; Query (leader) PDB : 1IZO; Ligand: PAM; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 1izo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 1GR0 NAD 1.3624
3 3K7M FAD 1.91847
4 4LOC OXM 1.91847
5 4NVQ SAH 2.45614
6 4J4H NAI 3.861
7 3ETG NDP 4.31655
8 3ETG GLU 4.31655
9 3JSX CC2 4.3956
10 2WK9 PLG 6.16967
11 3JQF AX2 7.29167
12 4CLR FDB 7.29167
13 3JQA DX4 7.29167
14 4XQA 423 9.79381
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