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 12 families.
1 1IZO - PAM C16 H30 O2 CCCCCCC=C/....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1IZO - PAM C16 H30 O2 CCCCCCC=C/....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1IZO - PAM C16 H30 O2 CCCCCCC=C/....
2 4L40 Kd = 0.29 uM DCR C20 H40 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAM; Similar ligands found: 49
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 DCR 0.666667 0.954545
10 KNA 0.666667 0.954545
11 11A 0.666667 0.954545
12 STE 0.666667 0.954545
13 DKA 0.666667 0.954545
14 TDA 0.666667 0.954545
15 MYR 0.666667 0.954545
16 F15 0.666667 0.954545
17 PLM 0.666667 0.954545
18 DAO 0.666667 0.954545
19 F23 0.666667 0.954545
20 OCA 0.636364 0.954545
21 RCL 0.625 0.88
22 LNL 0.613636 0.869565
23 SHV 0.606061 0.909091
24 KTC 0.564103 0.84
25 ODT 0.555556 0.826087
26 T25 0.54717 0.709677
27 AZ1 0.53125 0.615385
28 6NA 0.529412 0.863636
29 10X 0.529412 0.645161
30 10Y 0.529412 0.645161
31 3X1 0.525 0.863636
32 243 0.519231 0.846154
33 MVC 0.519231 0.617647
34 VA 0.511111 0.692308
35 OLC 0.490566 0.617647
36 OLB 0.490566 0.617647
37 ACD 0.488889 0.956522
38 EOD 0.468085 0.677419
39 78M 0.444444 0.617647
40 78N 0.444444 0.617647
41 3LA 0.44186 0.769231
42 LEA 0.441176 0.772727
43 T24 0.438596 0.769231
44 BRC 0.435897 0.64
45 M12 0.428571 0.833333
46 MPG 0.425926 0.617647
47 9OD 0.422222 0.72
48 14V 0.413043 0.714286
49 14U 0.4 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IZO; Ligand: PAM; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 1izo.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4C3Y ANB 0.04044 0.41465 3.39623
2 3ANP DAO 0.03017 0.40009 3.43137
3 3GKJ HC3 0.01173 0.41459 3.87931
4 4M52 FAD 0.02131 0.4266 4.07674
5 3RI1 3RH 0.03089 0.40094 7.34824
6 4DVQ 1CA 0.009951 0.40315 7.43405
7 1PK8 ATP 0.02804 0.40173 7.43405
8 2PHN GDP 0.02552 0.40238 7.48031
9 1ZOA 140 0.02912 0.41276 14.8681
Pocket No.: 2; Query (leader) PDB : 1IZO; Ligand: PAM; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 1izo.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PZ1 NAP 0.036 0.40007 2.4024
2 4J4H NAI 0.0292 0.42084 3.861
3 3LXN MI1 0.0207 0.40224 4.08805
4 5APJ 76E 0.03721 0.40053 4.51128
5 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.04837 0.40096 4.77612
6 4WPF 3SN 0.02643 0.4001 4.92424
7 5NTW 98N 0.02803 0.40445 5.05837
8 1I7L ATP 0.02713 0.40102 5.82524
9 4K49 HFQ 0.02937 0.41048 5.88235
10 2WK9 PLP 0.03695 0.40187 6.16967
11 3UA1 08Y 0.02813 0.4192 11.5108
Pocket No.: 3; Query (leader) PDB : 1IZO; Ligand: PAM; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 1izo.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y75 NAG 0.03647 0.40099 4.23729
2 2WK9 PLG 0.03942 0.40262 6.16967
3 3JQF AX2 0.01271 0.41411 7.29167
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