Receptor
PDB id Resolution Class Description Source Keywords
5D3U 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE 5-SELECTIVE H176F MUTANT OF CYTOCHR STREPTOMYCES SCABIES (STRAIN 87.22) CYTOCHROME P450 HEME REGIOSELECTIVITY F/G LOOP OXIDORED
Ref.: DISCOVERY OF A REGIOSELECTIVITY SWITCH IN NITRATING GUIDED BY MOLECULAR DYNAMICS SIMULATIONS AND MARKOV NAT.CHEM. V. 8 419 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
HEM A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
GOL A:503;
B:503;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TRP B:502;
A:502;
Valid;
Valid;
none;
none;
Kd = 2.6 uM
204.225 C11 H12 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D3U 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE 5-SELECTIVE H176F MUTANT OF CYTOCHR STREPTOMYCES SCABIES (STRAIN 87.22) CYTOCHROME P450 HEME REGIOSELECTIVITY F/G LOOP OXIDORED
Ref.: DISCOVERY OF A REGIOSELECTIVITY SWITCH IN NITRATING GUIDED BY MOLECULAR DYNAMICS SIMULATIONS AND MARKOV NAT.CHEM. V. 8 419 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5D3U Kd = 2.6 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5D40 Kd = 4.9 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
3 4TPO Kd = 39 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5D3U Kd = 2.6 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5D40 Kd = 4.9 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
3 4TPO Kd = 39 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5D3U Kd = 2.6 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5D40 Kd = 4.9 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
3 4TPO Kd = 39 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.484375 0.636364
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D3U; Ligand: TRP; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 5d3u.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TPY 16A 0.01109 0.41471 1.39373
2 1U2Z SAH 0.03008 0.40275 1.84758
3 4LZJ 22H 0.02322 0.4101 2.64026
4 3PP0 03Q 0.03469 0.40227 2.66272
5 2WSB NAD 0.03752 0.41544 2.75591
6 1ODM ASV 0.0283 0.40558 3.32326
7 3OKI OKI 0.01169 0.41925 3.43348
8 2NYA MGD 0.03478 0.41638 3.51288
9 2OFW ADX 0.01964 0.40766 3.84615
10 2V3V MGD 0.03683 0.43458 3.98126
11 3EW2 BTN 0.01477 0.40187 4.44444
12 1O7Q UDP 0.04596 0.40285 4.84429
13 5HSS 650 0.01221 0.40346 5.66038
14 1LYB IVA VAL VAL STA ALA STA 0.01723 0.42104 6.18557
15 3VZS NAP 0.01825 0.43627 6.61479
16 3VZS CAA 0.03026 0.43627 6.61479
17 3AKI AH8 0.01576 0.40495 7.25995
18 3WSJ MK1 0.03245 0.40996 8.62069
19 5ODQ 9SB 0.01664 0.41771 9.13349
20 1YIQ PQQ 0.0119 0.42058 9.36768
21 2NNJ 225 0.01206 0.40373 10.0703
22 5IXK 6EW 0.01614 0.41205 10.5263
23 5K7K 6RJ 0.03512 0.40198 10.5386
24 5T0K SAM 0.02253 0.40104 12.0996
25 2A5F NAD 0.009697 0.41553 16
26 2FDW D3G 0.01056 0.42803 19.3277
27 3MDV CL6 0.03699 0.40799 29.5082
28 2XFH CL6 0.0008022 0.49131 34.0633
29 2Z3U CRR 0.01284 0.43038 39.0588
30 3WEC AUI 0.01218 0.41265 39.6181
31 2X5W K2B 0.01526 0.42111 40.5152
32 3ABA FLI 0.002996 0.46533 41.6873
33 1Q5D EPB 0.007839 0.42815 41.7661
34 5FOI MY8 0.01272 0.42073 42.8922
35 3A51 VDY 0.0018 0.45444 43.7956
36 1Z8O DEB 0.009799 0.43265 46.7822
37 4B7S QLE 0.01199 0.42206 46.8384
Pocket No.: 2; Query (leader) PDB : 5D3U; Ligand: TRP; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5d3u.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1R6T TYM 0.04867 0.40552 1.17096
2 1FCZ 156 0.005912 0.4396 5.10638
3 1KRP DT DT PST 0.02561 0.40492 6.08899
4 3UIE ADX 0.02246 0.40293 11.5
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