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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 1443 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 1205 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 1039 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: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 DTR 1 1
2 TRP 1 1
3 LTN 0.765957 0.777778
4 TR7 0.666667 0.833333
5 3IL 0.666667 0.75
6 4Z9 0.666667 0.75
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 0.476923 0.704545
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 0.432432 0.673913
23 78U 0.42623 0.794118
24 0ZN 0.421687 0.673913
25 4OG 0.416667 0.8
26 X95 0.411765 0.680851
27 LSW 0.411765 0.680851
28 ASP TRP ASN 0.405063 0.673913
29 GLU ASP ASN ASP TRP ASN 0.405063 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D3U; Ligand: TRP; Similar sites found with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 5d3u.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1TPY 16A 1.39373
2 1HKU NAD 1.67598
3 5Z21 NAI 1.67598
4 1U2Z SAH 1.84758
5 5FFF 5XC 2.33463
6 5FFF NAP 2.33463
7 4LZJ 22H 2.64026
8 3PP0 03Q 2.66272
9 2WSB NAD 2.75591
10 3HKW IX6 2.8103
11 2QXX TTP 3.15789
12 4B7X NAP 3.27381
13 1ODM ASV 3.32326
14 5AZC PGT 3.33333
15 3OKI OKI 3.43348
16 2NYA MGD 3.51288
17 2OFW ADX 3.84615
18 2V3V MGD 3.98126
19 1UPR 4IP 4.06504
20 3EW2 BTN 4.44444
21 1O7Q UDP 4.84429
22 4A0S NAP 4.91803
23 2P4Y C03 5.05415
24 4RVU NDP 5.12048
25 5HSS 64Z 5.66038
26 5HSS 650 5.66038
27 1LYB IVA VAL VAL STA ALA STA 6.18557
28 6FUL E7Z 6.21469
29 3JYN NDP 6.46154
30 3VZS NAP 6.61479
31 3VZS CAA 6.61479
32 5Z20 NAI 6.95652
33 3AKI AH8 7.25995
34 3WSJ MK1 8.62069
35 5ODQ 9SB 9.13349
36 1YIQ PQQ 9.36768
37 2NNJ 225 10.0703
38 5IXK 6EW 10.5263
39 5K7K 6RJ 10.5386
40 5T0K SAM 12.0996
41 2A5F NAD 16
42 2FDW D3G 19.3277
43 4BMO FMN 25.2101
44 3MDV CL6 29.5082
45 6F8A HIS 30.25
46 2XFH CL6 34.0633
47 4UBS DIF 38.4224
48 2Z3U CRR 39.0588
49 3WEC AUI 39.6181
50 2X5W K2B 40.5152
51 3ABA FLI 41.6873
52 1Q5D EPB 41.7661
53 6GK6 MYR 42.5791
54 5FOI MY8 42.8922
55 3A51 VDY 43.7956
56 1Z8O DEB 46.7822
57 4B7S QLE 46.8384
Pocket No.: 2; Query (leader) PDB : 5D3U; Ligand: TRP; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 5d3u.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1R6T TYM 1.17096
2 3OJF NDP 2.72374
3 2HZL PYR 3.0137
4 3CH6 311 4.8951
5 3CH6 NAP 4.8951
6 1FCZ 156 5.10638
7 1KRP DT DT PST 6.08899
8 1OAA OAA 8.88031
9 3UIE ADX 11.5
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