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Receptor
PDB id Resolution Class Description Source Keywords
4N4J 1.8 Å EC: 1.7.3.4 KUENENIA STUTTGARTIENSIS HYDROXYLAMINE OXIDOREDUCTASE CANDIDATUS KUENENIA STUTTGARTIENSIS C-TYPE CYTOCHROME OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF BIOLOGICAL NO GENERATION BY OCT OXIDOREDUCTASES. J.BIOL.CHEM. V. 289 1228 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:604;
A:603;
A:602;
A:601;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
HEM A:616;
A:611;
A:615;
A:609;
A:613;
A:610;
A:614;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
HEC A:612;
Part of Protein;
none;
submit data
618.503 C34 H34 Fe N4 O4 CC=C1...
HG1 A:606;
A:608;
A:607;
A:605;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
377.473 C18 H35 N O7 C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N4J 1.8 Å EC: 1.7.3.4 KUENENIA STUTTGARTIENSIS HYDROXYLAMINE OXIDOREDUCTASE CANDIDATUS KUENENIA STUTTGARTIENSIS C-TYPE CYTOCHROME OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF BIOLOGICAL NO GENERATION BY OCT OXIDOREDUCTASES. J.BIOL.CHEM. V. 289 1228 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N4L - HG1 C18 H35 N O7 C1CCC(CC1)....
2 4N4M - PHZ C6 H8 N2 c1ccc(cc1)....
3 4N4J - HG1 C18 H35 N O7 C1CCC(CC1)....
70% 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 4N4L - HG1 C18 H35 N O7 C1CCC(CC1)....
2 4N4M - PHZ C6 H8 N2 c1ccc(cc1)....
3 4N4J - HG1 C18 H35 N O7 C1CCC(CC1)....
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 4N4L - HG1 C18 H35 N O7 C1CCC(CC1)....
2 4N4M - PHZ C6 H8 N2 c1ccc(cc1)....
3 4N4J - HG1 C18 H35 N O7 C1CCC(CC1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HG1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HG1 1 1
2 2CV 0.529412 0.857143
3 HG9 0.529412 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: 35
This union binding pocket(no: 1) in the query (biounit: 4n4j.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2VBA P4T 1.23153
2 5DOZ NDP 1.47929
3 4GYS MLI 1.6
4 1DRV A3D 1.8315
5 3PPM JG1 2
6 3I6I NDP 2.02312
7 1TB4 PEJ 2.15633
8 2GZ3 NAP 2.18579
9 1WVG APR 2.22841
10 4R5M NAP 2.39362
11 4R5M 4NO 2.39362
12 2JL1 NAP 2.43902
13 1RKX NAD 2.52101
14 4DPL NAP 2.78552
15 6B8B ADP 2.81124
16 4U7W NDP 2.85714
17 2I3G NAP 3.125
18 4OOE NDP 3.21782
19 4OOE FOM 3.21782
20 5W75 SUC 3.31633
21 4BQS K2Q 3.40909
22 4BQS ADP 3.40909
23 3C1O NAP 3.73832
24 5H68 AGS 3.82353
25 3A06 NDP 3.98936
26 3A06 FOM 3.98936
27 2VO4 4NM 5.02283
28 1RPN NDP 5.37313
29 5H4S RAM 5.6338
30 6EQS BV8 5.81818
31 5OOH 9ZZ 5.82524
32 5OOH NAP 5.82524
33 1S5P LYS GLY GLY ALA ALY ARG HIS ARG 5.95745
34 2ZX2 RAM 8.20513
35 5EIN NAP 9.25926
Pocket No.: 2; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4n4j.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4n4j.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 4n4j.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2E22 MAN 2.6
2 1GVE CIT 4.89297
3 5TG5 JW8 5.71429
Pocket No.: 5; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4n4j.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4n4j.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: 32
This union binding pocket(no: 7) in the query (biounit: 4n4j.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5OSW DIU 1.2
2 2H1H AFH 1.79641
3 3GN8 DEX 2.00803
4 3ZSN MIV 2.39808
5 5XJ8 NKO 2.48756
6 5U97 PIT 2.6
7 2HW1 ANP 2.68456
8 3BQD DAY 2.7451
9 4P6X HCY 2.7451
10 2V3V MGD 2.8
11 5NM7 GLY 3.00752
12 3HXG GTA 3.1746
13 3L1N PLM 3.60825
14 5AZC PGT 3.66667
15 5APK 76E 3.77358
16 4RLQ 3SK 4.4
17 5LX9 OLB 4.92958
18 6A1G 9OL 5.27778
19 6FS0 E4W 5.66038
20 4WRI OKA 5.72917
21 2WTN FER 5.9761
22 3OGN 3OG 6.45161
23 4HBM 0Y7 6.66667
24 3RMK BML 7.22892
25 3RY9 1CA 7.6
26 2ALG DAO 7.6087
27 2A06 SMA 11.7347
28 3CX5 SMA 13.9785
29 1BWO LPC 14.4444
30 1EZV SMA 14.5455
31 2JGB MGT 20
32 5MT9 SRO 28.5714
Pocket No.: 8; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4n4j.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4n4j.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: 15
This union binding pocket(no: 10) in the query (biounit: 4n4j.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1WMA AB3 1.44928
2 3TDC 0EU 2
3 4RW3 PLM 2.31788
4 3WXL ADP 3.2
5 4WGF HX2 3.41463
6 2GWH PCI 4.69799
7 2VWA PTY 4.9505
8 5W7B MYR 4.96454
9 1W3R PYR 5.09259
10 3E70 GDP 5.79268
11 5CHR 4NC 7.29927
12 5V4R MGT 8.02469
13 5LWY OLB 12.605
14 1R6N 434 14.6919
15 5C1M OLC 22.4
Pocket No.: 11; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4n4j.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4N4J; Ligand: HG1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4n4j.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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