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Receptor
PDB id Resolution Class Description Source Keywords
1NML 2.2 Å EC: 1.11.1.5 DI-HAEMIC CYTOCHROME C PEROXIDASE FROM PSEUDOMONAS NAUTICA 6 IN (PH 4.0) MARINOBACTER HYDROCARBONOCLASTICUS OXIDOREDUCTASE PEROXIDASE DI-HAEM ELECTRON TRANSPORT
Ref.: STRUCTURAL BASIS FOR THE MECHANISM OF CA(2+) ACTIVA THE DI-HEME CYTOCHROME C PEROXIDASE FROM PSEUDOMONA 617 STRUCTURE V. 12 961 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:501;
A:502;
A:503;
A:504;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
HEM A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NML 2.2 Å EC: 1.11.1.5 DI-HAEMIC CYTOCHROME C PEROXIDASE FROM PSEUDOMONAS NAUTICA 6 IN (PH 4.0) MARINOBACTER HYDROCARBONOCLASTICUS OXIDOREDUCTASE PEROXIDASE DI-HAEM ELECTRON TRANSPORT
Ref.: STRUCTURAL BASIS FOR THE MECHANISM OF CA(2+) ACTIVA THE DI-HEME CYTOCHROME C PEROXIDASE FROM PSEUDOMONA 617 STRUCTURE V. 12 961 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NML - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1NML - CIT C6 H8 O7 C(C(=O)O)C....
2 3HQ9 - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1NML - CIT C6 H8 O7 C(C(=O)O)C....
2 3HQ9 - OXL C2 O4 C(=O)(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1nml.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: 56
This union binding pocket(no: 2) in the query (biounit: 1nml.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5C5H 4YB 2.14724
2 6GFK SAH 2.39044
3 2PI8 NAG NAG NAG NAG NAG NAG 2.45399
4 4GJ3 0XP 2.64901
5 3E5P PPI 2.76074
6 5GUD CIT 2.76074
7 5GUD NDP 2.76074
8 2VHW NAI 2.76074
9 1ZBQ NAD 2.76074
10 3SJ7 NDP 2.77778
11 1GZ6 NAI 2.82132
12 3WV1 WHH 2.92398
13 2C6Q IMP 3.06748
14 2J4K U5P 3.09735
15 2B7N NTM 3.2967
16 5DM1 SAH 3.37079
17 5DM1 5D7 3.37079
18 3LZW FAD 3.37423
19 2JHP SAH 3.37423
20 5DLY SAH 3.38346
21 5DLY 5D7 3.38346
22 2WET FAD 3.68098
23 3SSO SAH 3.68098
24 3AB1 FAD 3.68098
25 3FJO FMN 3.68098
26 3GDH SAH 3.73444
27 6GAS FAD 3.98773
28 1F8G NAD 3.98773
29 2AJH MET 4.08163
30 4H2D FMN 4.24242
31 1Q0S SAH 4.2471
32 4POO SAM 4.5
33 4YSX FAD 4.90798
34 4KRI SAH 4.90798
35 5UAO FAD 5.21472
36 1B8U OAA 5.21472
37 5T8O 76Z 5.52147
38 3BNK FMN 5.61225
39 2DPM SAM 5.6338
40 4CNE SAH 5.99251
41 1F9V ADP 6.44172
42 5MGZ SAH 6.77966
43 3SLS 77D 6.90789
44 4CBU ATP 7.08661
45 4GKV NAD 7.66871
46 3A4T SFG 8.39416
47 6ECW SAH 8.57143
48 4BLW SAH 9.34256
49 3LXN MI1 9.43396
50 2QRD ATP 10.219
51 1VBO MAN 10.7383
52 5AYV KPL 11.0032
53 2WBV SIA 11.6402
54 2XWL CTP 12.1076
55 2C1Q BTN 15.0794
56 1ZVX FIN 25.1534
Pocket No.: 3; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1nml.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2QRY TPS 2.14724
2 1WY7 SAH 2.89855
3 4K26 NDP 3.98551
4 1W3Y PVC 4.60123
5 1V97 FAD 5.21472
6 5KSP GDP 6.31579
Pocket No.: 4; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: 25
This union binding pocket(no: 4) in the query (biounit: 1nml.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3L8H FX1 1.11732
2 4B74 1LH 1.84049
3 4HVA 4HV 2.26415
4 5ZI2 ADP 2.76074
5 6GR0 F8W 2.87356
6 1U5R ATP 3.06748
7 1R27 MGD 3.37423
8 5EQ0 5R0 PHE ALA LEU ELY 5R5 3.63636
9 3FSY SCA 3.68098
10 4IDN GNP 3.68098
11 1T57 FMN 3.8835
12 5TTJ FAD 3.98773
13 6H3O FAD 3.98773
14 5W5R PYR 4.29448
15 5EFQ ADP 4.85075
16 3QJ4 FAD 5.21472
17 1FIQ MTE 5.47945
18 1FIQ SAL 5.47945
19 3NRZ MTE 7.31707
20 3RK1 ATP 7.59494
21 1OS1 ATP 8.89571
22 1OS1 PYR 8.89571
23 1NME 159 8.90411
24 5L0S UDP 9.52381
25 4CS9 AMP 12.6984
Pocket No.: 5; Query (leader) PDB : 1NML; Ligand: CIT; 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: 1nml.bio2) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NML; Ligand: CIT; 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: 1nml.bio2) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 1nml.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2V0C ANZ 9.81595
Pocket No.: 8; Query (leader) PDB : 1NML; Ligand: CIT; 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: 1nml.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1NML; Ligand: CIT; 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: 1nml.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1nml.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1NML; Ligand: CIT; Similar sites found with APoc: 2
This union binding pocket(no: 11) in the query (biounit: 1nml.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1NAA 6FA 1.84049
2 2KIN ADP 18
Pocket No.: 12; Query (leader) PDB : 1NML; Ligand: CIT; 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: 1nml.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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