Receptor
PDB id Resolution Class Description Source Keywords
2O5M 1.65 Å NON-ENZYME: TRANSPORT MANGANESE HORSE HEART MYOGLOBIN, AZIDE MODIFIED EQUUS CABALLUS MANGANESE MYOGLOBIN MANGANESE PROTOPORPHYRIN IX AZIDE HOROXYGEN STORAGE-TRANSPORT COMPLEX
Ref.: CRYSTAL STRUCTURES OF MANGANESE- AND COBALT-SUBSTIT MYOGLOBIN IN COMPLEX WITH NO AND NITRITE REVEAL UNU LIGAND CONFORMATIONS. J.INORG.BIOCHEM. V. 102 216 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZI X:155;
Invalid;
none;
submit data
42.02 N3 [N-]=...
MNR X:154;
Valid;
none;
submit data
615.58 C34 H32 Mn N4 O4 Cc1c2...
SO4 X:157;
X:158;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O5L 1.7 Å NON-ENZYME: TRANSPORT MANGANESE HORSE HEART MYOGLOBIN, METHANOL MODIFIED EQUUS CABALLUS MANGANESE MYOGLOBIN MANGANESE PROTOPORPHYRIN IX METHANOL HEART OXYGEN STORAGE-TRANSPORT COMPLEX
Ref.: CRYSTAL STRUCTURES OF MANGANESE- AND COBALT-SUBSTIT MYOGLOBIN IN COMPLEX WITH NO AND NITRITE REVEAL UNU LIGAND CONFORMATIONS. J.INORG.BIOCHEM. V. 102 216 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
2 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
3 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
4 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 5KD1 - 3QM C9 H11 N O C[C@H](Cc1....
2 3U3E - IPH C6 H6 O c1ccc(cc1)....
3 4H07 - IPH C6 H6 O c1ccc(cc1)....
4 4NXC - N2O N2 O N#[N+][O-]
5 2O5L - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
6 2O58 - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
7 2O5M - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
8 2O5O - MNR C34 H32 Mn N4 O4 Cc1c2cc3[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MNR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MNR 1 1
2 COH 0.408 0.968254
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O5L; Ligand: MNR; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 2o5l.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5VOM 9GY 0.01297 0.41277 None
2 4WG0 CHD 0.01866 0.40738 None
3 5KZV HCD 0.01289 0.4069 None
4 5TVI O8N 0.02858 0.40521 None
5 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01422 0.42155 2.61438
6 3TL1 JRO 0.01051 0.4159 2.61438
7 3O01 DXC 0.009465 0.44123 3.26797
8 5C1M OLC 0.001398 0.46381 3.92157
9 3ANY 2A3 0.01131 0.41778 3.92157
10 3V1S 0LH 0.01248 0.40275 3.92157
11 2HFK E4H 0.003038 0.44302 4.57516
12 1UUY PPI 0.01422 0.4283 4.57516
13 3GFZ FMN 0.005405 0.4163 4.57516
14 3JWH SAH 0.006592 0.41228 4.57516
15 1VLH PNS 0.006332 0.40918 4.57516
16 4LH7 NMN 0.01788 0.40655 4.57516
17 5UGW GSH 0.01477 0.42644 5.22876
18 3OQJ 3CX 0.01055 0.4158 5.22876
19 4XCP PLM 0.0154 0.40953 5.22876
20 4V3I ASP LEU THR ARG PRO 0.003617 0.44658 5.88235
21 4YSX E23 0.006333 0.42697 6.53595
22 3KO0 TFP 0.005936 0.43956 6.93069
23 3SQP 3J8 0.01073 0.42021 7.18954
24 5UC9 MYR 0.0239 0.40028 7.84314
25 5V4R MGT 0.01042 0.42906 8.02469
26 1YRX FMN 0.007857 0.40475 9.09091
27 1N8V BDD 0.01158 0.40088 10.7143
28 5IJJ I6P 0.02251 0.40181 11.1111
29 1RL4 BL5 0.02904 0.40023 11.1111
30 1AUA BOG 0.00623 0.42733 11.7647
31 2YLD CMO 0.001354 0.46223 12.5984
32 1B4N GUA 0.01828 0.40707 14.3791
33 5HCN DAO 0.005711 0.42923 15.0327
34 1XDS SAM 0.009541 0.40091 15.0327
35 5MWE TCE 0.00383 0.43796 15.7143
36 2VWA PTY 0.01806 0.41364 17.8218
37 5CHR 4NC 0.01847 0.40556 26.2774
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