Receptor
PDB id Resolution Class Description Source Keywords
4HPC 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NITROPHORIN 4 FROM RHODNIUS PROLIXUS CO WITH CYSTEINE AT PH 7.4 RHODNIUS PROLIXUS HEME LIPOCALIN NITROPHORIN METAL BINDING PROTEIN TRANSPOPROTEIN
Ref.: COMPLEXES OF FERRIHEME NITROPHORIN 4 WITH LOW-MOLEC WEIGHT THIOL(ATE)S OCCURRING IN BLOOD PLASMA J.INORG.BIOCHEM. V. 122 38 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CYS A:202;
Valid;
none;
Ka = 167 M^-1
121.158 C3 H7 N O2 S C([C@...
HEM A:201;
Part of Protein;
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
4HPD 1.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF NITROPHORIN 4 FROM RHODNIUS PROLIXUS CO WITH HOMOCYSTEINE AT PH 7.4 RHODNIUS PROLIXUS HEME LIPOCALIN NITROPHORIN METAL BINDING PROTEIN TRANSPOPROTEIN
Ref.: COMPLEXES OF FERRIHEME NITROPHORIN 4 WITH LOW-MOLEC WEIGHT THIOL(ATE)S OCCURRING IN BLOOD PLASMA J.INORG.BIOCHEM. V. 122 38 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4HPD Ka = 1780 M^-1 HCS C4 H9 N O2 S C(CS)[C@@H....
2 4HPC Ka = 167 M^-1 CYS C3 H7 N O2 S C([C@@H](C....
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 4HPD Ka = 1780 M^-1 HCS C4 H9 N O2 S C(CS)[C@@H....
2 4HPC Ka = 167 M^-1 CYS C3 H7 N O2 S C([C@@H](C....
3 1U18 - HSM C5 H9 N3 c1c(nc[nH]....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XMF - HSM C5 H9 N3 c1c(nc[nH]....
2 4XMH - GLY GLY GLY n/a n/a
3 4HPD Ka = 1780 M^-1 HCS C4 H9 N O2 S C(CS)[C@@H....
4 4HPC Ka = 167 M^-1 CYS C3 H7 N O2 S C([C@@H](C....
5 1U18 - HSM C5 H9 N3 c1c(nc[nH]....
6 2GTF - P1R C4 H4 N2 c1cncnc1
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CYS; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 DAS 0.521739 0.703704
11 ASP 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 HSE 0.5 0.75
15 DAB 0.5 0.777778
16 API 0.48 0.62069
17 AS2 0.48 0.692308
18 LEU 0.48 0.692308
19 CSO 0.48 0.677419
20 NVA 0.48 0.666667
21 GLU 0.444444 0.642857
22 DGL 0.444444 0.642857
23 GGL 0.444444 0.642857
24 DAL 0.428571 0.608696
25 ALA 0.428571 0.608696
26 ORN 0.428571 0.740741
27 NLE 0.413793 0.62069
28 3GC 0.405405 0.647059
29 DLY 0.4 0.714286
30 MED 0.4 0.666667
31 UN1 0.4 0.62069
32 11C 0.4 0.62069
33 MET 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HPD; Ligand: HCS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4hpd.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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