scPDB - 1ysx entry

Protein Data Bank Entry:

PDB ID : 1ysx

Resolution : Å

Experimental Method : NMR

Deposition Date : 2005-02-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serum albumin
ID:	ALBU_HUMAN
AC:	P02768
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	48.927
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.491	1265.625

% Hydrophobic	% Polar
60.53	39.47
According to VolSite

Ligand :

HET Code:	4EB
Formula:	C29H26FN3O5S2
Molecular weight:	579.662 g/mol
DrugBank ID:	-
Buried Surface Area:	43.49 %
Polar Surface area:	154.76 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
6.579	4.64018	21.2501

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C37	CD1	ILE- 388	3.97	0	Hydrophobic	false
C33	CB	ASN- 391	3.43	0	Hydrophobic	false
F35	SG	CYS- 392	3.26	0	Hydrophobic	false
C26	CD1	LEU- 407	3.67	0	Hydrophobic	false
C7	CD2	TYR- 411	3.58	0	Hydrophobic	false
O24	OH	TYR- 411	3.4	145.8	H-Bond (Protein Donor)	false
C12	CD	LYS- 414	3.64	0	Hydrophobic	false
C8	CG2	VAL- 415	3.72	0	Hydrophobic	false
C4	CG2	VAL- 415	3.8	0	Hydrophobic	false
S6	CG2	VAL- 415	3.48	0	Hydrophobic	false
C2	CG2	THR- 422	3.9	0	Hydrophobic	false
C40	CG2	THR- 422	3.23	0	Hydrophobic	false
S6	CD2	LEU- 423	3.43	0	Hydrophobic	false
C7	CG2	VAL- 426	4.02	0	Hydrophobic	false
C39	CG1	VAL- 426	3.28	0	Hydrophobic	false
C27	CD2	LEU- 430	4.08	0	Hydrophobic	false
C31	CD1	LEU- 430	4.13	0	Hydrophobic	false
F35	SG	CYS- 437	3.75	0	Hydrophobic	false
C1	CD2	LEU- 460	4.11	0	Hydrophobic	false
C40	CD1	LEU- 460	4.25	0	Hydrophobic	false
C1	CB	HIS- 464	3.94	0	Hydrophobic	false
C3	CG1	VAL- 473	4.48	0	Hydrophobic	false