scPDB - 3hk1 entry

Protein Data Bank Entry:

PDB ID : 3hk1

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2009-05-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fatty acid-binding protein, adipocyte
ID:	FABP4_MOUSE
AC:	P04117
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.861
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.975	661.500

% Hydrophobic	% Polar
46.94	53.06
According to VolSite

Ligand :

HET Code:	B64
Formula:	C14H10NO5S2
Molecular weight:	336.363 g/mol
DrugBank ID:	-
Buried Surface Area:	62.02 %
Polar Surface area:	152.01 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
12.5455	19.7313	-7.43082

Binding mode :

What is Poseview ?

2D View
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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
C3	CE1	PHE- 16	4.48	0	Hydrophobic	false
C16	CE2	TYR- 19	3.97	0	Hydrophobic	false
S11	SD	MET- 20	4.09	0	Hydrophobic	false
C16	CG	MET- 20	4.28	0	Hydrophobic	false
C16	CG1	VAL- 23	3.53	0	Hydrophobic	false
C16	CG2	VAL- 25	3.39	0	Hydrophobic	false
S22	CG2	THR- 29	3.51	0	Hydrophobic	false
S11	CB	ALA- 33	4.25	0	Hydrophobic	false
S22	CB	ALA- 33	4.06	0	Hydrophobic	false
S11	CB	ALA- 75	4.07	0	Hydrophobic	false
S22	CB	ALA- 75	4.06	0	Hydrophobic	false
S11	CB	ASP- 76	3.94	0	Hydrophobic	false
C2	CG1	VAL- 115	3.86	0	Hydrophobic	false
C3	SG	CYS- 117	3.93	0	Hydrophobic	false
C2	CD	ARG- 126	3.93	0	Hydrophobic	false
O1	NE	ARG- 126	2.77	174.82	H-Bond (Protein Donor)	false
O1	CZ	ARG- 126	3.61	0	Ionic (Protein Cationic)	false
O2	OH	TYR- 128	3.4	125.31	H-Bond (Protein Donor)	false