scPDB - 4azm entry

Protein Data Bank Entry:

PDB ID : 4azm

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2012-06-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.460	6.460	6.460	0.000	6.460	1

List of CHEMBLId :

CHEMBL247920

Binding Site :

Uniprot Annotation

Name:	Fatty acid-binding protein, epidermal
ID:	FABP5_HUMAN
AC:	Q01469
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	44 %
B	56 %

Ligand binding site composition:

B-Factor:	49.311
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.804	793.125

% Hydrophobic	% Polar
43.40	56.60
According to VolSite

Ligand :

HET Code:	T4B
Formula:	C31H25N2O3
Molecular weight:	473.542 g/mol
DrugBank ID:	-
Buried Surface Area:	63.89 %
Polar Surface area:	67.18 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
31.5454	2.369	19.2138

Binding mode :

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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
C15	CZ	PHE- 19	3.23	0	Hydrophobic	false
C13	CE2	PHE- 19	3.28	0	Hydrophobic	false
C6	CE	MET- 23	4.16	0	Hydrophobic	false
C7	SD	MET- 23	3.72	0	Hydrophobic	false
C14	SD	MET- 23	3.57	0	Hydrophobic	false
C15	CE	MET- 23	3.54	0	Hydrophobic	false
C7	CD1	LEU- 26	3.7	0	Hydrophobic	false
C29	CB	ALA- 39	3.88	0	Hydrophobic	false
C22	CB	PRO- 41	4.06	0	Hydrophobic	false
C28	CG	PRO- 41	3.49	0	Hydrophobic	false
C25	SG	CYS- 43	4.09	0	Hydrophobic	false
C25	CG2	ILE- 54	3.8	0	Hydrophobic	false
C22	CB	THR- 56	4.34	0	Hydrophobic	false
C17	CG2	THR- 56	4.18	0	Hydrophobic	false
C26	CG2	THR- 56	3.49	0	Hydrophobic	false
C24	CG	GLN- 64	3.42	0	Hydrophobic	false
C	CB	THR- 77	4.44	0	Hydrophobic	false
C1	CB	ALA- 78	3.94	0	Hydrophobic	false
O	NH2	ARG- 109	2.95	136.36	H-Bond (Protein Donor)	false
O	CZ	ARG- 109	3.84	0	Ionic (Protein Cationic)	false
C9	CG1	VAL- 118	4.47	0	Hydrophobic	false
C9	SG	CYS- 120	4.29	0	Hydrophobic	false
C11	SG	CYS- 120	3.66	0	Hydrophobic	false
C12	SG	CYS- 127	3.88	0	Hydrophobic	false
C9	CD	ARG- 129	4.42	0	Hydrophobic	false
C12	CD	ARG- 129	3.75	0	Hydrophobic	false
O1	CZ	ARG- 129	3.74	0	Ionic (Protein Cationic)	false
O1	NE	ARG- 129	2.72	157.33	H-Bond (Protein Donor)	false
O1	OH	TYR- 131	2.7	174.11	H-Bond (Protein Donor)	false