scPDB - 4iaw entry

Protein Data Bank Entry:

PDB ID : 4iaw

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-12-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Neutrophil gelatinase-associated lipocalin
ID:	NGAL_HUMAN
AC:	P80188
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	79.085
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.821	1029.375

% Hydrophobic	% Polar
45.25	54.75
According to VolSite

Ligand :

HET Code:	LIZ
Formula:	C30H41N5O13S
Molecular weight:	711.737 g/mol
DrugBank ID:	-
Buried Surface Area:	54.17 %
Polar Surface area:	328.41 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	6
Rings:	2
Aromatic rings:	1
Anionic atoms:	5
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
5.199	48.2243	-2.3221

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
O2	NE2	GLN- 33	3.16	160.14	H-Bond (Protein Donor)	false
C4	CB	THR- 52	4.05	0	Hydrophobic	false
O3	OG1	THR- 52	2.95	154.42	H-Bond (Protein Donor)	false
O7	NE2	GLN- 54	2.96	124.47	H-Bond (Protein Donor)	false
O3	NE2	GLN- 54	2.69	152.02	H-Bond (Protein Donor)	false
C17	CG1	VAL- 66	3.71	0	Hydrophobic	false
C12	CB	ALA- 68	3.65	0	Hydrophobic	false
C15	CB	ALA- 68	3.77	0	Hydrophobic	false
C23	CD	ARG- 70	3.53	0	Hydrophobic	false
C24	CB	ARG- 70	3.6	0	Hydrophobic	false
DuAr	CZ	ARG- 70	3.4	13.55	Pi/Cation	false
C23	CB	GLU- 77	4	0	Hydrophobic	false
C6	CD2	LEU- 79	3.78	0	Hydrophobic	false
C15	CD2	LEU- 79	3.52	0	Hydrophobic	false
C16	CG	LEU- 79	4.35	0	Hydrophobic	false
C12	CD2	LEU- 79	3.96	0	Hydrophobic	false
S1	CD2	LEU- 79	3.73	0	Hydrophobic	false
C20	CD2	LEU- 79	4.41	0	Hydrophobic	false
C6	CE	MET- 81	4.14	0	Hydrophobic	false
C15	CE	MET- 81	3.9	0	Hydrophobic	false
C17	CB	MET- 81	3.72	0	Hydrophobic	false
C16	CG	MET- 81	3.9	0	Hydrophobic	false
C18	CZ	PHE- 83	3.54	0	Hydrophobic	false
O9	OH	TYR- 106	2.73	177.9	H-Bond (Protein Donor)	false
C8	CZ	PHE- 123	3.83	0	Hydrophobic	false
C10	CE1	PHE- 123	3.48	0	Hydrophobic	false
O7	OG	SER- 136	3.1	128.92	H-Bond (Protein Donor)	false