scPDB - 1zq5 entry

Protein Data Bank Entry:

PDB ID : 1zq5

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2005-05-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.160	8.160	8.160	0.000	8.160	2

List of CHEMBLId :

CHEMBL521703

Binding Site :

Uniprot Annotation

Name:	Aldo-keto reductase family 1 member C3
ID:	AK1C3_HUMAN
AC:	P42330
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:	9.762
Number of residues:	35
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.376	661.500

% Hydrophobic	% Polar
68.88	31.12
According to VolSite

Ligand :

HET Code:	E04
Formula:	C25H33NO3
Molecular weight:	395.534 g/mol
DrugBank ID:	DB07700
Buried Surface Area:	65.76 %
Polar Surface area:	69.39 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	5
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
32.6141	26.5133	15.9707

Binding mode :

What is Poseview ?

2D View
3D View

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
C8	CD2	LEU- 54	4.19	0	Hydrophobic	false
C3	CD1	LEU- 54	3.95	0	Hydrophobic	false
C5	CD2	LEU- 54	3.98	0	Hydrophobic	false
C18	CZ3	TRP- 86	3.96	0	Hydrophobic	false
C11	CH2	TRP- 86	3.86	0	Hydrophobic	false
O26	OG	SER- 118	2.77	171.26	H-Bond (Protein Donor)	false
C18	CB	SER- 118	4.35	0	Hydrophobic	false
C23	CE	MET- 120	4.48	0	Hydrophobic	false
C12	CE	MET- 120	3.96	0	Hydrophobic	false
C24	CE	MET- 120	3.51	0	Hydrophobic	false
C2	CB	SER- 129	4.44	0	Hydrophobic	false
N28	OG	SER- 129	2.97	169.23	H-Bond (Ligand Donor)	false
C25	CB	ASN- 167	3.98	0	Hydrophobic	false
C16	CZ	TYR- 216	4.35	0	Hydrophobic	false
O29	NH1	ARG- 226	3.45	129.26	H-Bond (Protein Donor)	false
C9	CZ2	TRP- 227	4.12	0	Hydrophobic	false
C5	CZ2	TRP- 227	3.38	0	Hydrophobic	false
C6	CE2	TRP- 227	3.87	0	Hydrophobic	false
C14	CD1	PHE- 306	4.02	0	Hydrophobic	false
C15	CE1	PHE- 306	3.75	0	Hydrophobic	false
C16	CD1	PHE- 306	4.28	0	Hydrophobic	false
C7	CE1	PHE- 306	3.8	0	Hydrophobic	false
C22	CB	PHE- 306	3.74	0	Hydrophobic	false
C24	CD1	PHE- 311	3.8	0	Hydrophobic	false
C22	CE1	PHE- 311	4.01	0	Hydrophobic	false
C23	CZ	PHE- 311	3.62	0	Hydrophobic	false
C12	CD2	PHE- 311	3.9	0	Hydrophobic	false
C24	CD1	TYR- 317	3.73	0	Hydrophobic	false
C25	CG	PRO- 318	3.82	0	Hydrophobic	false
C24	CG	PRO- 318	4.27	0	Hydrophobic	false
C25	CZ	TYR- 319	3.64	0	Hydrophobic	false
C15	C4N	NAP- 600	3.89	0	Hydrophobic	false