scPDB - 4bzr entry

Protein Data Bank Entry:

PDB ID : 4bzr

Resolution :1.840 Å

Experimental Method : X-ray

Deposition Date : 2013-07-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.130	7.540	7.540	0.420	7.960	2

List of CHEMBLId :

CHEMBL1233799

Binding Site :

Uniprot Annotation

Name:	Angiotensin-converting enzyme
ID:	ACE_HUMAN
AC:	P12821
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.2.1

Chains:

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

Ligand binding site composition:

B-Factor:	19.269
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.376	2082.375

% Hydrophobic	% Polar
35.98	64.02
According to VolSite

Ligand :

HET Code:	K26
Formula:	C25H32N3O8P
Molecular weight:	533.511 g/mol
DrugBank ID:	-
Buried Surface Area:	58.77 %
Polar Surface area:	200.76 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	5
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
-12.5865	-3.65292	14.7316

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
OAK	NE2	HIS- 353	3.36	132.32	H-Bond (Protein Donor)	false
CAC	CB	SER- 355	4.1	0	Hydrophobic	false
CAR	CB	SER- 355	3.8	0	Hydrophobic	false
O	N	ALA- 356	2.88	164.11	H-Bond (Protein Donor)	false
N	O	ALA- 356	3.1	164.96	H-Bond (Ligand Donor)	false
CAC	CE2	TRP- 357	3.85	0	Hydrophobic	false
CAT	CE3	TRP- 357	4.11	0	Hydrophobic	false
CAA	CZ3	TRP- 357	3.86	0	Hydrophobic	false
CAB	CB	ASP- 358	4.04	0	Hydrophobic	false
OAD	N	ASP- 358	2.76	171.96	H-Bond (Protein Donor)	false
CAB	CZ	TYR- 360	3.75	0	Hydrophobic	false
CB	CB	HIS- 387	4.48	0	Hydrophobic	false
DuAr	DuAr	HIS- 410	3.72	0	Aromatic Face/Face	false
CE1	CB	HIS- 410	3.88	0	Hydrophobic	false
CAV	CE2	PHE- 512	4.46	0	Hydrophobic	false
CAS	CG1	VAL- 518	3.65	0	Hydrophobic	false
CBF	CG2	VAL- 518	4.27	0	Hydrophobic	false
CAO	CG2	VAL- 518	3.54	0	Hydrophobic	false
OAG	OH	TYR- 523	2.55	163.29	H-Bond (Protein Donor)	false
OAJ	ZN	ZN- 1630	2.26	0	Metal Acceptor	false
OAG	ZN	ZN- 1630	2.33	0	Metal Acceptor	false
NAY	O	HOH- 2252	3.08	168.88	H-Bond (Ligand Donor)	false