scPDB - 3bkk entry

Protein Data Bank Entry:

PDB ID : 3bkk

Resolution :2.170 Å

Experimental Method : X-ray

Deposition Date : 2007-12-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	14.081
Number of residues:	42
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.346	2136.375

% Hydrophobic	% Polar
32.23	67.77
According to VolSite

Ligand :

HET Code:	KAF
Formula:	C28H29N2O6
Molecular weight:	489.540 g/mol
DrugBank ID:	-
Buried Surface Area:	56.08 %
Polar Surface area:	138.79 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
45.9314	45.4512	45.8462

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
OXT	NE2	GLN- 281	2.89	154.82	H-Bond (Protein Donor)	false
OAA	NE2	HIS- 353	2.66	174.05	H-Bond (Protein Donor)	false
CAO	CB	SER- 355	3.83	0	Hydrophobic	false
OAC	N	ALA- 356	2.83	168.71	H-Bond (Protein Donor)	false
CAQ	CB	ALA- 356	4.36	0	Hydrophobic	false
OAF	OE2	GLU- 384	2.8	149.1	H-Bond (Ligand Donor)	false
CAQ	CB	HIS- 387	4.3	0	Hydrophobic	false
CB	CZ	PHE- 457	3.68	0	Hydrophobic	false
OXT	NZ	LYS- 511	2.76	149.42	H-Bond (Protein Donor)	false
OXT	NZ	LYS- 511	2.76	0	Ionic (Protein Cationic)	false
CAX	CE2	PHE- 512	4.38	0	Hydrophobic	false
OAA	NE2	HIS- 513	2.77	128.06	H-Bond (Protein Donor)	false
CAX	CG1	VAL- 518	4.46	0	Hydrophobic	false
CAP	CG1	VAL- 518	3.49	0	Hydrophobic	false
CAJ	CG2	VAL- 518	3.35	0	Hydrophobic	false
OXT	OH	TYR- 520	2.76	158.94	H-Bond (Protein Donor)	false
CB	CD2	TYR- 523	3.43	0	Hydrophobic	false
CAV	CE2	TYR- 523	4.38	0	Hydrophobic	false
OAE	ZN	ZN- 701	2.07	0	Metal Acceptor	false
OAF	ZN	ZN- 701	2.52	0	Metal Acceptor	false
NBA	O	HOH- 1081	3.08	153.36	H-Bond (Ligand Donor)	false