scPDB - 1pw1 entry

Protein Data Bank Entry:

PDB ID : 1pw1

Resolution :1.200 Å

Experimental Method : X-ray

Deposition Date : 2003-06-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	D-alanyl-D-alanine carboxypeptidase
ID:	DAC_STRSR
AC:	P15555
Organism:	Streptomyces sp.
Reign:	Bacteria
TaxID:	31952
EC Number:	3.4.16.4

Chains:

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

Ligand binding site composition:

B-Factor:	10.818
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.546	570.375

% Hydrophobic	% Polar
37.28	62.72
According to VolSite

Ligand :

HET Code:	HEL
Formula:	C17H25N4O7S
Molecular weight:	429.468 g/mol
DrugBank ID:	DB03820
Buried Surface Area:	63.33 %
Polar Surface area:	211.7 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
20.3057	-13.6282	39.1297

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
O29	N	SER- 62	2.86	135.8	H-Bond (Protein Donor)	false
C11	CE2	PHE- 120	4.4	0	Hydrophobic	false
C13	CD2	PHE- 120	3.56	0	Hydrophobic	false
N23	O	PHE- 120	2.69	150.75	H-Bond (Ligand Donor)	false
N23	OG1	THR- 123	2.7	172.04	H-Bond (Ligand Donor)	false
S1	CE2	TYR- 159	4.44	0	Hydrophobic	false
C25	CE1	TYR- 159	3.93	0	Hydrophobic	false
O10	ND2	ASN- 161	2.72	160.87	H-Bond (Protein Donor)	false
C11	CH2	TRP- 233	3.5	0	Hydrophobic	false
O27	CZ	ARG- 285	3.72	0	Ionic (Protein Cationic)	false
O27	NH2	ARG- 285	2.92	170.24	H-Bond (Protein Donor)	false
O28	OG1	THR- 299	2.51	161.26	H-Bond (Protein Donor)	false
S1	CB	THR- 301	4.48	0	Hydrophobic	false
C14	CG2	THR- 301	3.84	0	Hydrophobic	false
C24	CB	THR- 301	4.42	0	Hydrophobic	false
N8	O	THR- 301	2.83	166.89	H-Bond (Ligand Donor)	false
O29	N	THR- 301	2.79	169.97	H-Bond (Protein Donor)	false
O17	OG	SER- 326	2.53	165.66	H-Bond (Protein Donor)	false
O18	N	ASN- 327	2.81	124.2	H-Bond (Protein Donor)	false