scPDB - 1p31 entry

Protein Data Bank Entry:

PDB ID : 1p31

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2003-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-N-acetylmuramate--L-alanine ligase
ID:	MURC_HAEIN
AC:	P45066
Organism:	Haemophilus influenzae
Reign:	Bacteria
TaxID:	71421
EC Number:	6.3.2.8

Chains:

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

Ligand binding site composition:

B-Factor:	10.941
Number of residues:	48
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.360	961.875

% Hydrophobic	% Polar
29.82	70.18
According to VolSite

Ligand :

HET Code:	EPU
Formula:	C20H26N3O19P2
Molecular weight:	674.377 g/mol
DrugBank ID:	-
Buried Surface Area:	57.5 %
Polar Surface area:	354.82 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	3
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
5.22395	35.5022	1.37661

Binding mode :

What is Poseview ?

2D View
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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
O1A	N	ALA- 29	2.69	154.23	H-Bond (Protein Donor)	false
O1B	N	GLY- 30	2.76	131.16	H-Bond (Protein Donor)	false
O1B	N	MET- 31	2.72	167.9	H-Bond (Protein Donor)	false
O2D	OD2	ASP- 49	2.7	155.71	H-Bond (Ligand Donor)	false
O3D	OD1	ASP- 49	2.64	155.56	H-Bond (Ligand Donor)	false
O2U	N	ILE- 50	3.25	132.22	H-Bond (Protein Donor)	false
C2D	CG1	ILE- 50	4.22	0	Hydrophobic	false
N3U	NE2	HIS- 70	2.77	160.69	H-Bond (Ligand Donor)	false
O3A	OG	SER- 84	3.4	128.84	H-Bond (Protein Donor)	false
O2B	OG	SER- 84	2.73	169.2	H-Bond (Protein Donor)	false
C8	CB	SER- 85	4.32	0	Hydrophobic	false
C8	CB	ALA- 86	4.07	0	Hydrophobic	false
C5D	CB	ALA- 86	3.68	0	Hydrophobic	false
C1	CD	ARG- 107	3.89	0	Hydrophobic	false
C6	CG	GLU- 173	4.48	0	Hydrophobic	false
C4	CB	ASP- 175	4.43	0	Hydrophobic	false
O1E	MG	MG- 601	2.12	0	Metal Acceptor	false
O4U	O	HOH- 619	2.82	168.5	H-Bond (Protein Donor)	false