scPDB - 1kr5 entry

Protein Data Bank Entry:

PDB ID : 1kr5

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2002-01-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein-L-isoaspartate(D-aspartate) O-methyltransferase
ID:	PIMT_HUMAN
AC:	P22061
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.77

Chains:

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

Ligand binding site composition:

B-Factor:	42.723
Number of residues:	44
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.022	553.500

% Hydrophobic	% Polar
51.83	48.17
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	76.14 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
6.80677	-2.545	18.0916

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
SD	CB	ALA- 56	4.47	0	Hydrophobic	false
C3'	CB	ALA- 56	3.63	0	Hydrophobic	false
O	N	SER- 59	3	162.44	H-Bond (Protein Donor)	false
O	NE2	HIS- 64	2.98	156.81	H-Bond (Protein Donor)	false
OXT	OG	SER- 88	2.68	169.92	H-Bond (Protein Donor)	false
OXT	N	SER- 88	2.94	157.01	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 109	2.73	168.22	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 109	2.8	152.6	H-Bond (Ligand Donor)	false
O2'	NE2	HIS- 110	3.14	120.02	H-Bond (Protein Donor)	false
N3	N	HIS- 110	3.35	142.89	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 110	3.59	0	Aromatic Face/Face	false
C3'	CD1	LEU- 114	4.49	0	Hydrophobic	false
N6	OD1	ASP- 141	3.13	174.79	H-Bond (Ligand Donor)	false
N1	N	GLY- 142	2.76	143.81	H-Bond (Protein Donor)	false
C5'	CB	VAL- 213	4.28	0	Hydrophobic	false
N7	N	THR- 216	3.4	124.77	H-Bond (Protein Donor)	false
N6	O	THR- 216	2.92	134.83	H-Bond (Ligand Donor)	false
O2'	NE2	GLN- 221	2.87	146.72	H-Bond (Protein Donor)	false
N	O	HOH- 304	2.79	161.98	H-Bond (Ligand Donor)	false