scPDB - 4a1z entry

Protein Data Bank Entry:

PDB ID : 4a1z

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2011-09-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Kinesin-like protein KIF11
ID:	KIF11_HUMAN
AC:	P52732
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	93 %
B	7 %

Ligand binding site composition:

B-Factor:	15.116
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.571	1954.125

% Hydrophobic	% Polar
38.34	61.66
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	56.68 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
19.1145	7.2667	31.1982

Binding mode :

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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
C3'	CD	LYS- 34	4.09	0	Hydrophobic	false
O3'	NZ	LYS- 34	2.77	139.11	H-Bond (Protein Donor)	false
O3B	N	GLY- 108	2.58	168.91	H-Bond (Protein Donor)	false
O3A	N	GLY- 110	2.87	144.3	H-Bond (Protein Donor)	false
O2B	N	LYS- 111	2.68	150.6	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 111	3.03	162.49	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 111	3.03	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 111	3.92	0	Ionic (Protein Cationic)	false
O1B	N	THR- 112	2.96	156.59	H-Bond (Protein Donor)	false
O2A	N	PHE- 113	2.69	143.86	H-Bond (Protein Donor)	false
C2'	CD1	PHE- 113	3.83	0	Hydrophobic	false
DuAr	DuAr	PHE- 113	3.68	0	Aromatic Face/Face	false
O2'	OE2	GLU- 118	2.76	153.09	H-Bond (Ligand Donor)	false
O1B	MG	MG- 1365	2.38	0	Metal Acceptor	false