scPDB - 3kai entry

Protein Data Bank Entry:

PDB ID : 3kai

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2009-10-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
ID:	PIN1_HUMAN
AC:	Q13526
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	5.2.1.8

Chains:

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

Ligand binding site composition:

B-Factor:	29.038
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.189	307.125

% Hydrophobic	% Polar
45.05	54.95
According to VolSite

Ligand :

HET Code:	4FI
Formula:	C24H20N3O3
Molecular weight:	398.434 g/mol
DrugBank ID:	-
Buried Surface Area:	51.73 %
Polar Surface area:	87.05 Å2

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

Mass center Coordinates

X	Y	Z
39.5393	-16.9156	8.45477

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
C4	CD2	LEU- 61	3.5	0	Hydrophobic	false
O9	NZ	LYS- 63	3.18	176.97	H-Bond (Protein Donor)	false
O9	NZ	LYS- 63	3.18	0	Ionic (Protein Cationic)	false
C11	SG	CYS- 113	3.61	0	Hydrophobic	false
O8	N	SER- 114	3.42	168.86	H-Bond (Protein Donor)	false
O8	OG	SER- 114	3.47	156.35	H-Bond (Protein Donor)	false
C19	CB	SER- 114	3.97	0	Hydrophobic	false
C18	CB	SER- 115	3.62	0	Hydrophobic	false
C21	CB	ALA- 118	4.16	0	Hydrophobic	false
C1	CD1	LEU- 122	4.1	0	Hydrophobic	false
C23	CD2	LEU- 122	4.45	0	Hydrophobic	false
C24	CD2	LEU- 122	4.23	0	Hydrophobic	false
C29	CB	MET- 130	3.97	0	Hydrophobic	false
C30	SD	MET- 130	3.77	0	Hydrophobic	false
C27	CG	GLN- 131	3.72	0	Hydrophobic	false
C28	CG	GLN- 131	3.73	0	Hydrophobic	false
C29	CG	PHE- 134	3.49	0	Hydrophobic	false
C28	CG2	THR- 152	4.31	0	Hydrophobic	false
C3	CB	SER- 154	3.76	0	Hydrophobic	false