scPDB - 4ihl entry

Protein Data Bank Entry:

PDB ID : 4ihl

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2012-12-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	14-3-3 protein zeta/delta
ID:	1433Z_HUMAN
AC:	P63104
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	89 %
P	11 %

Ligand binding site composition:

B-Factor:	43.406
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	K

Cavity properties

Ligandability	Volume (Å3)
0.697	725.625

% Hydrophobic	% Polar
42.33	57.67
According to VolSite

Ligand :

HET Code:	1F5
Formula:	C33H50O11
Molecular weight:	622.743 g/mol
DrugBank ID:	-
Buried Surface Area:	49.31 %
Polar Surface area:	137.83 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	7
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
11.6807	10.9557	17.1147

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
CBB	CB	ASN- 42	4.5	0	Hydrophobic	false
CBD	CB	ASN- 42	3.59	0	Hydrophobic	false
CAU	CB	ASN- 42	3.84	0	Hydrophobic	false
CBD	CD2	LEU- 43	3.74	0	Hydrophobic	false
CBB	CG2	VAL- 46	4.21	0	Hydrophobic	false
CBD	CG2	VAL- 46	4.06	0	Hydrophobic	false
CAO	CG2	VAL- 46	4.33	0	Hydrophobic	false
CAU	CG2	VAL- 46	4.02	0	Hydrophobic	false
CAD	CE1	PHE- 117	3.75	0	Hydrophobic	false
CAI	CE1	PHE- 117	3.6	0	Hydrophobic	false
CAK	CE2	PHE- 117	3.75	0	Hydrophobic	false
CAG	CD	LYS- 120	4.14	0	Hydrophobic	false
CAK	CD	LYS- 120	3.93	0	Hydrophobic	false
OAJ	NZ	LYS- 120	2.88	161.73	H-Bond (Protein Donor)	false
CAK	CG	MET- 121	3.53	0	Hydrophobic	false
CAC	CB	PRO- 165	4.24	0	Hydrophobic	false
CAG	CG1	ILE- 166	4.36	0	Hydrophobic	false
CAD	CG1	ILE- 166	3.85	0	Hydrophobic	false
OBK	OD2	ASP- 213	2.52	149.6	H-Bond (Ligand Donor)	false
OAA	OD2	ASP- 213	2.83	162.7	H-Bond (Ligand Donor)	false
CAT	CB	ASP- 213	4.15	0	Hydrophobic	false
CAT	CD2	LEU- 216	4.43	0	Hydrophobic	false
CAT	CD1	ILE- 217	4.38	0	Hydrophobic	false
CAF	CD1	ILE- 217	4.1	0	Hydrophobic	false
CAT	CG	PRO- 261	4.49	0	Hydrophobic	false
CAS	CG2	VAL- 263	3.82	0	Hydrophobic	false
CBN	CG1	VAL- 263	3.71	0	Hydrophobic	false
CBB	CG2	VAL- 263	3.47	0	Hydrophobic	false
CAO	CG2	VAL- 263	3.74	0	Hydrophobic	false