scPDB - 4klr entry

Protein Data Bank Entry:

PDB ID : 4klr

Resolution :2.180 Å

Experimental Method : X-ray

Deposition Date : 2013-05-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ferrochelatase, mitochondrial
ID:	HEMH_HUMAN
AC:	P22830
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.99.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	48.205
Number of residues:	24
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.788	1761.750

% Hydrophobic	% Polar
52.11	47.89
According to VolSite

Ligand :

HET Code:	CHD
Formula:	C24H39O5
Molecular weight:	407.563 g/mol
DrugBank ID:	DB02659
Buried Surface Area:	17.19 %
Polar Surface area:	100.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
5.86934	21.6624	2.61238

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
C16	CE2	PHE- 93	4.44	0	Hydrophobic	false
C18	CE2	PHE- 93	4.46	0	Hydrophobic	false
C6	CB	MET- 99	4.24	0	Hydrophobic	false
C8	SD	MET- 99	4.43	0	Hydrophobic	false
C15	SD	MET- 99	4.12	0	Hydrophobic	false
C18	SD	MET- 99	4.06	0	Hydrophobic	false
C19	CB	MET- 99	4.38	0	Hydrophobic	false
C7	CD2	LEU- 101	4.2	0	Hydrophobic	false
C15	CD2	LEU- 101	3.42	0	Hydrophobic	false
O26	CZ	ARG- 114	3.6	0	Ionic (Protein Cationic)	false
C23	CD	ARG- 115	3.79	0	Hydrophobic	false
O26	NH1	ARG- 115	3.29	145.85	H-Bond (Protein Donor)	false
C1	CB	PRO- 266	3.44	0	Hydrophobic	false
C19	CG	PRO- 266	3.92	0	Hydrophobic	false
C3	CB	SER- 268	4.28	0	Hydrophobic	false
C21	CB	VAL- 305	3.46	0	Hydrophobic	false
C2	CG	MET- 308	3.66	0	Hydrophobic	false
C11	CZ2	TRP- 310	4.21	0	Hydrophobic	false
O12	O	HOH- 758	2.59	163.64	H-Bond (Protein Donor)	false