scPDB - 3h3r entry

Protein Data Bank Entry:

PDB ID : 3h3r

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-04-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Collagen type IV alpha-3-binding protein
ID:	C43BP_HUMAN
AC:	Q9Y5P4
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.408
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.548	759.375

% Hydrophobic	% Polar
60.44	39.56
According to VolSite

Ligand :

HET Code:	14H
Formula:	C24H41NO3
Molecular weight:	391.587 g/mol
DrugBank ID:	-
Buried Surface Area:	70.51 %
Polar Surface area:	69.56 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	17

Mass center Coordinates

X	Y	Z
-2.34	0.153643	-7.58725

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
C1	CD	ARG- 442	3.76	0	Hydrophobic	false
C1	CH2	TRP- 445	4	0	Hydrophobic	false
N2	OE1	GLU- 446	3.37	151.42	H-Bond (Ligand Donor)	false
O1	OE1	GLU- 446	2.66	175.53	H-Bond (Ligand Donor)	false
C25	CG2	THR- 448	4.17	0	Hydrophobic	false
C29	CB	THR- 448	4.29	0	Hydrophobic	false
O1	NE2	GLN- 467	3.14	158.86	H-Bond (Protein Donor)	false
C31	CB	HIS- 469	4.18	0	Hydrophobic	false
C30	CG2	VAL- 472	3.4	0	Hydrophobic	false
C32	CZ3	TRP- 473	4.37	0	Hydrophobic	false
C31	CB	ARG- 478	4.37	0	Hydrophobic	false
C33	CG	ARG- 478	4.45	0	Hydrophobic	false
C34	CB	ARG- 478	3.92	0	Hydrophobic	false
C3	CZ	TYR- 482	3.81	0	Hydrophobic	false
O4	ND2	ASN- 504	2.75	156.47	H-Bond (Protein Donor)	false
C33	CB	ALA- 521	3.75	0	Hydrophobic	false
C5	CD1	ILE- 523	3.92	0	Hydrophobic	false
C8	CG2	ILE- 523	4.18	0	Hydrophobic	false
C10	CG2	VAL- 525	3.74	0	Hydrophobic	false
O21	OH	TYR- 553	2.65	149.76	H-Bond (Protein Donor)	false
C33	CG1	VAL- 557	3.92	0	Hydrophobic	false
C9	CG2	VAL- 557	3.93	0	Hydrophobic	false
C27	CB	GLU- 575	3.88	0	Hydrophobic	false
C26	CE1	TYR- 576	3.67	0	Hydrophobic	false
C27	CZ	TYR- 576	4.3	0	Hydrophobic	false
C23	CE1	TYR- 576	4.11	0	Hydrophobic	false
C22	CD1	PHE- 579	3.75	0	Hydrophobic	false
C23	CD2	PHE- 579	4.2	0	Hydrophobic	false
C24	CB	PHE- 579	3.79	0	Hydrophobic	false