scPDB - 4usu entry

Protein Data Bank Entry:

PDB ID : 4usu

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2014-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenylate cyclase type 10
ID:	ADCYA_HUMAN
AC:	Q96PN6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.218
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.596	985.500

% Hydrophobic	% Polar
41.44	58.56
According to VolSite

Ligand :

HET Code:	APC
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB02596
Buried Surface Area:	66.3 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-17.7002	-34.1563	-2.46194

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
O3B	OG	SER- 49	3.32	164.7	H-Bond (Protein Donor)	false
O3G	N	GLY- 50	2.84	148.09	H-Bond (Protein Donor)	false
O1G	OG1	THR- 52	2.61	170.51	H-Bond (Protein Donor)	false
O3G	N	THR- 52	2.95	171.35	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 144	3.3	0	Ionic (Protein Cationic)	false
C1'	CE2	PHE- 338	4.18	0	Hydrophobic	false
C3'	CZ	PHE- 338	3.77	0	Hydrophobic	false
N6	O	VAL- 406	2.85	141.3	H-Bond (Ligand Donor)	false
O1G	ND2	ASN- 412	2.79	152.12	H-Bond (Protein Donor)	false
C5'	CB	ASN- 412	4.08	0	Hydrophobic	false
C4'	CB	ALA- 415	4.32	0	Hydrophobic	false
C1'	CB	ALA- 415	3.79	0	Hydrophobic	false
C4'	CD	ARG- 416	4.22	0	Hydrophobic	false
O2G	CA	CA- 1471	2.36	0	Metal Acceptor	false
O1B	CA	CA- 1471	2.49	0	Metal Acceptor	false
N7	O	HOH- 2173	2.82	139.69	H-Bond (Protein Donor)	false