scPDB - 2z3u entry

Protein Data Bank Entry:

PDB ID : 2z3u

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2007-06-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450
ID:	Q83WG3_9ACTN
AC:	Q83WG3
Organism:	Streptomyces sp. TP-A0274
Reign:	Bacteria
TaxID:	171258
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.795
Number of residues:	37
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	2
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.792	891.000

% Hydrophobic	% Polar
64.39	35.61
According to VolSite

Ligand :

HET Code:	CRR
Formula:	C22H13N3O4
Molecular weight:	383.356 g/mol
DrugBank ID:	DB07588
Buried Surface Area:	78.14 %
Polar Surface area:	127.63 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-9.29362	-1.69483	-25.0003

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
O37	NH2	ARG- 67	2.96	134.34	H-Bond (Protein Donor)	false
C3	CG1	VAL- 94	4.13	0	Hydrophobic	false
C2	CG2	VAL- 94	4.31	0	Hydrophobic	false
C17	CG1	VAL- 99	4.41	0	Hydrophobic	false
C1	CD1	LEU- 182	4.42	0	Hydrophobic	false
N3	OE1	GLN- 183	3.01	150.09	H-Bond (Ligand Donor)	false
C2	CB	ALA- 185	4.12	0	Hydrophobic	false
O39	OG	SER- 186	2.69	162.53	H-Bond (Protein Donor)	false
C20	CB	SER- 186	3.95	0	Hydrophobic	false
O39	N	THR- 187	2.91	161.88	H-Bond (Protein Donor)	false
C16	CB	ALA- 254	3.95	0	Hydrophobic	false
C15	CG2	THR- 258	4.39	0	Hydrophobic	false
C13	CG1	VAL- 301	4.15	0	Hydrophobic	false
C14	CG2	VAL- 301	3.79	0	Hydrophobic	false
O37	N	THR- 305	3.22	149.54	H-Bond (Protein Donor)	false
C13	CG1	VAL- 402	4.36	0	Hydrophobic	false
N2	O	HOH- 644	3.2	145.79	H-Bond (Ligand Donor)	false