scPDB - 3ffp entry

Protein Data Bank Entry:

PDB ID : 3ffp

Resolution :1.810 Å

Experimental Method : X-ray

Deposition Date : 2008-12-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.140	7.140	7.140	0.000	7.140	1

List of CHEMBLId :

CHEMBL455271

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 2
ID:	CAH2_HUMAN
AC:	P00918
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.2.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	6.750
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.601	394.875

% Hydrophobic	% Polar
52.99	47.01
According to VolSite

Ligand :

HET Code:	LC1
Formula:	C10H8N4O2S2
Molecular weight:	280.326 g/mol
DrugBank ID:	DB08083
Buried Surface Area:	60.45 %
Polar Surface area:	138.35 Å2

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

Mass center Coordinates

X	Y	Z
-5.37333	4.40506	14.3292

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
SAI	CD1	ILE- 91	3.74	0	Hydrophobic	false
CAE	CG2	VAL- 121	3.8	0	Hydrophobic	false
DuAr	DuAr	PHE- 131	3.73	0	Aromatic Face/Face	false
CAK	CD2	LEU- 198	3.77	0	Hydrophobic	false
OAJ	N	THR- 199	2.82	154.83	H-Bond (Protein Donor)	false
NAB	OG1	THR- 199	2.82	154.16	H-Bond (Ligand Donor)	false
CAK	CB	THR- 200	4.32	0	Hydrophobic	false
NAB	ZN	ZN- 262	2.05	0	Metal Acceptor	false