scPDB - 1g05 entry

Protein Data Bank Entry:

PDB ID : 1g05

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2000-10-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Stromelysin-1
ID:	MMP3_HUMAN
AC:	P08254
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24.17

Chains:

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

Ligand binding site composition:

B-Factor:	39.304
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.959	729.000

% Hydrophobic	% Polar
45.83	54.17
According to VolSite

Ligand :

HET Code:	BBH
Formula:	C19H21N3O6S
Molecular weight:	419.452 g/mol
DrugBank ID:	DB04140
Buried Surface Area:	53.85 %
Polar Surface area:	124.63 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
3.30576	50.1529	53.3532

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
C9	CB	ASN- 662	4.15	0	Hydrophobic	false
C14	CG2	VAL- 663	4.32	0	Hydrophobic	false
C6	CB	LEU- 664	4.34	0	Hydrophobic	false
C1	CD1	LEU- 664	4.04	0	Hydrophobic	false
O10	N	LEU- 664	2.74	164.54	H-Bond (Protein Donor)	false
O10	N	ALA- 665	3.44	145.11	H-Bond (Protein Donor)	false
NA	O	ALA- 665	3.3	155.86	H-Bond (Ligand Donor)	false
C5	CG1	VAL- 698	3.63	0	Hydrophobic	false
C8	CB	HIS- 701	3.53	0	Hydrophobic	false
C4	CB	HIS- 701	3.77	0	Hydrophobic	false
C8	CD1	LEU- 718	4.29	0	Hydrophobic	false
C16	CD2	LEU- 722	3.85	0	Hydrophobic	false
C8	CD1	TYR- 723	4.2	0	Hydrophobic	false
C3	CB	TYR- 723	3.8	0	Hydrophobic	false
OB	ZN	ZN- 801	2.24	0	Metal Acceptor	false