scPDB - 4hw3 entry

Protein Data Bank Entry:

PDB ID : 4hw3

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-11-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.500	6.500	6.500	0.000	6.500	1

List of CHEMBLId :

CHEMBL2314173

Binding Site :

Uniprot Annotation

Name:	Induced myeloid leukemia cell differentiation protein Mcl-1
ID:	MCL1_HUMAN
AC:	Q07820
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
D	7 %
F	93 %

Ligand binding site composition:

B-Factor:	41.131
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.140	1552.500

% Hydrophobic	% Polar
54.57	45.43
According to VolSite

Ligand :

HET Code:	19G
Formula:	C20H18ClO3S
Molecular weight:	373.873 g/mol
DrugBank ID:	-
Buried Surface Area:	69 %
Polar Surface area:	77.59 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
74.32	-21.3962	39.4209

Binding mode :

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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
CAH	CB	ALA- 227	4.23	0	Hydrophobic	false
CAF	CG	MET- 231	3.93	0	Hydrophobic	false
CAA	CD1	LEU- 235	3.96	0	Hydrophobic	false
CL	CD1	LEU- 235	4.35	0	Hydrophobic	false
CL	CD1	LEU- 246	3.59	0	Hydrophobic	false
CAA	CB	VAL- 249	4.44	0	Hydrophobic	false
CAA	CB	MET- 250	4.46	0	Hydrophobic	false
CL	CE	MET- 250	3.95	0	Hydrophobic	false
CAB	CE	MET- 250	3.96	0	Hydrophobic	false
CAU	CG	MET- 250	3.54	0	Hydrophobic	false
CAY	CG1	VAL- 253	4.05	0	Hydrophobic	false
CAM	CG1	VAL- 253	3.76	0	Hydrophobic	false
CAL	CB	PHE- 254	3.82	0	Hydrophobic	false
OAC	CZ	ARG- 263	3.82	0	Ionic (Protein Cationic)	false
OAD	CZ	ARG- 263	3.21	0	Ionic (Protein Cationic)	false
OAC	NE	ARG- 263	3.17	123.6	H-Bond (Protein Donor)	false
OAD	NH2	ARG- 263	2.96	134.11	H-Bond (Protein Donor)	false
OAD	NE	ARG- 263	2.6	159.13	H-Bond (Protein Donor)	false
S	CG2	THR- 266	4.45	0	Hydrophobic	false
CAY	CG2	THR- 266	4.26	0	Hydrophobic	false
CAN	CG2	THR- 266	3.83	0	Hydrophobic	false
CAM	CD1	LEU- 267	3.97	0	Hydrophobic	false
CAL	CB	LEU- 267	4.08	0	Hydrophobic	false
CAK	CD1	LEU- 267	3.83	0	Hydrophobic	false
CAA	CE2	PHE- 270	4.22	0	Hydrophobic	false
CL	CE2	PHE- 270	4.01	0	Hydrophobic	false
CAB	CD2	PHE- 270	3.95	0	Hydrophobic	false
CAK	CB	PHE- 270	4.3	0	Hydrophobic	false
CAG	CG	PHE- 270	3.47	0	Hydrophobic	false
CAB	CD1	LEU- 290	3.97	0	Hydrophobic	false
CAB	CD1	ILE- 294	3.65	0	Hydrophobic	false