scPDB - 4hw2 entry

Protein Data Bank Entry:

PDB ID : 4hw2

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-11-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.260	7.260	7.260	0.000	7.260	2

List of CHEMBLId :

CHEMBL2314209

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
E	15 %
F	85 %

Ligand binding site composition:

B-Factor:	45.443
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.662	742.500

% Hydrophobic	% Polar
67.73	32.27
According to VolSite

Ligand :

HET Code:	19H
Formula:	C20H18Cl2NO3
Molecular weight:	391.268 g/mol
DrugBank ID:	-
Buried Surface Area:	77 %
Polar Surface area:	65.15 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
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
20.6219	-24.9294	-23.8058

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
OAD	NZ	LYS- 194	3.42	129.44	H-Bond (Protein Donor)	false
OAD	NZ	LYS- 194	3.42	0	Ionic (Protein Cationic)	false
CAK	CB	THR- 196	3.84	0	Hydrophobic	false
OAD	CZ	ARG- 207	3.64	0	Ionic (Protein Cationic)	false
CL2	CB	ALA- 227	4.28	0	Hydrophobic	false
CL2	CD1	PHE- 228	3.63	0	Hydrophobic	false
CAG	CE1	PHE- 228	3.45	0	Hydrophobic	false
CL2	CB	MET- 231	3.46	0	Hydrophobic	false
CAT	CE	MET- 231	3.44	0	Hydrophobic	false
CAA	CD1	LEU- 235	4.17	0	Hydrophobic	false
CL1	CD1	LEU- 235	4.21	0	Hydrophobic	false
CL1	CD1	LEU- 246	3.91	0	Hydrophobic	false
CAA	CG1	VAL- 249	3.94	0	Hydrophobic	false
CL1	CG	MET- 250	3.73	0	Hydrophobic	false
CAR	CG	MET- 250	3.44	0	Hydrophobic	false
CAV	CG	MET- 250	3.24	0	Hydrophobic	false
CAM	CG1	VAL- 253	3.78	0	Hydrophobic	false
CAY	CG1	VAL- 253	3.75	0	Hydrophobic	false
CAM	CB	PHE- 254	3.83	0	Hydrophobic	false
CAL	CD2	PHE- 254	3.47	0	Hydrophobic	false
OAC	NH2	ARG- 263	2.72	156.1	H-Bond (Protein Donor)	false
OAC	NE	ARG- 263	3.1	135.91	H-Bond (Protein Donor)	false
OAC	CZ	ARG- 263	3.31	0	Ionic (Protein Cationic)	false
CAN	CG2	THR- 266	3.83	0	Hydrophobic	false
CAZ	CG2	THR- 266	3.78	0	Hydrophobic	false
CAM	CD1	LEU- 267	3.79	0	Hydrophobic	false
CAL	CB	LEU- 267	3.86	0	Hydrophobic	false
CAJ	CD1	LEU- 267	3.75	0	Hydrophobic	false
CAA	CE2	PHE- 270	4.34	0	Hydrophobic	false
CL1	CE2	PHE- 270	4.19	0	Hydrophobic	false
CAJ	CB	PHE- 270	4.15	0	Hydrophobic	false
CAG	CB	PHE- 270	3.98	0	Hydrophobic	false
CAS	CD2	PHE- 270	3.44	0	Hydrophobic	false
CAB	CD1	LEU- 290	4.37	0	Hydrophobic	false
CAB	CD1	ILE- 294	3.98	0	Hydrophobic	false