Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3H8B

A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 9)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0006508	biological_process	proteolysis
A	0008234	molecular_function	cysteine-type peptidase activity
B	0006508	biological_process	proteolysis
B	0008234	molecular_function	cysteine-type peptidase activity
C	0006508	biological_process	proteolysis
C	0008234	molecular_function	cysteine-type peptidase activity
D	0006508	biological_process	proteolysis
D	0008234	molecular_function	cysteine-type peptidase activity
E	0006508	biological_process	proteolysis
E	0008234	molecular_function	cysteine-type peptidase activity
F	0006508	biological_process	proteolysis
F	0008234	molecular_function	cysteine-type peptidase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NSY A 300

Chain	Residue
A	GLN19
A	GLY67
A	GLY68
A	LEU69
A	MET70
A	ALA135
A	ALA138
A	GLY139
A	HIS140
A	GLU141
A	LEU144
A	GLY20
A	PHE145
A	MET161
A	ASP162
A	HIS163
A	GLY164
A	TRP189
A	TRP189
A	HOH221
A	HOH271
A	HOH470
A	GLN21
E	ARG8
E	HOH247
A	GLN21
A	CYS22
A	GLY23
A	CYS25
A	GLY61
A	GLU63

site_id	AC2
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NSY B 400

Chain	Residue
B	GLN19
B	GLY20
B	GLN21
B	GLN21
B	CYS22
B	GLY23
B	CYS25
B	GLY61
B	GLU63
B	GLY67
B	GLY68
B	LEU69
B	MET70
B	ALA135
B	ALA138
B	GLY139
B	GLU141
B	LEU144
B	PHE145
B	MET161
B	ASP162
B	HIS163
B	GLY164
B	TRP189
B	TRP189
B	HOH221
B	HOH245
B	HOH377
B	HOH526
B	HOH562
F	ARG8

site_id	AC3
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NSY C 500

Chain	Residue
C	GLN19
C	GLN21
C	CYS22
C	GLY23
C	CYS25
C	GLY61
C	GLU63
C	GLY67
C	GLY68
C	LEU69
C	MET70
C	ALA135
C	ALA138
C	GLY139
C	GLU141
C	LEU144
C	PHE145
C	MET161
C	ASP162
C	HIS163
C	GLY164
C	TRP189
C	HOH222
C	HOH512
D	ARG8
D	GLU9
D	GLY11
F	GLY20
F	GLN21
F	TRP189
F	NSY800

site_id	AC4
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NSY D 600

Chain	Residue
D	GLY23
D	CYS25
D	GLY61
D	GLU63
D	GLY67
D	GLY68
D	LEU69
D	MET70
D	ALA135
D	ALA138
D	GLY139
D	GLU141
D	LEU144
D	PHE145
D	MET161
D	ASP162
D	HIS163
D	GLY164
D	TRP189
D	HOH221
D	HOH543
E	GLY20
E	GLN21
E	TRP189
E	NSY700
C	ARG8
C	GLU9
C	GLY11
D	GLN19
D	GLN21
D	CYS22

site_id	AC5
Number of Residues	33
Details	BINDING SITE FOR RESIDUE NSY E 700

Chain	Residue
A	ARG8
A	GLU9
A	GLY11
D	GLY20
D	GLN21
D	NSY600
E	GLN19
E	GLN21
E	CYS22
E	GLY23
E	CYS25
E	GLY61
E	GLU63
E	ASN66
E	GLY67
E	GLY68
E	LEU69
E	MET70
E	ALA135
E	ALA138
E	GLY139
E	HIS140
E	GLU141
E	LEU144
E	PHE145
E	MET161
E	ASP162
E	HIS163
E	GLY164
E	TRP189
E	HOH221
E	HOH238
E	HOH279

site_id	AC6
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NSY F 800

Chain	Residue
B	ARG8
B	GLU9
B	GLY11
C	GLY20
C	GLN21
C	TRP189
C	NSY500
F	GLN19
F	GLN21
F	CYS22
F	GLY23
F	CYS25
F	GLY61
F	GLU63
F	ASN66
F	GLY67
F	GLY68
F	LEU69
F	MET70
F	ALA135
F	ALA138
F	GLY139
F	HIS140
F	GLU141
F	LEU144
F	PHE145
F	MET161
F	ASP162
F	HIS163
F	GLY164
F	TRP189
F	HOH247

Functional Information from PROSITE/UniProt

site_id	PS00139
Number of Residues	12
Details	THIOL_PROTEASE_CYS Eukaryotic thiol (cysteine) proteases cysteine active site. QGqCGSCWAfSA

Chain	Residue	Details
A	GLN19-ALA30

site_id	PS00639
Number of Residues	11
Details	THIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. MDHGVLVVGYG

Chain	Residue	Details
A	MET161-GLY171

site_id	PS00640
Number of Residues	20
Details	THIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YWLvKNSWgeeWGmgGYVkM

Chain	Residue	Details
A	TYR182-MET201

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	6
Details	ACT_SITE: ACT_SITE => ECO:0000305\|PubMed:9468501

Chain	Residue	Details
A	CYS25
B	CYS25
C	CYS25
D	CYS25
E	CYS25
F	CYS25

site_id	SWS_FT_FI2
Number of Residues	12
Details	ACT_SITE:

Chain	Residue	Details
A	HIS163
E	ASN187
F	HIS163
F	ASN187
A	ASN187
B	HIS163
B	ASN187
C	HIS163
C	ASN187
D	HIS163
D	ASN187
E	HIS163

site_id	SWS_FT_FI3
Number of Residues	6
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269\|PubMed:12754519, ECO:0000269\|PubMed:16335952, ECO:0000269\|PubMed:19159218

Chain	Residue	Details
A	ASN108
B	ASN108
C	ASN108
D	ASN108
E	ASN108
F	ASN108

Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
A	ASN187
A	CYS25
A	HIS163

site_id	CSA10
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
D	GLN19
D	CYS25
D	HIS163

site_id	CSA11
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
E	GLN19
E	CYS25
E	HIS163

site_id	CSA12
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
F	GLN19
F	CYS25
F	HIS163

site_id	CSA13
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
A	ASN187
A	GLN19
A	HIS163

site_id	CSA14
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
B	ASN187
B	GLN19
B	HIS163

site_id	CSA15
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
C	ASN187
C	GLN19
C	HIS163

site_id	CSA16
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
D	ASN187
D	GLN19
D	HIS163

site_id	CSA17
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
E	ASN187
E	GLN19
E	HIS163

site_id	CSA18
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
F	ASN187
F	GLN19
F	HIS163

site_id	CSA2
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
B	ASN187
B	CYS25
B	HIS163

site_id	CSA3
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
C	ASN187
C	CYS25
C	HIS163

site_id	CSA4
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
D	ASN187
D	CYS25
D	HIS163

site_id	CSA5
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
E	ASN187
E	CYS25
E	HIS163

site_id	CSA6
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
F	ASN187
F	CYS25
F	HIS163

site_id	CSA7
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
A	GLN19
A	CYS25
A	HIS163

site_id	CSA8
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
B	GLN19
B	CYS25
B	HIS163

site_id	CSA9
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
C	GLN19
C	CYS25
C	HIS163

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)