3LXS

Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483)

Replaces:  2EFM

Functional Information from GO Data

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	20
Details	BINDING SITE FOR RESIDUE 4MC A 216

Chain	Residue
A	GLN19
A	MET145
A	LEU160
A	ASP161
A	HIS162
A	TRP184
A	GLU208
A	EDO227
A	HOH247
A	HOH355
C	ASP161
A	GLY23
C	4MC216
A	CYS25
A	TRP26
A	CYS63
A	SER64
A	GLY65
A	GLY66
A	LEU67

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 221

Chain	Residue
A	LYS17
A	ASP18
A	GLU50
A	HOH298
A	HOH463

---

site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 222

Chain	Residue
A	TRP7
A	ARG10
A	LEU40
A	HOH389
C	TRP7
C	ARG10
C	PHE39
C	LEU40

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 225

Chain	Residue
A	ASP18
A	GLN19
A	GLY20
A	HOH480

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 227

Chain	Residue
A	4MC216
A	HOH232
A	HOH372
C	4MC216

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 230

Chain	Residue
A	TYR147
A	GLY149
A	VAL151
A	MET152
A	HOH485
A	HOH488

---

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A 217

Chain	Residue
A	HIS43
A	PRO44
A	HOH386
A	HOH407
A	HOH415
A	HOH448
C	PRO2
C	ALA3
C	HOH348

---

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 218

Chain	Residue
A	PRO2
A	ALA3
A	HOH307
A	HOH442
A	HOH457
C	HIS43
C	PRO44

---

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 219

Chain	Residue
A	THR102
A	THR103
A	SER104
A	THR111
A	HOH368
C	EDO236

---

site_id	BC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 220

Chain	Residue
A	ARG195
A	HOH336
A	HOH405
C	ASN80

---

site_id	BC2
Number of Residues	18
Details	BINDING SITE FOR RESIDUE 4MC C 216

Chain	Residue
A	ASP161
A	4MC216
A	EDO227
C	GLN19
C	GLY23
C	CYS25
C	TRP26
C	CYS63
C	GLY65
C	GLY66
C	LEU67
C	MET145
C	LEU160
C	ASP161
C	HIS162
C	TRP184
C	GLU208
C	HOH412

---

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO C 223

Chain	Residue
C	LYS17
C	GLU86
C	HOH247
C	HOH371

---

site_id	BC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO C 224

Chain	Residue
C	HOH473
C	ALA127
C	TRP128
C	HOH367
C	HOH386

---

site_id	BC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO C 225

Chain	Residue
A	CYS155
A	VAL156
A	SER157
A	HOH256
A	HOH294
A	HOH419
C	PRO100

---

site_id	BC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO C 226

Chain	Residue
A	GLU122
A	GLY199
A	ASN201
A	LYS206
A	HOH305
C	GLY105
C	THR107
C	HOH267

---

site_id	BC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO C 227

Chain	Residue
A	ALA9
C	SO4218
C	HOH349

---

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO C 228

Chain	Residue
C	ASN79
C	ASN80
C	ALA82
C	TYR84

---

site_id	BC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO C 229

Chain	Residue
C	LEU45
C	HOH320

---

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO C 230

Chain	Residue
C	ALA1
C	ALA123
C	ALA126
C	ASP171
C	LYS198

---

site_id	CC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO C 232

Chain	Residue
C	LYS198
C	GLY199
C	HOH263
C	HOH318
C	HOH397

---

site_id	CC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO C 233

Chain	Residue
A	PHE39
C	ALA9

---

site_id	CC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO C 236

Chain	Residue
A	TRP38
A	HIS43
A	VAL214
A	SO4219
A	HOH300
C	ALA1

---

site_id	CC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO C 238

Chain	Residue
C	ASP18
C	GLN19
C	GLY20

---

site_id	CC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 217

Chain	Residue
A	HOH253
A	HOH364
C	THR102
C	THR103
C	SER104

---

site_id	CC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 C 218

Chain	Residue
A	ARG10
A	HOH236
C	HIS43
C	PRO44
C	EDO227
C	HOH306
C	HOH328
C	HOH359
C	HOH433

---

site_id	CC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 221

Chain	Residue
C	GLY150
C	ARG195
C	HOH261
C	HOH366

---

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. LDHGVLLVGYN

Chain	Residue	Details
A	LEU160-ASN170

---

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

Chain	Residue	Details
A	TYR177-ILE196

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	6
Details	Active site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---