3I6O

Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004190	molecular_function	aspartic-type endopeptidase activity
A	0006508	biological_process	proteolysis
B	0004190	molecular_function	aspartic-type endopeptidase activity
B	0006508	biological_process	proteolysis

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 201

Chain	Residue
A	ASP60
A	HOH1023
A	HOH1055
A	HOH1076
A	HOH1094
A	HOH1107

---

site_id	AC2
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD A 211

Chain	Residue
A	THR74

---

site_id	AC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD A 216

Chain	Residue
A	GLY48
A	HOH1232

---

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD A 217

Chain	Residue
A	THR12
A	GLY68

---

site_id	AC5
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD A 220

Chain	Residue
A	THR12

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD A 224

Chain	Residue
A	GLN61
A	IOD225

---

site_id	AC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD A 225

Chain	Residue
A	IOD224

---

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD A 228

Chain	Residue
A	LYS55
A	HOH1195

---

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 303

Chain	Residue
A	LYS14
A	GLY16
A	GLY17
A	ILE63
A	ILE64
A	GLU65

---

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA B 202

Chain	Residue
B	ASP160
B	HOH1034
B	HOH1048
B	HOH1068
B	HOH1069
B	HOH1098

---

site_id	BC2
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD B 212

Chain	Residue
B	THR112

---

site_id	BC3
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD B 213

Chain	Residue
B	HOH1124

---

site_id	BC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD B 214

Chain	Residue
B	IOD215

---

site_id	BC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE IOD B 215

Chain	Residue
B	PRO144
B	LYS155
B	IOD214

---

site_id	BC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD B 218

Chain	Residue
B	GLY148

---

site_id	BC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD B 219

Chain	Residue
B	ILE163
B	HOH1074

---

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE IOD B 221

Chain	Residue
A	HOH1231
B	GLY140
B	HOH1236

---

site_id	BC9
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD B 222

Chain	Residue
B	ARG108

---

site_id	CC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD B 223

Chain	Residue
A	HOH1237
B	GLU165

---

site_id	CC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE IOD B 226

Chain	Residue
A	LYS55
B	LYS170
B	IOD227

---

site_id	CC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD B 227

Chain	Residue
A	LYS55
B	IOD226

---

site_id	CC4
Number of Residues	27
Details	BINDING SITE FOR RESIDUE GR6 B 301

Chain	Residue
A	ARG8
A	ASP25
A	GLY27
A	ALA28
A	ASP29
A	ASP30
A	GLY48
A	GLY49
A	ILE50
A	PRO81
A	VAL82
A	ILE84
A	HOH1232
B	ARG108
B	ASP125
B	GLY127
B	ALA128
B	ASP129
B	ASP130
B	GLY148
B	GLY149
B	ILE150
B	PRO181
B	VAL182
B	ILE184
B	HOH1001
B	HOH1253

---

site_id	CC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL B 302

Chain	Residue
A	LEU5
A	TRP6
B	ASP129
B	ARG187
B	ASN188
B	THR191

---

Functional Information from PROSITE/UniProt

site_id	PS00141
Number of Residues	12
Details	ASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ALLDTGADDTVI

Chain	Residue	Details
A	ALA22-ILE33

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: For protease activity; shared with dimeric partner => ECO:0000255|PROSITE-ProRule:PRU10094

Chain	Residue	Details
A	ASP25
B	ASP125

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	SITE: Cleavage; by viral protease => ECO:0000250

Chain	Residue	Details
A	PHE99
B	PHE199

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