6UXO

Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0042981	biological_process	regulation of apoptotic process
B	0042981	biological_process	regulation of apoptotic process
C	0042981	biological_process	regulation of apoptotic process
D	0042981	biological_process	regulation of apoptotic process
E	0042981	biological_process	regulation of apoptotic process
F	0042981	biological_process	regulation of apoptotic process
G	0042981	biological_process	regulation of apoptotic process
H	0042981	biological_process	regulation of apoptotic process
I	0042981	biological_process	regulation of apoptotic process
J	0042981	biological_process	regulation of apoptotic process
K	0042981	biological_process	regulation of apoptotic process
L	0042981	biological_process	regulation of apoptotic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	binding site for residue LMT A 201

Chain	Residue
A	ILE123
B	SO4203
E	LMT202
A	ASN124
A	TRP125
A	VAL128
A	HOH305
B	LEU132
B	TYR136
B	ARG137
B	LMT202

---

site_id	AC2
Number of Residues	2
Details	binding site for residue LMT A 202

Chain	Residue
A	TYR108
E	LMT203

---

site_id	AC3
Number of Residues	6
Details	binding site for residue SO4 A 203

Chain	Residue
A	GLN94
A	ARG137
A	HIS141
A	HIS145
A	HOH301
A	HOH321

---

site_id	AC4
Number of Residues	4
Details	binding site for residue SO4 A 204

Chain	Residue
A	SER68
A	SER69
A	GLY72
A	ARG76

---

site_id	AC5
Number of Residues	2
Details	binding site for residue SO4 A 205

Chain	Residue
A	GLN73
A	ARG76

---

site_id	AC6
Number of Residues	7
Details	binding site for residue ACT A 206

Chain	Residue
A	ILE80
A	ASP83
A	ARG87
E	GLU92
F	ILE80
F	ILE81
F	ASP84

---

site_id	AC7
Number of Residues	10
Details	binding site for residue SO4 B 201

Chain	Residue
A	HOH313
A	HOH320
B	ARG88
B	HOH301
B	HOH310
B	HOH311
C	HOH318
D	ARG88
E	HOH313
F	ARG88

---

site_id	AC8
Number of Residues	2
Details	binding site for residue LMT B 202

Chain	Residue
A	LMT201
E	LMT202

---

site_id	AC9
Number of Residues	3
Details	binding site for residue SO4 B 203

Chain	Residue
A	LMT201
B	ARG137
B	GLN144

---

site_id	AD1
Number of Residues	3
Details	binding site for residue SO4 B 204

Chain	Residue
B	SER69
B	GLY72
B	ARG76

---

site_id	AD2
Number of Residues	1
Details	binding site for residue EDO B 205

Chain	Residue
B	HIS99

---

site_id	AD3
Number of Residues	3
Details	binding site for residue EDO B 207

Chain	Residue
B	TYR108
B	HOH314
F	ILE123

---

site_id	AD4
Number of Residues	2
Details	binding site for residue EDO B 208

Chain	Residue
B	PHE119
B	ILE123

---

site_id	AD5
Number of Residues	13
Details	binding site for residue LMT C 201

Chain	Residue
C	ILE123
C	ASN124
C	TRP125
C	HOH306
C	HOH307
C	HOH321
C	HOH324
D	ASN86
D	LEU132
D	TYR136
D	LEU140
D	GLN144
D	SO4203

---

site_id	AD6
Number of Residues	4
Details	binding site for residue SO4 C 202

Chain	Residue
C	GLN94
C	HIS141
C	HIS145
C	HOH301

---

site_id	AD7
Number of Residues	6
Details	binding site for residue SO4 C 203

Chain	Residue
C	GLY67
C	SER68
C	SER69
C	GLY72
C	ARG76
C	HOH314

---

site_id	AD8
Number of Residues	4
Details	binding site for residue SO4 C 204

Chain	Residue
B	ARG87
B	HOH312
C	GLY67
C	ARG76

---

site_id	AD9
Number of Residues	4
Details	binding site for residue SO4 C 205

Chain	Residue
C	HIS99
C	LMT208
C	HOH323
E	HOH306

---

site_id	AE1
Number of Residues	7
Details	binding site for residue ACT C 206

Chain	Residue
A	GLU92
B	ILE80
B	ILE81
B	ASP84
C	ILE80
C	ASP83
C	ARG87

---

site_id	AE2
Number of Residues	13
Details	binding site for residue LMT C 207

Chain	Residue
C	TYR136
C	ARG137
C	HOH302
C	HOH311
D	ILE123
D	ASN124
D	TRP125
D	SO4201
A	THR95
A	GLN98
A	HIS99
C	ASN86
C	ASP90

---

site_id	AE3
Number of Residues	9
Details	binding site for residue LMT C 208

Chain	Residue
B	TYR108
B	HOH316
C	HIS99
C	SO4205
C	HOH310
D	THR70
E	TYR136
F	ILE123
F	TRP125

---

site_id	AE4
Number of Residues	8
Details	binding site for residue SO4 D 201

Chain	Residue
A	GLU92
B	GLN77
C	ASP83
C	ASN86
C	LMT207
C	HOH302
D	ASN124
D	HOH313

---

site_id	AE5
Number of Residues	2
Details	binding site for residue LMT D 202

Chain	Residue
C	GLN144
D	PHE111

---

site_id	AE6
Number of Residues	7
Details	binding site for residue SO4 D 203

Chain	Residue
C	LMT201
D	GLN94
D	ARG137
D	HIS141
D	GLN144
D	HIS145
D	HOH303

---

site_id	AE7
Number of Residues	3
Details	binding site for residue SO4 D 204

Chain	Residue
D	SER69
D	GLY72
D	ARG76

---

site_id	AE8
Number of Residues	4
Details	binding site for residue EDO D 205

Chain	Residue
D	ARG87
D	HOH302
L	GLN98
L	GLN101

---

site_id	AE9
Number of Residues	8
Details	binding site for residue LMT E 201

Chain	Residue
A	TYR136
B	ILE123
E	HIS99
E	HOH312
E	HOH323
F	THR70
F	TYR108
F	HOH310

---

site_id	AF1
Number of Residues	4
Details	binding site for residue LMT E 202

Chain	Residue
A	LMT201
B	LMT202
E	TYR108
E	HOH304

---

site_id	AF2
Number of Residues	4
Details	binding site for residue LMT E 203

Chain	Residue
A	TYR108
A	LMT202
E	PHE119
E	ILE123

---

site_id	AF3
Number of Residues	4
Details	binding site for residue SO4 E 204

Chain	Residue
E	GLN94
E	ARG137
E	HIS141
E	HIS145

---

site_id	AF4
Number of Residues	4
Details	binding site for residue SO4 E 205

Chain	Residue
E	SER68
E	SER69
E	GLY72
E	ARG76

---

site_id	AF5
Number of Residues	5
Details	binding site for residue SO4 E 206

Chain	Residue
D	ASP83
D	ARG87
E	GLN73
E	ARG76
E	HOH301

---

site_id	AF6
Number of Residues	6
Details	binding site for residue ACT E 207

Chain	Residue
C	GLU92
D	ILE80
D	ILE81
D	ASP84
E	ASP83
E	ARG87

---

site_id	AF7
Number of Residues	1
Details	binding site for residue EDO E 208

Chain	Residue
E	PHE111

---

site_id	AF8
Number of Residues	2
Details	binding site for residue EDO E 209

Chain	Residue
C	SER91
E	SER91

---

site_id	AF9
Number of Residues	5
Details	binding site for residue EDO E 210

Chain	Residue
E	THR70
E	VAL74
E	GLN77
F	MET96
F	HIS99

---

site_id	AG1
Number of Residues	10
Details	binding site for residue LMT F 201

Chain	Residue
E	ILE123
E	ASN124
E	TRP125
F	ASP90
F	TYR136
F	ARG137
F	GLN144
F	LMT202
F	HOH302
F	HOH305

---

site_id	AG2
Number of Residues	8
Details	binding site for residue LMT F 202

Chain	Residue
A	TYR143
A	GLN144
A	LEU147
F	GLU105
F	PHE111
F	GLY135
F	LMT201
F	HOH306

---

site_id	AG3
Number of Residues	5
Details	binding site for residue SO4 F 203

Chain	Residue
F	GLN94
F	ARG137
F	HIS141
F	GLN144
F	HIS145

---

site_id	AG4
Number of Residues	3
Details	binding site for residue SO4 F 204

Chain	Residue
F	SER69
F	GLY72
F	ARG76

---

site_id	AG5
Number of Residues	3
Details	binding site for residue EDO F 205

Chain	Residue
F	ARG88
F	GLU92
F	HOH304

---

site_id	AG6
Number of Residues	2
Details	binding site for residue EDO F 206

Chain	Residue
F	ILE123
F	EDO207

---

site_id	AG7
Number of Residues	3
Details	binding site for residue EDO F 207

Chain	Residue
F	LEU132
F	EDO206
F	EDO208

---

site_id	AG8
Number of Residues	1
Details	binding site for residue EDO F 208

Chain	Residue
F	EDO207

---

site_id	AG9
Number of Residues	5
Details	binding site for residue SO4 G 501

Chain	Residue
G	GLN94
G	ARG137
G	HIS141
G	HIS145
G	HOH603

---

site_id	AH1
Number of Residues	5
Details	binding site for residue SO4 G 502

Chain	Residue
G	GLY67
G	SER68
G	SER69
G	GLY72
G	ARG76

---

site_id	AH2
Number of Residues	4
Details	binding site for residue SO4 G 503

Chain	Residue
G	GLY67
G	GLN73
G	ARG76
L	ARG87

---

site_id	AH3
Number of Residues	4
Details	binding site for residue SO4 G 504

Chain	Residue
G	THR95
G	HIS99
G	LMT507
G	HOH620

---

site_id	AH4
Number of Residues	6
Details	binding site for residue ACT G 505

Chain	Residue
G	ILE80
G	ASP83
G	ARG87
K	GLU92
L	ILE80
L	ASP84

---

site_id	AH5
Number of Residues	17
Details	binding site for residue LMT G 506

Chain	Residue
G	ASN86
G	ASP90
G	GLN94
G	TYR136
G	ARG137
G	HOH601
G	HOH607
G	HOH610
G	HOH617
H	TYR108
H	ILE123
H	ASN124
H	TRP125
H	LEU132
K	THR95
K	GLN98
K	HIS99

---

site_id	AH6
Number of Residues	7
Details	binding site for residue LMT G 507

Chain	Residue
G	GLN98
G	HIS99
G	SO4504
G	HOH615
I	TYR136
J	ILE123
L	TYR108

---

site_id	AH7
Number of Residues	7
Details	binding site for residue EDO G 508

Chain	Residue
G	SER121
G	ARG127
G	HOH604
H	ARG76
H	ALA79
H	HOH305
I	ARG76

---

site_id	AH8
Number of Residues	9
Details	binding site for residue LMT H 201

Chain	Residue
G	ILE123
G	ASN124
G	TRP125
G	HOH613
H	ASP90
H	TYR136
H	ARG137
H	LMT203
H	HOH306

---

site_id	AH9
Number of Residues	10
Details	binding site for residue SO4 H 202

Chain	Residue
G	HOH611
G	HOH614
H	ARG88
H	HOH302
H	HOH311
H	HOH312
I	HOH317
J	ARG88
K	HOH313
L	ARG88

---

site_id	AI1
Number of Residues	9
Details	binding site for residue LMT H 203

Chain	Residue
G	TYR143
G	GLN144
H	ALA104
H	ALA107
H	PHE111
H	LEU132
H	GLY135
H	LMT201
H	HOH308

---

site_id	AI2
Number of Residues	4
Details	binding site for residue SO4 H 204

Chain	Residue
H	GLN94
H	ARG137
H	HIS141
H	HIS145

---

site_id	AI3
Number of Residues	3
Details	binding site for residue SO4 H 205

Chain	Residue
H	SER69
H	GLY72
H	ARG76

---

site_id	AI4
Number of Residues	3
Details	binding site for residue EDO H 206

Chain	Residue
F	GLN144
H	THR95
H	GLN98

---

site_id	AI5
Number of Residues	5
Details	binding site for residue LMT I 201

Chain	Residue
B	GLN101
I	ALA104
I	TYR108
K	LMT201
K	LMT202

---

site_id	AI6
Number of Residues	4
Details	binding site for residue SO4 I 202

Chain	Residue
I	GLN94
I	ARG137
I	HIS141
I	HOH323

---

site_id	AI7
Number of Residues	2
Details	binding site for residue SO4 I 203

Chain	Residue
I	GLN73
I	ARG76

---

site_id	AI8
Number of Residues	6
Details	binding site for residue ACT I 204

Chain	Residue
G	GLU92
H	ILE80
H	ASP84
I	ILE80
I	ASP83
I	ARG87

---

site_id	AI9
Number of Residues	8
Details	binding site for residue LMT I 205

Chain	Residue
I	HIS99
I	HOH301
I	HOH304
I	HOH311
I	HOH314
J	TYR108
K	TYR136
L	ILE123

---

site_id	AJ1
Number of Residues	1
Details	binding site for residue EDO I 206

Chain	Residue
L	TYR108

---

site_id	AJ2
Number of Residues	8
Details	binding site for residue LMT J 201

Chain	Residue
I	ILE123
I	ASN124
I	TRP125
J	ASP90
J	TYR136
J	ARG137
J	SO4204
J	HOH302

---

site_id	AJ3
Number of Residues	7
Details	binding site for residue LMT J 202

Chain	Residue
J	ALA104
J	TYR108
J	PHE111
J	GLY135
J	EDO209
J	HOH309
K	GLN144

---

site_id	AJ4
Number of Residues	6
Details	binding site for residue LMT J 203

Chain	Residue
J	ALA139
J	LEU140
J	TYR143
J	GLN144
K	ALA104
K	GLU105

---

site_id	AJ5
Number of Residues	5
Details	binding site for residue SO4 J 204

Chain	Residue
J	GLN94
J	HIS141
J	GLN144
J	HIS145
J	LMT201

---

site_id	AJ6
Number of Residues	3
Details	binding site for residue SO4 J 205

Chain	Residue
J	SER69
J	GLY72
J	ARG76

---

site_id	AJ7
Number of Residues	4
Details	binding site for residue SO4 J 206

Chain	Residue
J	SER69
J	GLN73
J	ARG76
L	GLU120

---

site_id	AJ8
Number of Residues	1
Details	binding site for residue SO4 J 207

Chain	Residue
J	ARG87

---

site_id	AJ9
Number of Residues	2
Details	binding site for residue EDO J 209

Chain	Residue
J	LMT202
K	GLN144

---

site_id	AK1
Number of Residues	10
Details	binding site for residue LMT K 201

Chain	Residue
I	LMT201
K	ILE123
K	ASN124
K	TRP125
K	VAL128
K	HOH306
K	HOH314
L	TYR136
L	GLN144
L	SO4202

---

site_id	AK2
Number of Residues	6
Details	binding site for residue LMT K 202

Chain	Residue
I	LMT201
K	TYR108
K	PHE111
K	THR116
K	PHE119
K	GLU120

---

site_id	AK3
Number of Residues	3
Details	binding site for residue SO4 K 203

Chain	Residue
K	SER69
K	GLY72
K	ARG76

---

site_id	AK4
Number of Residues	2
Details	binding site for residue SO4 K 204

Chain	Residue
K	ARG76
K	HOH304

---

site_id	AK5
Number of Residues	5
Details	binding site for residue ACT K 205

Chain	Residue
I	GLU92
J	ILE80
J	ASP84
K	ASP83
K	ARG87

---

site_id	AK6
Number of Residues	1
Details	binding site for residue EDO K 206

Chain	Residue
J	TYR108

---

site_id	AK7
Number of Residues	5
Details	binding site for residue LMT L 201

Chain	Residue
I	GLN144
I	LEU147
L	PHE111
L	GLY135
L	HOH306

---

site_id	AK8
Number of Residues	6
Details	binding site for residue SO4 L 202

Chain	Residue
K	LMT201
L	GLN94
L	ARG137
L	HIS141
L	GLN144
L	HIS145

---

site_id	AK9
Number of Residues	4
Details	binding site for residue SO4 L 203

Chain	Residue
L	SER68
L	SER69
L	GLY72
L	ARG76

---

site_id	AL1
Number of Residues	1
Details	binding site for residue EDO L 204

Chain	Residue
L	EDO206

---

site_id	AL2
Number of Residues	7
Details	binding site for residue EDO L 205

Chain	Residue
H	SER117
H	HOH313
L	ARG76
L	ALA79
L	ILE80
L	HOH301
L	HOH314

---

site_id	AL3
Number of Residues	1
Details	binding site for residue EDO L 206

Chain	Residue
L	EDO204

---

Functional Information from PROSITE/UniProt

site_id	PS01080
Number of Residues	19
Details	BH1 Apoptosis regulator, Bcl-2 family BH1 motif signature. LFeSGi.NWGRVVALLgFGY

Chain	Residue	Details
A	LEU118-TYR136

---

site_id	PS01259
Number of Residues	15
Details	BH3 Apoptosis regulator, Bcl-2 family BH3 motif signature. VgrqLAiIGDDINRR

Chain	Residue	Details
A	VAL74-ARG88

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	168
Details	Motif: {"description":"BH3"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	228
Details	Motif: {"description":"BH1"}

Chain

Residue

Details

---