2HBS

THE HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXYHEMOGLOBIN S

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004601	molecular_function	peroxidase activity
A	0005344	molecular_function	oxygen carrier activity
A	0005506	molecular_function	iron ion binding
A	0005515	molecular_function	protein binding
A	0005576	cellular_component	extracellular region
A	0005615	cellular_component	extracellular space
A	0005829	cellular_component	cytosol
A	0005833	cellular_component	hemoglobin complex
A	0015670	biological_process	carbon dioxide transport
A	0015671	biological_process	oxygen transport
A	0016020	cellular_component	membrane
A	0019825	molecular_function	oxygen binding
A	0020037	molecular_function	heme binding
A	0030185	biological_process	nitric oxide transport
A	0031720	molecular_function	haptoglobin binding
A	0031838	cellular_component	haptoglobin-hemoglobin complex
A	0042542	biological_process	response to hydrogen peroxide
A	0042744	biological_process	hydrogen peroxide catabolic process
A	0043177	molecular_function	organic acid binding
A	0046872	molecular_function	metal ion binding
A	0070062	cellular_component	extracellular exosome
A	0071682	cellular_component	endocytic vesicle lumen
A	0072562	cellular_component	blood microparticle
A	0098869	biological_process	cellular oxidant detoxification
B	0004601	molecular_function	peroxidase activity
B	0005344	molecular_function	oxygen carrier activity
B	0005515	molecular_function	protein binding
B	0005576	cellular_component	extracellular region
B	0005615	cellular_component	extracellular space
B	0005829	cellular_component	cytosol
B	0005833	cellular_component	hemoglobin complex
B	0008217	biological_process	regulation of blood pressure
B	0015670	biological_process	carbon dioxide transport
B	0015671	biological_process	oxygen transport
B	0019825	molecular_function	oxygen binding
B	0020037	molecular_function	heme binding
B	0030185	biological_process	nitric oxide transport
B	0030492	molecular_function	hemoglobin binding
B	0031720	molecular_function	haptoglobin binding
B	0031721	molecular_function	hemoglobin alpha binding
B	0031838	cellular_component	haptoglobin-hemoglobin complex
B	0042542	biological_process	response to hydrogen peroxide
B	0042744	biological_process	hydrogen peroxide catabolic process
B	0043177	molecular_function	organic acid binding
B	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
B	0046872	molecular_function	metal ion binding
B	0070062	cellular_component	extracellular exosome
B	0070293	biological_process	renal absorption
B	0070527	biological_process	platelet aggregation
B	0071682	cellular_component	endocytic vesicle lumen
B	0072562	cellular_component	blood microparticle
B	0097746	biological_process	blood vessel diameter maintenance
B	0098869	biological_process	cellular oxidant detoxification
B	1904724	cellular_component	tertiary granule lumen
B	1904813	cellular_component	ficolin-1-rich granule lumen
C	0004601	molecular_function	peroxidase activity
C	0005344	molecular_function	oxygen carrier activity
C	0005506	molecular_function	iron ion binding
C	0005515	molecular_function	protein binding
C	0005576	cellular_component	extracellular region
C	0005615	cellular_component	extracellular space
C	0005829	cellular_component	cytosol
C	0005833	cellular_component	hemoglobin complex
C	0015670	biological_process	carbon dioxide transport
C	0015671	biological_process	oxygen transport
C	0016020	cellular_component	membrane
C	0019825	molecular_function	oxygen binding
C	0020037	molecular_function	heme binding
C	0030185	biological_process	nitric oxide transport
C	0031720	molecular_function	haptoglobin binding
C	0031838	cellular_component	haptoglobin-hemoglobin complex
C	0042542	biological_process	response to hydrogen peroxide
C	0042744	biological_process	hydrogen peroxide catabolic process
C	0043177	molecular_function	organic acid binding
C	0046872	molecular_function	metal ion binding
C	0070062	cellular_component	extracellular exosome
C	0071682	cellular_component	endocytic vesicle lumen
C	0072562	cellular_component	blood microparticle
C	0098869	biological_process	cellular oxidant detoxification
D	0004601	molecular_function	peroxidase activity
D	0005344	molecular_function	oxygen carrier activity
D	0005515	molecular_function	protein binding
D	0005576	cellular_component	extracellular region
D	0005615	cellular_component	extracellular space
D	0005829	cellular_component	cytosol
D	0005833	cellular_component	hemoglobin complex
D	0008217	biological_process	regulation of blood pressure
D	0015670	biological_process	carbon dioxide transport
D	0015671	biological_process	oxygen transport
D	0019825	molecular_function	oxygen binding
D	0020037	molecular_function	heme binding
D	0030185	biological_process	nitric oxide transport
D	0030492	molecular_function	hemoglobin binding
D	0031720	molecular_function	haptoglobin binding
D	0031721	molecular_function	hemoglobin alpha binding
D	0031838	cellular_component	haptoglobin-hemoglobin complex
D	0042542	biological_process	response to hydrogen peroxide
D	0042744	biological_process	hydrogen peroxide catabolic process
D	0043177	molecular_function	organic acid binding
D	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
D	0046872	molecular_function	metal ion binding
D	0070062	cellular_component	extracellular exosome
D	0070293	biological_process	renal absorption
D	0070527	biological_process	platelet aggregation
D	0071682	cellular_component	endocytic vesicle lumen
D	0072562	cellular_component	blood microparticle
D	0097746	biological_process	blood vessel diameter maintenance
D	0098869	biological_process	cellular oxidant detoxification
D	1904724	cellular_component	tertiary granule lumen
D	1904813	cellular_component	ficolin-1-rich granule lumen
E	0004601	molecular_function	peroxidase activity
E	0005344	molecular_function	oxygen carrier activity
E	0005506	molecular_function	iron ion binding
E	0005515	molecular_function	protein binding
E	0005576	cellular_component	extracellular region
E	0005615	cellular_component	extracellular space
E	0005829	cellular_component	cytosol
E	0005833	cellular_component	hemoglobin complex
E	0015670	biological_process	carbon dioxide transport
E	0015671	biological_process	oxygen transport
E	0016020	cellular_component	membrane
E	0019825	molecular_function	oxygen binding
E	0020037	molecular_function	heme binding
E	0030185	biological_process	nitric oxide transport
E	0031720	molecular_function	haptoglobin binding
E	0031838	cellular_component	haptoglobin-hemoglobin complex
E	0042542	biological_process	response to hydrogen peroxide
E	0042744	biological_process	hydrogen peroxide catabolic process
E	0043177	molecular_function	organic acid binding
E	0046872	molecular_function	metal ion binding
E	0070062	cellular_component	extracellular exosome
E	0071682	cellular_component	endocytic vesicle lumen
E	0072562	cellular_component	blood microparticle
E	0098869	biological_process	cellular oxidant detoxification
F	0004601	molecular_function	peroxidase activity
F	0005344	molecular_function	oxygen carrier activity
F	0005515	molecular_function	protein binding
F	0005576	cellular_component	extracellular region
F	0005615	cellular_component	extracellular space
F	0005829	cellular_component	cytosol
F	0005833	cellular_component	hemoglobin complex
F	0008217	biological_process	regulation of blood pressure
F	0015670	biological_process	carbon dioxide transport
F	0015671	biological_process	oxygen transport
F	0019825	molecular_function	oxygen binding
F	0020037	molecular_function	heme binding
F	0030185	biological_process	nitric oxide transport
F	0030492	molecular_function	hemoglobin binding
F	0031720	molecular_function	haptoglobin binding
F	0031721	molecular_function	hemoglobin alpha binding
F	0031838	cellular_component	haptoglobin-hemoglobin complex
F	0042542	biological_process	response to hydrogen peroxide
F	0042744	biological_process	hydrogen peroxide catabolic process
F	0043177	molecular_function	organic acid binding
F	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
F	0046872	molecular_function	metal ion binding
F	0070062	cellular_component	extracellular exosome
F	0070293	biological_process	renal absorption
F	0070527	biological_process	platelet aggregation
F	0071682	cellular_component	endocytic vesicle lumen
F	0072562	cellular_component	blood microparticle
F	0097746	biological_process	blood vessel diameter maintenance
F	0098869	biological_process	cellular oxidant detoxification
F	1904724	cellular_component	tertiary granule lumen
F	1904813	cellular_component	ficolin-1-rich granule lumen
G	0004601	molecular_function	peroxidase activity
G	0005344	molecular_function	oxygen carrier activity
G	0005506	molecular_function	iron ion binding
G	0005515	molecular_function	protein binding
G	0005576	cellular_component	extracellular region
G	0005615	cellular_component	extracellular space
G	0005829	cellular_component	cytosol
G	0005833	cellular_component	hemoglobin complex
G	0015670	biological_process	carbon dioxide transport
G	0015671	biological_process	oxygen transport
G	0016020	cellular_component	membrane
G	0019825	molecular_function	oxygen binding
G	0020037	molecular_function	heme binding
G	0030185	biological_process	nitric oxide transport
G	0031720	molecular_function	haptoglobin binding
G	0031838	cellular_component	haptoglobin-hemoglobin complex
G	0042542	biological_process	response to hydrogen peroxide
G	0042744	biological_process	hydrogen peroxide catabolic process
G	0043177	molecular_function	organic acid binding
G	0046872	molecular_function	metal ion binding
G	0070062	cellular_component	extracellular exosome
G	0071682	cellular_component	endocytic vesicle lumen
G	0072562	cellular_component	blood microparticle
G	0098869	biological_process	cellular oxidant detoxification
H	0004601	molecular_function	peroxidase activity
H	0005344	molecular_function	oxygen carrier activity
H	0005515	molecular_function	protein binding
H	0005576	cellular_component	extracellular region
H	0005615	cellular_component	extracellular space
H	0005829	cellular_component	cytosol
H	0005833	cellular_component	hemoglobin complex
H	0008217	biological_process	regulation of blood pressure
H	0015670	biological_process	carbon dioxide transport
H	0015671	biological_process	oxygen transport
H	0019825	molecular_function	oxygen binding
H	0020037	molecular_function	heme binding
H	0030185	biological_process	nitric oxide transport
H	0030492	molecular_function	hemoglobin binding
H	0031720	molecular_function	haptoglobin binding
H	0031721	molecular_function	hemoglobin alpha binding
H	0031838	cellular_component	haptoglobin-hemoglobin complex
H	0042542	biological_process	response to hydrogen peroxide
H	0042744	biological_process	hydrogen peroxide catabolic process
H	0043177	molecular_function	organic acid binding
H	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
H	0046872	molecular_function	metal ion binding
H	0070062	cellular_component	extracellular exosome
H	0070293	biological_process	renal absorption
H	0070527	biological_process	platelet aggregation
H	0071682	cellular_component	endocytic vesicle lumen
H	0072562	cellular_component	blood microparticle
H	0097746	biological_process	blood vessel diameter maintenance
H	0098869	biological_process	cellular oxidant detoxification
H	1904724	cellular_component	tertiary granule lumen
H	1904813	cellular_component	ficolin-1-rich granule lumen

Functional Information from PDB Data

site_id	AC1
Number of Residues	16
Details	BINDING SITE FOR RESIDUE HEM A 153

Chain	Residue
A	TYR42
A	LEU91
A	VAL93
A	ASN97
A	PHE98
A	LEU136
A	HOH289
A	HOH407
A	PHE43
A	HIS45
A	PHE46
A	HIS58
A	LYS61
A	VAL62
A	LEU66
A	HIS87

---

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE HEM B 153

Chain	Residue
B	HIS63
B	LYS66
B	VAL67
B	ALA70
B	HIS92
B	LEU96
B	ASN102
B	PHE103
B	LEU141
B	HOH546
H	SER9

---

site_id	AC3
Number of Residues	16
Details	BINDING SITE FOR RESIDUE HEM C 153

Chain	Residue
C	TYR42
C	PHE43
C	HIS45
C	PHE46
C	HIS58
C	LYS61
C	HIS87
C	LEU91
C	VAL93
C	ASN97
C	PHE98
C	LEU101
C	LEU136
C	HOH304
D	HIS77
F	LYS59

---

site_id	AC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE HEM D 153

Chain	Residue
C	ASN78
D	PHE41
D	HIS63
D	LYS66
D	VAL67
D	LEU91
D	HIS92
D	LEU96
D	ASN102
D	PHE103
D	LEU141

---

site_id	AC5
Number of Residues	15
Details	BINDING SITE FOR RESIDUE HEM E 153

Chain	Residue
E	TYR42
E	PHE43
E	HIS45
E	PHE46
E	HIS58
E	LYS61
E	LEU86
E	HIS87
E	LEU91
E	VAL93
E	ASN97
E	PHE98
E	LEU101
E	VAL132
E	LEU136

---

site_id	AC6
Number of Residues	16
Details	BINDING SITE FOR RESIDUE HEM F 153

Chain	Residue
D	SER9
F	PHE41
F	PHE42
F	HIS63
F	LYS66
F	VAL67
F	LEU91
F	HIS92
F	LEU96
F	ASN102
F	PHE103
F	LEU141
F	HOH338
F	HOH469
F	HOH734
F	HOH742

---

site_id	AC7
Number of Residues	15
Details	BINDING SITE FOR RESIDUE HEM G 153

Chain	Residue
G	LEU136
G	TYR42
G	PHE43
G	HIS45
G	PHE46
G	HIS58
G	LYS61
G	VAL62
G	LEU86
G	HIS87
G	LEU91
G	VAL93
G	ASN97
G	PHE98
G	LEU101

---

site_id	AC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE HEM H 153

Chain	Residue
G	ASP75
G	ASN78
H	HIS63
H	LYS66
H	VAL67
H	LEU91
H	HIS92
H	LEU96
H	ASN102
H	PHE103
H	LEU106

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	16
Details	BINDING:

Chain	Residue	Details
B	HIS2
F	LEU3
F	GLY83
F	LYS144
H	HIS2
H	LEU3
H	GLY83
H	LYS144
B	LEU3
B	GLY83
B	LYS144
D	HIS2
D	LEU3
D	GLY83
D	LYS144
F	HIS2

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: distal binding residue

Chain	Residue	Details
B	GLY64
D	GLY64
F	GLY64
H	GLY64

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: proximal binding residue

Chain	Residue	Details
B	CYS93
A	ARG92
A	VAL107
A	LEU109
A	HIS122
A	THR134
C	ASN9
C	TRP14
C	GLY25
C	GLU30
C	PHE46
D	CYS93
C	LEU48
C	ALA53
C	LYS56
C	LYS60
C	ARG92
C	VAL107
C	LEU109
C	HIS122
C	THR134
E	ASN9
F	CYS93
E	TRP14
E	GLY25
E	GLU30
E	PHE46
E	LEU48
E	ALA53
E	LYS56
E	LYS60
E	ARG92
E	VAL107
H	CYS93
E	LEU109
E	HIS122
E	THR134
G	ASN9
G	TRP14
G	GLY25
G	GLU30
G	PHE46
G	LEU48
G	ALA53
A	PHE46
G	LYS56
G	LYS60
G	ARG92
G	VAL107
G	LEU109
G	HIS122
G	THR134
A	LEU48
A	ALA53
A	LYS56
A	LYS60

---

site_id	SWS_FT_FI4
Number of Residues	76
Details	SITE: (Microbial infection) Cleavage; by N.americanus apr-2 => ECO:0000269|PubMed:12552433

Chain	Residue	Details
B	LYS8
B	LEU75
B	PHE85
B	CYS93
B	LEU105
B	VAL111
B	LYS120
B	THR123
B	ALA129
B	LEU141
B	TYR145
B	GLU26
D	LYS8
D	GLU26
D	ARG30
D	PRO36
D	THR38
D	GLY46
D	ALA53
D	ASN57
D	SER72
D	LEU75
B	ARG30
D	PHE85
D	CYS93
D	LEU105
D	VAL111
D	LYS120
D	THR123
D	ALA129
D	LEU141
D	TYR145
F	LYS8
B	PRO36
F	GLU26
F	ARG30
F	PRO36
F	THR38
F	GLY46
F	ALA53
F	ASN57
F	SER72
F	LEU75
F	PHE85
B	THR38
F	CYS93
F	LEU105
F	VAL111
F	LYS120
F	THR123
F	ALA129
F	LEU141
F	TYR145
H	LYS8
H	GLU26
B	GLY46
H	ARG30
H	PRO36
H	THR38
H	GLY46
H	ALA53
H	ASN57
H	SER72
H	LEU75
H	PHE85
H	CYS93
B	ALA53
H	LEU105
H	VAL111
H	LYS120
H	THR123
H	ALA129
H	LEU141
H	TYR145
B	ASN57
B	SER72

---

site_id	SWS_FT_FI5
Number of Residues	12
Details	SITE: Not glycated => ECO:0000269|PubMed:7358733

Chain	Residue	Details
B	VAL60
H	VAL60
H	GLY83
H	LEU96
B	GLY83
B	LEU96
D	VAL60
D	GLY83
D	LEU96
F	VAL60
F	GLY83
F	LEU96

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	MOD_RES: N-pyruvate 2-iminyl-valine; in Hb A1b

Chain	Residue	Details
B	HIS2
G	THR8
G	VAL17
G	THR41
D	HIS2
F	HIS2
H	HIS2
C	VAL17
C	THR41
E	THR8
E	VAL17
E	THR41

---

site_id	SWS_FT_FI7
Number of Residues	8
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
B	ALA10
B	PHE45
D	ALA10
D	PHE45
F	ALA10
F	PHE45
H	ALA10
H	PHE45

---

site_id	SWS_FT_FI8
Number of Residues	12
Details	MOD_RES: Phosphothreonine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
B	ALA13
H	ALA13
H	PRO51
H	LEU88
B	PRO51
B	LEU88
D	ALA13
D	PRO51
D	LEU88
F	ALA13
F	PRO51
F	LEU88

---

site_id	SWS_FT_FI9
Number of Residues	8
Details	MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:4531009

Chain	Residue	Details
B	VAL60
B	GLY83
D	VAL60
D	GLY83
F	VAL60
F	GLY83
H	VAL60
H	GLY83

---

site_id	SWS_FT_FI10
Number of Residues	4
Details	MOD_RES: S-nitrosocysteine => ECO:0000269|PubMed:8637569, ECO:0000269|PubMed:9843411

Chain	Residue	Details
B	ASP94
E	LEU125
E	VAL132
E	LYS139
G	HIS103
G	LEU125
G	VAL132
G	LYS139
D	ASP94
F	ASP94
H	ASP94
C	HIS103
C	LEU125
C	VAL132
C	LYS139
E	HIS103

---

site_id	SWS_FT_FI11
Number of Residues	4
Details	MOD_RES: N6-acetyllysine; alternate => ECO:0000269|PubMed:4531009

Chain	Residue	Details
B	TYR145
G	LEU109
G	VAL135
G	SER138
D	TYR145
F	TYR145
H	TYR145
C	VAL135
C	SER138
E	LEU109
E	VAL135
E	SER138

---

site_id	SWS_FT_FI12
Number of Residues	4
Details	CARBOHYD: N-linked (Glc) (glycation) valine; in Hb A1c => ECO:0000269|PubMed:635569

Chain	Residue	Details
B	HIS2
G	THR8
G	VAL17
G	THR41
D	HIS2
F	HIS2
H	HIS2
C	VAL17
C	THR41
E	THR8
E	VAL17
E	THR41

---

site_id	SWS_FT_FI13
Number of Residues	16
Details	CARBOHYD: N-linked (Glc) (glycation) lysine => ECO:0000269|PubMed:7358733

Chain	Residue	Details
B	SER9
F	VAL18
F	VAL67
F	GLU121
H	SER9
H	VAL18
H	VAL67
H	GLU121
B	VAL18
B	VAL67
B	GLU121
D	SER9
D	VAL18
D	VAL67
D	GLU121
F	SER9

---

site_id	SWS_FT_FI14
Number of Residues	4
Details	CARBOHYD: N-linked (Glc) (glycation) lysine; alternate => ECO:0000269|PubMed:7358733

Chain	Residue	Details
B	TYR145
D	TYR145
F	TYR145
H	TYR145

---