1G9V

HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXY HEMOGLOBIN COMPLEXED WITH A POTENT ALLOSTERIC EFFECTOR

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 B 1200

Chain	Residue
B	VAL201
B	LEU278
B	ASP279
B	ASN280
B	LEU281
B	LYS282
B	HOH945

---

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 D 1300

Chain	Residue
D	ASP679
D	ASN680
D	LEU681
D	LYS682
D	HOH1029
D	VAL601
D	LEU678

---

site_id	AC3
Number of Residues	16
Details	BINDING SITE FOR RESIDUE HEM A 143

Chain	Residue
A	TYR42
A	PHE43
A	HIS45
A	HIS58
A	LYS61
A	LEU83
A	LEU86
A	HIS87
A	LEU91
A	VAL93
A	ASN97
A	PHE98
A	LEU101
A	LEU136
A	HOH930
A	HOH1116

---

site_id	AC4
Number of Residues	15
Details	BINDING SITE FOR RESIDUE HEM B 348

Chain	Residue
A	ALA53
A	HOH1089
B	PHE241
B	HIS263
B	LYS266
B	VAL267
B	LEU291
B	HIS292
B	LEU296
B	ASN302
B	LEU306
B	LEU341
B	HOH1036
B	HOH1095
B	HOH1149

---

site_id	AC5
Number of Residues	14
Details	BINDING SITE FOR RESIDUE HEM C 543

Chain	Residue
C	TYR442
C	PHE443
C	HIS445
C	HIS458
C	LYS461
C	LEU486
C	HIS487
C	LEU491
C	VAL493
C	ASN497
C	PHE498
C	LEU501
C	LEU536
C	HOH1017

---

site_id	AC6
Number of Residues	10
Details	BINDING SITE FOR RESIDUE HEM D 748

Chain	Residue
D	PHE642
D	HIS663
D	VAL667
D	HIS692
D	LEU696
D	ASN702
D	LEU706
D	LEU741
D	HOH1076
D	HOH1085

---

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE RQ3 A 801

Chain	Residue
A	LYS99
A	LEU100
A	HOH916
B	TYR235
B	ASN308
C	PRO495
C	THR537
C	ARG541
C	HOH927

---

site_id	AC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE RQ3 C 802

Chain	Residue
A	PRO95
A	THR137
A	ARG141
A	HOH1001
C	PHE436
C	LYS499
C	LEU500
D	ASN708

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	BINDING:

Chain	Residue	Details
B	HIS202
B	LEU203
B	GLY283
B	LYS344
D	HIS602
D	LEU603
D	GLY683
D	LYS744

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	BINDING: distal binding residue

Chain	Residue	Details
B	GLY264
D	GLY664

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: proximal binding residue

Chain	Residue	Details
B	CYS293
A	ARG92
A	VAL107
A	LEU109
A	HIS122
A	THR134
C	ASN409
C	TRP414
C	GLY425
C	GLU430
C	PHE446
D	CYS693
C	LEU448
C	ALA453
C	LYS456
C	LYS460
C	ARG492
C	VAL507
C	LEU509
C	HIS522
C	THR534
A	GLY25
A	GLU30
A	PHE46
A	LEU48
A	ALA53
A	LYS56
A	LYS60

---

site_id	SWS_FT_FI4
Number of Residues	38
Details	SITE: (Microbial infection) Cleavage; by N.americanus apr-2 => ECO:0000269|PubMed:12552433

Chain	Residue	Details
B	LYS208
B	LEU275
B	PHE285
B	CYS293
B	LEU305
B	VAL311
B	LYS320
B	THR323
B	ALA329
B	LEU341
B	TYR345
B	GLU226
D	LYS608
D	GLU626
D	ARG630
D	PRO636
D	THR638
D	GLY646
D	ALA653
D	ASN657
D	SER672
D	LEU675
B	ARG230
D	PHE685
D	CYS693
D	LEU705
D	VAL711
D	LYS720
D	THR723
D	ALA729
D	LEU741
D	TYR745
B	PRO236
B	THR238
B	GLY246
B	ALA253
B	ASN257
B	SER272

---

site_id	SWS_FT_FI5
Number of Residues	6
Details	SITE: Not glycated => ECO:0000269|PubMed:7358733

Chain	Residue	Details
B	VAL260
B	GLY283
B	LEU296
D	VAL660
D	GLY683
D	LEU696

---

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

Chain	Residue	Details
B	HIS202
D	HIS602
A	THR41
C	THR408
C	VAL417
C	THR441

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
B	ALA210
B	PHE245
D	ALA610
D	PHE645

---

site_id	SWS_FT_FI8
Number of Residues	6
Details	MOD_RES: Phosphothreonine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
B	ALA213
B	PRO251
B	LEU288
D	ALA613
D	PRO651
D	LEU688

---

site_id	SWS_FT_FI9
Number of Residues	4
Details	MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:4531009

Chain	Residue	Details
B	VAL260
B	GLY283
D	VAL660
D	GLY683

---

site_id	SWS_FT_FI10
Number of Residues	2
Details	MOD_RES: S-nitrosocysteine => ECO:0000269|PubMed:8637569, ECO:0000269|PubMed:9843411

Chain	Residue	Details
B	ASP294
D	ASP694
A	VAL132
A	LYS139
C	HIS503
C	LEU525
C	VAL532
C	LYS539

---

site_id	SWS_FT_FI11
Number of Residues	2
Details	MOD_RES: N6-acetyllysine; alternate => ECO:0000269|PubMed:4531009

Chain	Residue	Details
B	TYR345
D	TYR745
A	SER138
C	LEU509
C	VAL535
C	SER538

---

site_id	SWS_FT_FI12
Number of Residues	2
Details	CARBOHYD: N-linked (Glc) (glycation) valine; in Hb A1c => ECO:0000269|PubMed:635569

Chain	Residue	Details
B	HIS202
D	HIS602
A	THR41
C	THR408
C	VAL417
C	THR441

---

site_id	SWS_FT_FI13
Number of Residues	8
Details	CARBOHYD: N-linked (Glc) (glycation) lysine => ECO:0000269|PubMed:7358733

Chain	Residue	Details
B	SER209
B	VAL218
B	VAL267
B	GLU321
D	SER609
D	VAL618
D	VAL667
D	GLU721

---

site_id	SWS_FT_FI14
Number of Residues	2
Details	CARBOHYD: N-linked (Glc) (glycation) lysine; alternate => ECO:0000269|PubMed:7358733

Chain	Residue	Details
B	TYR345
D	TYR745

---