3R5I
Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312
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 | 3 |
Details | BINDING SITE FOR RESIDUE OXY A 142 |
Chain | Residue |
A | HIS58 |
A | VAL62 |
A | HEM143 |
site_id | AC2 |
Number of Residues | 18 |
Details | BINDING SITE FOR RESIDUE HEM A 143 |
Chain | Residue |
A | LEU83 |
A | LEU86 |
A | HIS87 |
A | LEU91 |
A | ASN97 |
A | PHE98 |
A | LEU101 |
A | LEU136 |
A | OXY142 |
A | 3R5145 |
A | HOH163 |
B | LYS95 |
A | TYR42 |
A | PHE43 |
A | HIS45 |
A | PHE46 |
A | HIS58 |
A | LYS61 |
site_id | AC3 |
Number of Residues | 9 |
Details | BINDING SITE FOR RESIDUE 3R5 A 144 |
Chain | Residue |
A | VAL1 |
A | PRO77 |
A | SER131 |
A | THR134 |
A | HOH161 |
C | VAL1 |
C | THR134 |
C | SER138 |
C | 3R5144 |
site_id | AC4 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE 3R5 A 145 |
Chain | Residue |
A | ALA82 |
A | LEU83 |
A | LEU86 |
A | LYS90 |
A | HEM143 |
B | LYS95 |
B | LEU96 |
site_id | AC5 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE OXY B 147 |
Chain | Residue |
B | LEU28 |
B | PHE42 |
B | HIS63 |
B | VAL67 |
B | HEM148 |
site_id | AC6 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE HEM B 148 |
Chain | Residue |
B | THR38 |
B | PHE41 |
B | PHE42 |
B | HIS63 |
B | LEU88 |
B | HIS92 |
B | LEU96 |
B | VAL98 |
B | ASN102 |
B | PHE103 |
B | LEU106 |
B | LEU141 |
B | OXY147 |
B | HOH288 |
site_id | AC7 |
Number of Residues | 6 |
Details | BINDING SITE FOR RESIDUE SO4 B 149 |
Chain | Residue |
B | LEU78 |
B | ASP79 |
B | ASN80 |
B | LEU81 |
B | HOH287 |
D | HOH307 |
site_id | AC8 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE SO4 B 150 |
Chain | Residue |
B | HIS143 |
B | HIS146 |
D | LYS82 |
D | HIS143 |
D | HIS146 |
site_id | AC9 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE OXY C 142 |
Chain | Residue |
C | HIS58 |
C | VAL62 |
C | HEM143 |
site_id | BC1 |
Number of Residues | 17 |
Details | BINDING SITE FOR RESIDUE HEM C 143 |
Chain | Residue |
C | TYR42 |
C | PHE43 |
C | PHE46 |
C | HIS58 |
C | LYS61 |
C | LEU83 |
C | LEU86 |
C | HIS87 |
C | LEU91 |
C | VAL93 |
C | ASN97 |
C | PHE98 |
C | LEU101 |
C | LEU136 |
C | OXY142 |
C | HOH165 |
C | HOH194 |
site_id | BC2 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE 3R5 C 144 |
Chain | Residue |
A | THR134 |
A | 3R5144 |
C | VAL1 |
C | PRO77 |
C | ALA130 |
C | SER131 |
C | THR134 |
C | HOH160 |
site_id | BC3 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE OXY D 147 |
Chain | Residue |
D | HIS63 |
D | VAL67 |
D | HEM148 |
site_id | BC4 |
Number of Residues | 15 |
Details | BINDING SITE FOR RESIDUE HEM D 148 |
Chain | Residue |
D | PHE41 |
D | PHE42 |
D | HIS63 |
D | LYS66 |
D | LEU88 |
D | HIS92 |
D | LEU96 |
D | ASN102 |
D | PHE103 |
D | LEU106 |
D | LEU141 |
D | OXY147 |
D | HOH242 |
D | HOH309 |
D | THR38 |
site_id | BC5 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE SO4 D 149 |
Chain | Residue |
D | LEU78 |
D | ASP79 |
D | LEU81 |
D | LYS82 |
D | HOH183 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 8 |
Details | BINDING: |
Chain | Residue | Details |
B | VAL1 | |
B | HIS2 | |
B | LYS82 | |
B | HIS143 | |
D | VAL1 | |
D | HIS2 | |
D | LYS82 | |
D | HIS143 |
site_id | SWS_FT_FI2 |
Number of Residues | 2 |
Details | BINDING: distal binding residue |
Chain | Residue | Details |
B | HIS63 | |
D | HIS63 |
site_id | SWS_FT_FI3 |
Number of Residues | 2 |
Details | BINDING: proximal binding residue |
Chain | Residue | Details |
B | HIS92 | |
A | LEU91 | |
A | LEU106 | |
A | THR108 | |
A | VAL121 | |
A | SER133 | |
C | THR8 | |
C | ALA13 | |
C | TYR24 | |
C | LEU29 | |
C | HIS45 | |
D | HIS92 | |
C | ASP47 | |
C | SER52 | |
C | VAL55 | |
C | GLY59 | |
C | LEU91 | |
C | LEU106 | |
C | THR108 | |
C | VAL121 | |
C | SER133 | |
A | TYR24 | |
A | LEU29 | |
A | HIS45 | |
A | ASP47 | |
A | SER52 | |
A | VAL55 | |
A | GLY59 |
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 | GLU7 | |
B | GLY74 | |
B | THR84 | |
B | HIS92 | |
B | ARG104 | |
B | LEU110 | |
B | GLY119 | |
B | PHE122 | |
B | ALA128 | |
B | ALA140 | |
B | LYS144 | |
B | GLY25 | |
D | GLU7 | |
D | GLY25 | |
D | GLY29 | |
D | TYR35 | |
D | TRP37 | |
D | PHE45 | |
D | ASP52 | |
D | GLY56 | |
D | PHE71 | |
D | GLY74 | |
B | GLY29 | |
D | THR84 | |
D | HIS92 | |
D | ARG104 | |
D | LEU110 | |
D | GLY119 | |
D | PHE122 | |
D | ALA128 | |
D | ALA140 | |
D | LYS144 | |
B | TYR35 | |
B | TRP37 | |
B | PHE45 | |
B | ASP52 | |
B | GLY56 | |
B | PHE71 |
site_id | SWS_FT_FI5 |
Number of Residues | 6 |
Details | SITE: Not glycated => ECO:0000269|PubMed:7358733 |
Chain | Residue | Details |
B | LYS59 | |
B | LYS82 | |
B | LYS95 | |
D | LYS59 | |
D | LYS82 | |
D | LYS95 |
site_id | SWS_FT_FI6 |
Number of Residues | 2 |
Details | MOD_RES: N-pyruvate 2-iminyl-valine; in Hb A1b |
Chain | Residue | Details |
B | VAL1 | |
D | VAL1 | |
A | LYS40 | |
C | LYS7 | |
C | LYS16 | |
C | LYS40 |
site_id | SWS_FT_FI7 |
Number of Residues | 4 |
Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:24275569 |
Chain | Residue | Details |
B | SER9 | |
B | SER44 | |
D | SER9 | |
D | SER44 |
site_id | SWS_FT_FI8 |
Number of Residues | 6 |
Details | MOD_RES: Phosphothreonine => ECO:0007744|PubMed:24275569 |
Chain | Residue | Details |
B | THR12 | |
B | THR50 | |
B | THR87 | |
D | THR12 | |
D | THR50 | |
D | THR87 |
site_id | SWS_FT_FI9 |
Number of Residues | 4 |
Details | MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:4531009 |
Chain | Residue | Details |
B | LYS59 | |
B | LYS82 | |
D | LYS59 | |
D | LYS82 |
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 | CYS93 | |
D | CYS93 | |
A | SER131 | |
A | SER138 | |
C | SER102 | |
C | SER124 | |
C | SER131 | |
C | SER138 |
site_id | SWS_FT_FI11 |
Number of Residues | 2 |
Details | MOD_RES: N6-acetyllysine; alternate => ECO:0000269|PubMed:4531009 |
Chain | Residue | Details |
B | LYS144 | |
D | LYS144 | |
A | THR137 | |
C | THR108 | |
C | THR134 | |
C | THR137 |
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 | VAL1 | |
D | VAL1 | |
A | LYS40 | |
C | LYS7 | |
C | LYS16 | |
C | LYS40 |
site_id | SWS_FT_FI13 |
Number of Residues | 8 |
Details | CARBOHYD: N-linked (Glc) (glycation) lysine => ECO:0000269|PubMed:7358733 |
Chain | Residue | Details |
B | LYS8 | |
B | LYS17 | |
B | LYS66 | |
B | LYS120 | |
D | LYS8 | |
D | LYS17 | |
D | LYS66 | |
D | LYS120 |
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 | LYS144 | |
D | LYS144 |