Structure of PDB 8i91 Chain A Binding Site BS01

Receptor Information
>8i91 Chain A (length=749) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKW
SAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTI
LNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWR
SEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSR
GQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGD
MWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVG
LPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDF
LTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLK
SIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIP
KDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRT
LYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLA
LENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIK
VRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEED
VRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLND
NSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDR
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain8i91 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8i91 Structural insight into the substrate recognition and transport mechanism of amino acid transporter complex ACE2-B 0 AT1 and ACE2-SIT1.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		H374 H378 E402
Binding residue
(residue number reindexed from 1)		H355 H359 E383
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.17.-
3.4.17.23: angiotensin-converting enzyme 2.
Gene Ontology
Molecular Function
GO:0001618 virus receptor activity
GO:0004175 endopeptidase activity
GO:0004180 carboxypeptidase activity
GO:0005515 protein binding
GO:0008237 metallopeptidase activity
GO:0008241 peptidyl-dipeptidase activity
GO:0008270 zinc ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0001817 regulation of cytokine production
GO:0002003 angiotensin maturation
GO:0003051 angiotensin-mediated drinking behavior
GO:0003081 regulation of systemic arterial blood pressure by renin-angiotensin
GO:0006508 proteolysis
GO:0015827 tryptophan transport
GO:0019058 viral life cycle
GO:0019065 receptor-mediated endocytosis of virus by host cell
GO:0019229 regulation of vasoconstriction
GO:0022898 regulation of transmembrane transporter activity
GO:0042127 regulation of cell population proliferation
GO:0046718 symbiont entry into host cell
GO:0046813 receptor-mediated virion attachment to host cell
GO:0048662 negative regulation of smooth muscle cell proliferation
GO:0050727 regulation of inflammatory response
GO:0051957 positive regulation of amino acid transport
GO:0060135 maternal process involved in female pregnancy
GO:0060452 positive regulation of cardiac muscle contraction
GO:0061025 membrane fusion
GO:0070373 negative regulation of ERK1 and ERK2 cascade
GO:0097746 blood vessel diameter maintenance
GO:0098670 entry receptor-mediated virion attachment to host cell
GO:1903598 positive regulation of gap junction assembly
GO:1903779 regulation of cardiac conduction
GO:1905737 positive regulation of L-proline import across plasma membrane
GO:2000272 negative regulation of signaling receptor activity
GO:2000379 positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005788 endoplasmic reticulum lumen
GO:0005886 plasma membrane
GO:0005929 cilium
GO:0009986 cell surface
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0030666 endocytic vesicle membrane
GO:0031526 brush border membrane
GO:0042995 cell projection
GO:0045121 membrane raft
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8i91, PDBe:8i91, PDBj:8i91
PDBsum8i91
PubMed37684251
UniProtQ9BYF1|ACE2_HUMAN Angiotensin-converting enzyme 2 (Gene Name=ACE2)

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