Structure of PDB 9fmm Chain B Binding Site BS01

Receptor Information
>9fmm Chain B (length=669) 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
LPNMTQGFWENSMLTDPAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHH
EMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLL
SPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWM
KKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQ
FQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVV
GAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRIWN
DNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANRISFNFFVTAPK
NVSDIIPRTEVEKAIRMSR
Ligand information
Ligand IDA1IDX
InChIInChI=1S/C19H23ClFN3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyOOQXYGMWUYCKSJ-IRXDYDNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O
CACTVS 3.385CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)F)C(=O)O
FormulaC19 H23 Cl F N3 O4
Name(2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain9fmm Chain B Residue 802 [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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PDB9fmm Development of radiofluorinated MLN-4760 derivatives for PET imaging of the SARS-CoV-2 entry receptor ACE2
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R273 H345 P346 T371 E375 E402 H505 Y510 Y515
Binding residue
(residue number reindexed from 1)		R254 H321 P322 T347 E351 E378 H481 Y486 Y491
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:9fmm, PDBe:9fmm, PDBj:9fmm
PDBsum9fmm
PubMed39066808
UniProtQ9BYF1|ACE2_HUMAN Angiotensin-converting enzyme 2 (Gene Name=ACE2)

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