Structure of PDB 7q27 Chain A Binding Site BS03

Receptor Information
>7q27 Chain A (length=586) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIA
QHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKIL
LDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKA
GRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQE
LQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDL
VVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKS
MLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQ
YFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGS
DEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLR
LKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQ
AAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSA
SAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNS
Ligand information
Ligand ID8KC
InChIInChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1
InChIKeyYWBHCYRCVYEOPE-HJOGWXRNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
CACTVS 3.385CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
FormulaC27 H33 N3 O5
Name(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
ChEMBLCHEMBL5075705
DrugBank
ZINC
PDB chain7q27 Chain A Residue 707 [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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PDB7q27 Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Q281 H353 A354 H383 E384 H387 E411 D415 K511 H513 V518 Y520 Y523
Binding residue
(residue number reindexed from 1)		Q242 H314 A315 H344 E345 H348 E372 D376 K472 H474 V479 Y481 Y484
Annotation score2
Enzymatic activity
Enzyme Commision number 3.4.15.1: peptidyl-dipeptidase A.
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008241 peptidyl-dipeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7q27, PDBe:7q27, PDBj:7q27
PDBsum7q27
PubMed35113565
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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