Structure of PDB 2ydm Chain A Binding Site BS02

Receptor Information
>2ydm Chain A (length=574) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIA
NHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKIL
LDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKA
GRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQE
LQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDL
VVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKS
MLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQ
YFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSDEHD
INFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQ
GLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGH
TGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSASAML
SYFKPLLDWLRTENELHGEKLGWQ
Ligand information
Ligand IDSLC
InChIInChI=1S/C9H13NO3Se/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h7,14H,1-5H2,(H,12,13)/t7-/m0/s1
InChIKeyYLSOIJMYGUURIT-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)[C@@H]1CCCN1C(=O)C(=C)C[SeH]
CACTVS 3.370OC(=O)[CH]1CCCN1C(=O)C(=C)C[SeH]
OpenEye OEToolkits 1.7.0C=C(C[SeH])C(=O)N1CCCC1C(=O)O
ACDLabs 12.01O=C(O)C1N(C(=O)\\C(=C)C[SeH])CCC1
FormulaC9 H13 N O3 Se
NameSELENO-CAPTOPRIL;
1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE
ChEMBL
DrugBank
ZINC
PDB chain2ydm Chain A Residue 1626 [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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PDB2ydm Structural Characterization of Angiotensin-I Converting Enzyme in Complex with a Selenium Analogue of Captopril
Resolution2.44 Å
Binding residue
(original residue number in PDB)		Q281 H353 H383 E384 K511 H513 Y520 Y523
Binding residue
(residue number reindexed from 1)		Q242 H314 H344 E345 K468 H470 Y477 Y480
Annotation score2
Binding affinityMOAD: ic50=36.4nM
PDBbind-CN: -logKd/Ki=7.44,IC50=36.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1) H314 A315 H344 E345 H348 E372 H470 Y480
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:2ydm, PDBe:2ydm, PDBj:2ydm
PDBsum2ydm
PubMed21810173
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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