Structure of PDB 3bkk Chain A Binding Site BS01

Receptor Information
>3bkk 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]
VTDEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQ
IAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNK
ILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRD
KAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLF
QELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIY
DLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQ
KSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGH
IQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEG
GSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWS
LRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEAL
CQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQM
SASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTP
Ligand information
Ligand IDFUC
InChIInChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKeySHZGCJCMOBCMKK-SXUWKVJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)C
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
FormulaC6 H12 O5
Namealpha-L-fucopyranose;
alpha-L-fucose;
6-deoxy-alpha-L-galactopyranose;
L-fucose;
fucose
ChEMBLCHEMBL1232862
DrugBankDB04473
ZINCZINC000001532814
PDB chain3bkk Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bkk Probing the basis of domain-dependent inhibition using novel ketone inhibitors of Angiotensin-converting enzyme
Resolution2.17 Å
Binding residue
(original residue number in PDB)		S45 E49
Binding residue
(residue number reindexed from 1)		S8 E12
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1) H316 A317 H346 E347 H350 E374 H476 Y486
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bkk, PDBe:3bkk, PDBj:3bkk
PDBsum3bkk
PubMed18457420
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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