Structure of PDB 3bkl Chain A Binding Site BS03

Receptor Information
>3bkl Chain A (length=582) 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
VVPFPSASMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSM
LEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQY
FMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSGGSDEH
DINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKY
QGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAG
HTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSASAM
LSYFKPLLDWLRTENELHGEKLGWPQYNWTPN
Ligand information
Ligand IDKAW
InChIInChI=1S/C30H31N3O6/c34-27(32-25(29(36)37)18-22-19-31-24-14-8-7-13-23(22)24)15-16-30(38,39)26(17-20-9-3-1-4-10-20)33-28(35)21-11-5-2-6-12-21/h1-14,19,25-26,31,38-39H,15-18H2,(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1
InChIKeyYDVCMWDLPUDBQG-UIOOFZCWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
ACDLabs 10.04O=C(c1ccccc1)NC(Cc2ccccc2)C(O)(O)CCC(=O)NC(C(=O)O)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[CH](Cc3ccccc3)NC(=O)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CCC(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4
FormulaC30 H31 N3 O6
NameN-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan
ChEMBL
DrugBank
ZINCZINC000024965023
PDB chain3bkl Chain A Residue 800 [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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PDB3bkl Probing the basis of domain-dependent inhibition using novel ketone inhibitors of Angiotensin-converting enzyme
Resolution2.18 Å
Binding residue
(original residue number in PDB)		H353 A354 S355 A356 H383 E384 H387 F391 E411 D415 F457 K511 F512 H513 V518 Y520 Y523
Binding residue
(residue number reindexed from 1)		H313 A314 S315 A316 H343 E344 H347 F351 E371 D375 F415 K469 F470 H471 V476 Y478 Y481
Annotation score1
Binding affinityMOAD: Ki=0.679uM
PDBbind-CN: -logKd/Ki=6.17,Ki=0.679uM
Enzymatic activity
Catalytic site (original residue number in PDB) H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1) H313 A314 H343 E344 H347 E371 H471 Y481
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:3bkl, PDBe:3bkl, PDBj:3bkl
PDBsum3bkl
PubMed18457420
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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