Structure of PDB 2x91 Chain A Binding Site BS01

Receptor Information
>2x91 Chain A (length=595) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAEL
AKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDT
LSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREF
YDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLED
IFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSE
IADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDF
WDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHEL
GHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKD
YVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAF
WKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYK
SACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALE
AFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS
Ligand information
Ligand IDLPR
InChIInChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeyRLAWWYSOJDYHDC-BZSNNMDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
CACTVS 3.341NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
ACDLabs 10.04O=C(O)C2N(C(=O)C(NC(C(=O)O)CCc1ccccc1)CCCCN)CCC2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)N2CCCC2C(=O)O
FormulaC21 H31 N3 O5
Name[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE;
LISINOPRIL
ChEMBLCHEMBL1237
DrugBankDB00722
ZINCZINC000003812863
PDB chain2x91 Chain A Residue 1615 [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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PDB2x91 High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Q265 H337 A338 H367 E368 E395 K495 H497 V502 Y504 Y507
Binding residue
(residue number reindexed from 1)		Q246 H318 A319 H348 E349 E376 K476 H478 V483 Y485 Y488
Annotation score1
Binding affinityMOAD: Ki=180nM
PDBbind-CN: -logKd/Ki=6.74,Ki=180nM
Enzymatic activity
Catalytic site (original residue number in PDB) H337 A338 H367 E368 H371 E395 H497 Y507
Catalytic site (residue number reindexed from 1) H318 A319 H348 E349 H352 E376 H478 Y488
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:2x91, PDBe:2x91, PDBj:2x91
PDBsum2x91
PubMed20488190
UniProtQ10714|ACE_DROME Angiotensin-converting enzyme (Gene Name=Ance)

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