Structure of PDB 1j36 Chain A Binding Site BS02

Receptor Information
>1j36 Chain A (length=598) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQAKEYLENLNKELAKRTNVETEAAWAYRSAITDENEKKKNEISAELAKF
MKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSA
MESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDK
AGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFA
DIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIAD
IVSPFPEKPLVDVSAEMEKQAYTPLKMFQMGDDFFTSMNLTKLPQDFWDK
SIIEKPTDGRDLVCHASAWDFYLIDDVRIKQCTRVTQDQLFTVHHELGHI
QYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVR
DDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKL
RDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSAC
IKAGQYDPDNVELPLDNCDIYGSARAGAAFHNMLSMGASKPWPDALEAFN
GERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWITSNKCVSSHHHHH
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 chain1j36 Chain A Residue 801 [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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PDB1j36 Crystal structure of Drosophila angiotensin I-converting enzyme bound to captopril and lisinopril
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q265 H337 A338 E368 E395 K495 H497 Y504 Y507
Binding residue
(residue number reindexed from 1)		Q243 H315 A316 E346 E373 K473 H475 Y482 Y485
Annotation score1
Binding affinityMOAD: Ki=18nM
PDBbind-CN: -logKd/Ki=7.74,Ki=18nM
Enzymatic activity
Catalytic site (original residue number in PDB) H337 A338 H367 E368 H371 E395 H497 Y507
Catalytic site (residue number reindexed from 1) H315 A316 H345 E346 H349 E373 H475 Y485
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:1j36, PDBe:1j36, PDBj:1j36
PDBsum1j36
PubMed12633854
UniProtQ10714|ACE_DROME Angiotensin-converting enzyme (Gene Name=Ance)

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