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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 ID LPR InChI InChI=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 InChIKey RLAWWYSOJDYHDC-BZSNNMDCSA-N SMILES Software SMILES CACTVS 3.341 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O CACTVS 3.341 NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2CCC[CH]2C(O)=O ACDLabs 10.04 O=C(O)C2N(C(=O)C(NC(C(=O)O)CCc1ccccc1)CCCCN)CCC2 OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)N2CCCC2C(=O)O Formula C21 H31 N3 O5 Name [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE; LISINOPRIL ChEMBL CHEMBL1237 DrugBank DB00722 ZINC ZINC000003812863 PDB chain 1j36 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1j36 Crystal structure of Drosophila angiotensin I-converting enzyme bound to captopril and lisinopril Resolution 2.4 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 score 1 Binding affinity MOAD: 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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