Structure of PDB 2x95 Chain A Binding Site BS02

Receptor Information
>2x95 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]
ALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEIS
AELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAEL
LDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYW
REFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQ
LEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQ
WSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLP
QDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVH
HELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGL
LKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWN
CAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQ
FYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPD
ALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVS
Ligand information
Ligand IDX95
InChIInChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1
InChIKeyJXNGDSIPMBNTNL-KMDXXIMOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3
CACTVS 3.352NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)O
CACTVS 3.352NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
FormulaC27 H34 N4 O5
Name(S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN
ChEMBLCHEMBL1236770
DrugBank
ZINCZINC000058655533
PDB chain2x95 Chain A Residue 1623 [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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PDB2x95 High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Q265 H337 A338 T364 H367 E368 H371 E395 D399 K495 H497 V502 Y504 Y507 F511
Binding residue
(residue number reindexed from 1)		Q249 H321 A322 T348 H351 E352 H355 E379 D383 K479 H481 V486 Y488 Y491 F495
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.95,Ki=11.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) H337 A338 H367 E368 H371 E395 H497 Y507
Catalytic site (residue number reindexed from 1) H321 A322 H351 E352 H355 E379 H481 Y491
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:2x95, PDBe:2x95, PDBj:2x95
PDBsum2x95
PubMed20488190
UniProtQ10714|ACE_DROME Angiotensin-converting enzyme (Gene Name=Ance)

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