Structure of PDB 2x96 Chain A Binding Site BS01

Receptor Information
>2x96 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 IDRX3
InChIInChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1
InChIKeyIMPJIKIXNAGRCR-RRFVUZEHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)O
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
ACDLabs 10.04O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCCC5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4
FormulaC33 H36 N3 O7 P
NameN-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN;
RXPA380
ChEMBLCHEMBL571716
DrugBank
ZINC
PDB chain2x96 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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PDB2x96 High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q266 H337 A338 S339 A340 H367 E368 H371 F375 H394 E395 D399 F441 K495 H497 V502 Y504 Y507
Binding residue
(residue number reindexed from 1)		Q250 H321 A322 S323 A324 H351 E352 H355 F359 H378 E379 D383 F425 K479 H481 V486 Y488 Y491
Annotation score1
Binding affinityMOAD: Ki=94uM
PDBbind-CN: -logKd/Ki=4.03,Ki=94uM
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:2x96, PDBe:2x96, PDBj:2x96
PDBsum2x96
PubMed20488190
UniProtQ10714|ACE_DROME Angiotensin-converting enzyme (Gene Name=Ance)

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