Structure of PDB 6s1z Chain A Binding Site BS01

Receptor Information
>6s1z Chain A (length=585) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSETEISQIVEWIEQRYQQTKAHQTLAAWEYGSNLTEFNLSKKTKAAADF
AEVAKAVAEELATLKRRIKKLAKLGYAALPADQFKELLGAIASMESNYAK
AKFCAYGDATKCDLSLDPELTEIFANHREPEELKYYWVQWYNATGAPVRE
SFQKYVELNRQAALRNNFSSGAAVWLNEYDDSTFEQQVDDVIEQIRPLYE
QLHAYVRYKLRQKYGDKLVSPTGPIPMHLLGNLWAQTWDNIADFTTPFPE
KKLLDVTDEMIRQGYTPIKMFQMGDDFFTSLNMTKLPQTFWDKSILEKPT
DGRDLVCHASAWDFFAIDDVRIKQCTRVNMREFFVVHHELGHIQYYLQYQ
HQPVEFRGGANPGFHEAVGDVLSLSVSTPKHLKKVGLLKDYEEDEQVKIN
QFYRAGVTKLVFLPFAYTLDKYRWGVFRGDIKPREYNCKFWEMRSRYSGV
EPPVVRTEQDFDPPAKYHVSADVEYLRYFVSYVIQFQFHRAACALAGEYV
KGDPEKTLNNCDIYQSTAAGNQLKEMLALGSSKPWPDAMEVLTGERKMSA
DAILEYFDPLYQWLLEENKRLGAHVGWTDSQKCVS
Ligand information
Ligand IDKS8
InChIInChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
InChIKeyWOIWWYDXDVSWAZ-RTWAWAEBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCP(=O)(CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)O
CACTVS 3.385OC(=O)[C@@H]1C[C@H](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
CACTVS 3.385OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)O
FormulaC23 H34 N O5 P
Namefosinoprilat
ChEMBLCHEMBL581
DrugBankDB14207
ZINCZINC000004213382
PDB chain6s1z Chain A Residue 704 [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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PDB6s1z Crystal structures of angiotensin-converting enzyme from Anopheles gambiae in its native form and with a bound inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q281 H353 A354 H383 E384 K511 Y512 H513 Y520 Y523 Y527
Binding residue
(residue number reindexed from 1)		Q236 H308 A309 H338 E339 K466 Y467 H468 Y475 Y478 Y482
Annotation score1
Binding affinityMOAD: ic50=1.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1) H308 A309 H338 E339 H342 E366 H468 Y478
Enzyme Commision number 3.4.-.-
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:6s1z, PDBe:6s1z, PDBj:6s1z
PDBsum6s1z
PubMed31682720
UniProtA0NFU8

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