Structure of PDB 7q25 Chain A Binding Site BS01

Receptor Information
>7q25 Chain A (length=611) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLPKTATCWSLDPDLTNILASSR
SYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSW
YNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAH
LLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFF
TSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRV
TMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVST
PEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFS
GRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRY
FVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRP
WQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHP
PLPDNYPEGID
Ligand information
Ligand ID8J9
InChIInChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1
InChIKeyQJZUXIPDHISQFZ-FKBYEOEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N[C@@H](CCc2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(CCc2ccccc2)C(=O)O
CACTVS 3.385CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O
FormulaC25 H32 N2 O6
Name(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid
ChEMBLCHEMBL5077796
DrugBank
ZINC
PDB chain7q25 Chain A Residue 701 [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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PDB7q25 Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q259 H331 A332 T358 H361 E362 H365 E389 D393 K489 H491 T496 Y498 Y501 F505
Binding residue
(residue number reindexed from 1)		Q258 H330 A331 T357 H360 E361 H364 E388 D392 K488 H490 T495 Y497 Y500 F504
Annotation score2
Enzymatic activity
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
View graph for
Cellular Component
External links
PDB RCSB:7q25, PDBe:7q25, PDBj:7q25
PDBsum7q25
PubMed35113565
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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