Structure of PDB 6en6 Chain B Binding Site BS02

Receptor Information
>6en6 Chain B (length=605) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLCWSLDPDLTNILASSRSYAML
LFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPT
FEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDM
WAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLEL
SPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQL
STVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLH
KIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPP
SRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFV
LQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEVL
KDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPDN
YPEGI
Ligand information
Ligand IDBJ2
InChIInChI=1S/C18H28N4O8/c1-9(15(25)22-7-3-5-12(22)17(27)28)20-14(18(29)30)11-4-2-6-21(11)16(26)10(19)8-13(23)24/h9-12,14,20H,2-8,19H2,1H3,(H,23,24)(H,27,28)(H,29,30)/t9-,10-,11-,12-,14-/m0/s1
InChIKeyAEFOOLCGQAWEBH-JNLQPACOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)C(=O)O
CACTVS 3.385C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CC(=O)O)N)C(=O)O
CACTVS 3.385C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
FormulaC18 H28 N4 O8
Name(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
ChEMBLCHEMBL4068536
DrugBank
ZINC
PDB chain6en6 Chain B Residue 710 [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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PDB6en6 The Design and Development of a Potent and Selective Novel Diprolyl Derivative That Binds to the N-Domain of Angiotensin-I Converting Enzyme.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q259 H331 A332 S333 A334 H361 E362 H365 Y369 E389 K489 H491 Y498 Y501
Binding residue
(residue number reindexed from 1)		Q253 H325 A326 S327 A328 H355 E356 H359 Y363 E383 K483 H485 Y492 Y495
Annotation score2
Binding affinityMOAD: Ki=11.45nM
Enzymatic activity
Catalytic site (original residue number in PDB) H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1) H325 A326 H355 E356 H359 E383 H485 Y495
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6en6, PDBe:6en6, PDBj:6en6
PDBsum6en6
PubMed29206036
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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