Structure of PDB 6tt3 Chain A Binding Site BS02

Receptor Information
>6tt3 Chain A (length=603) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLTCWSLDPDLTNILASSRSYAM
LLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSP
TFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGD
MWAQTWSNIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLE
LSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMEQ
LVVVHHEMGHIQYFLQYKDLPVSLREGANPGFHEAIGDVLALSVSTPEHL
HKIGLLDRVTNDTESDINYLLKMALDKIAFLPFGYLVDQWRWGVFSGRTP
PSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSF
VLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEV
LKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPD
NYP
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 chain6tt3 Chain A Residue 714 [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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PDB6tt3 ACE-domain selectivity extends beyond direct interacting residues at the active site.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q259 H331 A332 S333 A334 H361 E362 H365 E389 K489 H491 Y498 Y501
Binding residue
(residue number reindexed from 1)		Q254 H326 A327 S328 A329 H356 E357 H360 E384 K484 H486 Y493 Y496
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1) H326 A327 H356 E357 H360 E384 H486 Y496
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:6tt3, PDBe:6tt3, PDBj:6tt3
PDBsum6tt3
PubMed32195541
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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