Structure of PDB 6tt4 Chain A Binding Site BS02

Receptor Information
>6tt4 Chain A (length=604) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLPTCWSLDPDLTNILASSRSYA
MLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNS
PTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLG
DMWAQTWSNIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSL
ELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTME
QLVVVHHEMGHIQYFLQYKDLPVSLREGANPGFHEAIGDVLALSVSTPEH
LHKIGLLDRVTNDTESDINYLLKMALDKIAFLPFGYLVDQWRWGVFSGRT
PPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVS
FVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQE
VLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLP
DNYP
Ligand information
Ligand IDFT8
InChIInChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
InChIKeyLVRLSYPNFFBYCZ-VGWMRTNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NC2CCSC3CCCC(N3C2=O)C(=O)O)S
CACTVS 3.385OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](C(=O)N[C@H]2CCS[C@H]3CCC[C@H](N3C2=O)C(=O)O)S
FormulaC19 H24 N2 O4 S2
NameOmapatrilat
ChEMBLCHEMBL289556
DrugBankDB00886
ZINCZINC000003809801
PDB chain6tt4 Chain A Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tt4 ACE-domain selectivity extends beyond direct interacting residues at the active site.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q259 H331 A332 S333 E362 H365 F435 K489 H491 Y498 Y501
Binding residue
(residue number reindexed from 1)		Q255 H327 A328 S329 E358 H361 F431 K485 H487 Y494 Y497
Annotation score1
Binding affinityBindingDB: Ki=0.015000nM,IC50=0.100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1) H327 A328 H357 E358 H361 E385 H487 Y497
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:6tt4, PDBe:6tt4, PDBj:6tt4
PDBsum6tt4
PubMed32195541
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

[Back to BioLiP]