Structure of PDB 3bkk Chain A

Receptor sequence

>3bkkA (length=586) Species: 9606 (Homo sapiens)

VTDEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQ
IAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNK
ILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRD
KAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLF
QELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIY
DLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQ
KSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGH
IQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEG
GSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWS
LRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEAL
CQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQM
SASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTP

3D structure

• PDB: 3bkk Probing the basis of domain-dependent inhibition using novel ketone inhibitors of Angiotensin-converting enzyme
• Chain: A
• Resolution: 2.17 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): H353 A354 H383 E384 H387 E411 H513 Y523
• Catalytic site (residue number reindexed from 1): H316 A317 H346 E347 H350 E374 H476 Y486
• Enzyme Commision number: 3.4.15.1: peptidyl-dipeptidase A.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	FUC	A	S45 E49	S8 E12
BS02	ZN	A	H383 H387 E411	H346 H350 E374
BS03	KAF	A	Q281 H353 A354 S355 A356 H383 E384 H387 F391 E411 K511 F512 H513 V518 Y520 Y523	Q244 H316 A317 S318 A319 H346 E347 H350 F354 E374 K474 F475 H476 V481 Y483 Y486	MOAD: Ki=0.83uM PDBbind-CN: -logKd/Ki=6.08,Ki=0.83uM

Gene Ontology

Molecular Function

• GO:0008237 metallopeptidase activity
• GO:0008241 peptidyl-dipeptidase activity

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3bkk, PDBe:3bkk, PDBj:3bkk
• PDBsum: 3bkk
• PubMed: 18457420
• UniProt: P12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)