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Receptor Information

>4bzr Chain A (length=581) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIA
NHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKIL
LDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKA
GRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQE
LQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDL
VVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKS
MLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQ
YFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSDEHD
INFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQ
GLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGH
TGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSASAML
SYFKPLLDWLRTENELHGEKLGWPQYNWTPN

Ligand ID

K26

InChI

InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1

InChIKey

ZFRNBYWFOLDQKG-FDMHNHSTSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.6.1	CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352	CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)[P](O)(O)=O
OpenEye OEToolkits 1.6.1	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352	CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O
ACDLabs 10.04	O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C

Formula

C25 H34 N3 O8 P

Name

N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID

PDB chain

4bzr Chain A Residue 1627 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4bzr Interkingdom Pharmacology of Angiotensin-I Converting Enzyme Inhibitor Phosphonates Produced by Actinomycetes
Resolution	1.84 Å
Binding residue (original residue number in PDB)	A354 S355 A356 W357 D358 Y360 H383 E384 H387 F391 H410 E411 F512 V518 Y523
Binding residue (residue number reindexed from 1)	A315 S316 A317 W318 D319 Y321 H344 E345 H348 F352 H371 E372 F469 V475 Y480
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.60,IC50=25nM BindingDB: Ki=11nM,IC50=110nM

Catalytic site (original residue number in PDB)	H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1)	H314 A315 H344 E345 H348 E372 H470 Y480
Enzyme Commision number	3.4.15.1: peptidyl-dipeptidase A.

	Molecular Function
GO:0008237	metallopeptidase activity
GO:0008241	peptidyl-dipeptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0016020	membrane

PDB	RCSB:4bzr, PDBe:4bzr, PDBj:4bzr
PDBsum	4bzr
PubMed	24900839
UniProt	P12821\|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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Structure of PDB 4bzr Chain A Binding Site BS02