BioLiP

Receptor Information

>3nxq Chain A (length=607) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLTATCWSLDPDLTNILASSRSY
AMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYN
SPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLL
GDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTS
LELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTM
DQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPE
HLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGR
TPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFV
SFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQ
EVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPL
PDNYPEG

Ligand ID

RX4

InChI

InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1

InChIKey

OCAZUTUOYLAIOA-OSRSDYAFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C)O)C(=O)NC(C)C(=O)N
ACDLabs 12.01	O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)C
CACTVS 3.370	C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(N)=O
OpenEye OEToolkits 1.7.0	C[C@H](C[P@@](=O)([C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)C(=O)N[C@@H](C)C(=O)N
CACTVS 3.370	C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(N)=O

Formula

C21 H31 N4 O8 P

Name

N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine;
Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2;
RXP407

PDB chain

3nxq Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3nxq The N domain of human angiotensin-I-converting enzyme: the role of N-glycosylation and the crystal structure in complex with an N domain-specific phosphinic inhibitor, RXP407.
Resolution	1.99 Å
Binding residue (original residue number in PDB)	Q259 H331 A332 S333 A334 H361 E362 H365 Y369 R381 E389 K489 F490 H491 T496 Y498 Y501
Binding residue (residue number reindexed from 1)	Q256 H328 A329 S330 A331 H358 E359 H362 Y366 R378 E386 K486 F487 H488 T493 Y495 Y498
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.15,Ki=7nM

Catalytic site (original residue number in PDB)	H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1)	H328 A329 H358 E359 H362 E386 H488 Y498
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:3nxq, PDBe:3nxq, PDBj:3nxq
PDBsum	3nxq
PubMed	20826823
UniProt	P12821\|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

[Back to BioLiP]

Structure of PDB 3nxq Chain A Binding Site BS02