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Receptor Information

>3nxq Chain B (length=610) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLPQKTATCWSLDPDLTNILASS
RSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRS
WYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPA
HLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEF
FTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTR
VTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVS
TPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVF
SGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIR
YFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSR
PWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWH
PPLPDNYPEG

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 B Residue 700 [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	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)	Q259 H331 A332 S333 A334 H361 E362 H365 Y369 R381 E389 K489 F490 H491 T496 Y498 Y501
Annotation score	1

Catalytic site (original residue number in PDB)	H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1)	H331 A332 H361 E362 H365 E389 H491 Y501
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)

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Structure of PDB 3nxq Chain B Binding Site BS02