Structure of PDB 3dwb Chain A Binding Site BS02

Receptor Information
>3dwb Chain A (length=660) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEACVSVTSSILSSMDPTVDPCHDFFSYACGGWIKANPVPDGHSRWGTFS
NLWEHNQAIIKHLLENSTASVSEAERKAQVYYRACMNETRIEELRAKPLM
ELIERLGGWNITGPWAKDNFQDTLQVVTAHYRTSPFFSVYVSADSKNSNS
NVIQVDQSGLGLPSRDYYLNKTENEKVLTGYLNYMVQLGKLLGGGDEEAI
RPQMQQILDFETALANITIPQEKRRDEELIYHKVTAAELQTLAPAINWLP
FLNTIFYPVEINESEPIVVYDKEYLEQISTLINTTDRCLLNNYMIWNLVR
KTSSFLDQRFQDADEKFMEVMWKFCVSDTENNLGFALGPMFVKATFAEDS
KSIATEIILEIKKAFEESLSTLKWMDEETRKSAKEKADAIYNMIGYPNFI
MDPKELDKVFNDYTAVPDLYFENAMRFFNFSWRVTADQLRKAPNRDQWSM
TPPMVNAYYSPTKNEIVFPAGILQAPFYTRSSPKALNFGGIGVVVGHELT
HAFDDQGREYDKDGNLRPWWKNSSVEAFKRQTECMVEQYSNYSVNGEPVN
GRHTLGENIADNGGLKAAYRAYQNWVKKNGAEHSLPTLGLTNNQLFFLGF
AQVWCSVRTPESSHEGLITDPHSPSRFRVIGSLSNSKEFSEHFRCPPGSP
MNPPHKCEVW
Ligand information
Ligand ID5HD
InChIInChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2
InChIKeyVICIXNZSEUYGFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OCCCCC(CCO)CCCCO
OpenEye OEToolkits 1.5.0C(CCO)CC(CCCCO)CCO
FormulaC11 H24 O3
Name5-(2-hydroxyethyl)nonane-1,9-diol
ChEMBL
DrugBankDB07171
ZINCZINC000053683860
PDB chain3dwb Chain A Residue 816 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3dwb Structure of human endothelin-converting enzyme I complexed with phosphoramidon
Resolution2.38 Å
Binding residue
(original residue number in PDB)		V519 V544 Q557
Binding residue
(residue number reindexed from 1)		V409 V434 Q447
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H607 E608 H611 E667 D671 H732 R738
Catalytic site (residue number reindexed from 1) H497 E498 H501 E557 D561 H622 R628
Enzyme Commision number 3.4.24.71: endothelin-converting enzyme 1.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3dwb, PDBe:3dwb, PDBj:3dwb
PDBsum3dwb
PubMed18992253
UniProtP42892|ECE1_HUMAN Endothelin-converting enzyme 1 (Gene Name=ECE1)

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