Structure of PDB 3dwb Chain A Binding Site BS03

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 IDRDF
InChIInChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
InChIKeyZPHBZEQOLSRPAK-XLCYBJAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)O)O)O)O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)C)(O)NC(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CC(C)C
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[P@](=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O)O)O)O
CACTVS 3.341CC(C)C[C@H](N[P@@](O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
CACTVS 3.341CC(C)C[CH](N[P](O)(=O)O[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
FormulaC23 H34 N3 O10 P
NameN-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN;
PHOSPHORAMIDON
ChEMBLCHEMBL479579
DrugBankDB02557
ZINCZINC000004475339
PDB chain3dwb Chain A Residue 817 [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)		F149 V565 N566 A567 V604 H607 E608 H611 E667 H732 R738
Binding residue
(residue number reindexed from 1)		F49 V455 N456 A457 V494 H497 E498 H501 E557 H622 R628
Annotation score1
Binding affinityMOAD: ic50=0.65uM
PDBbind-CN: -logKd/Ki=6.19,IC50=0.65uM
BindingDB: IC50=1200nM
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

View graph for
Molecular Function
View graph for
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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