Structure of PDB 3kvn Chain X Binding Site BS01

Receptor Information
>3kvn Chain X (length=628) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHLEAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQN
GSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYR
TDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITG
GGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTP
ATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPA
SFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITG
QRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNV
GQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAA
GFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDL
KRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADY
ARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEY
AHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPE
LSLRGGYNWRKGEDDTQQSVSLALSLDF
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain3kvn Chain X Residue 623 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kvn Crystal structure of a full-length autotransporter.
Resolution2.499 Å
Binding residue
(original residue number in PDB)		S14 L15 N147 P188 V288 H289
Binding residue
(residue number reindexed from 1)		S20 L21 N153 P194 V294 H295
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0052689 carboxylic ester hydrolase activity
GO:0106435 carboxylesterase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0009247 glycolipid biosynthetic process
GO:0044010 single-species biofilm formation
GO:0048870 cell motility
GO:0071973 bacterial-type flagellum-dependent cell motility
GO:0071978 bacterial-type flagellum-dependent swarming motility
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kvn, PDBe:3kvn, PDBj:3kvn
PDBsum3kvn
PubMed20060837
UniProtO33407|ESTA_PSEAE Esterase EstA (Gene Name=estA)

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