Structure of PDB 3a9i Chain A Binding Site BS02

Receptor Information
>3a9i Chain A (length=347) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASP
QSRKDAEVLASLGLKAKVVTHIQCRLDAAKVAVETGVQGIDLLFGTSKYL
DIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPY
VDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANA
YEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEM
LPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYP
PEVFGVKGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA
Ligand information
Ligand IDLYS
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
InChIKeyKDXKERNSBIXSRK-YFKPBYRVSA-O
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCC[NH3+])C(O)=O
ACDLabs 10.04O=C(O)C(N)CCCC[NH3+]
OpenEye OEToolkits 1.5.0C(CC[NH3+])C[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CCCC[NH3+])C(O)=O
OpenEye OEToolkits 1.5.0C(CC[NH3+])CC(C(=O)O)N
FormulaC6 H15 N2 O2
NameLYSINE
ChEMBL
DrugBank
ZINC
PDB chain3a9i Chain A Residue 378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a9i Mechanism of substrate recognition and insight into feedback inhibition of homocitrate synthase from Thermus thermophilus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R12 D92 S135 T166 H195 H197
Binding residue
(residue number reindexed from 1)		R11 D91 S128 T159 H188 H190
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.15,Ki=70.7uM
Enzymatic activity
Enzyme Commision number 2.3.3.14: homocitrate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004410 homocitrate synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0046872 metal ion binding
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0009085 lysine biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0019878 lysine biosynthetic process via aminoadipic acid
GO:0043436 oxoacid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3a9i, PDBe:3a9i, PDBj:3a9i
PDBsum3a9i
PubMed19996101
UniProtO87198|HOSA_THET2 Homocitrate synthase (Gene Name=lys20)

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