Structure of PDB 3pul Chain B Binding Site BS01

Receptor Information
>3pul Chain B (length=291) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIQGSIVAIVTPMLKDGGVDWKSLEKLVEWHIEQGTNSIVAVGTTGEAST
LSMEEHTQVIKEIIRVANKRIPIIAGTGANSTREAIELTKAAKDLGADAA
LLVTPYYNKPTQEGLYQHYKAIAEAVELPLILYNVPGRTGVDLSNDTAVR
LAEIPNIVGIKDATGDVPRGKALIDALNGKMAVYSGDDETAWELMLLGAD
GNISVTANIAPKAMSEVCAVAIAKDEQQAKTLNNKIANLHNILFCESNPI
PVKWALHEMGLIDTGIRLPLTPLAEQYREPLRNALKDAGII
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 chain3pul Chain B Residue 292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pul Crystal structure of the complex of Dhydrodipicolinate synthase from Acinetobacter baumannii with lysine at 2.3A resolution
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R138 F244 E246 S247 N248
Binding residue
(residue number reindexed from 1)		R138 F244 E246 S247 N248
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T44 Y107 Y133 R138 K161 I203
Catalytic site (residue number reindexed from 1) T44 Y107 Y133 R138 K161 I203
Enzyme Commision number 4.3.3.7: 4-hydroxy-tetrahydrodipicolinate synthase.
Gene Ontology
Molecular Function
GO:0008840 4-hydroxy-tetrahydrodipicolinate synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0009085 lysine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0019877 diaminopimelate biosynthetic process
GO:0044281 small molecule metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pul, PDBe:3pul, PDBj:3pul
PDBsum3pul
PubMed
UniProtD0CFC3

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