Structure of PDB 7kh4 Chain D Binding Site BS01

Receptor Information
>7kh4 Chain D (length=304) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHGSMDKNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVP
VGTTGESATLTWEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAK
FAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTG
CEISTDTIIKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGEDAI
NYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNIN
KILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYK
IKGF
Ligand information
Ligand ID3VN
InChIInChI=1S/C14H30N4O4/c15-9-3-1-5-13(17,11(19)20)7-8-14(18,12(21)22)6-2-4-10-16/h1-10,15-18H2,(H,19,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyXYUHPPVEDOOPDE-ZIAGYGMSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN
CACTVS 3.385NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CCN)CC(CCC(CCCCN)(C(=O)O)N)(C(=O)O)N
CACTVS 3.385NCCCC[C](N)(CC[C](N)(CCCCN)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CCN)C[C@@](CC[C@](CCCCN)(C(=O)O)N)(C(=O)O)N
FormulaC14 H30 N4 O4
Name(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid;
bis-Lysine
ChEMBLCHEMBL4516644
DrugBank
ZINCZINC000263621249
PDB chain7kh4 Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kh4 Fluorescence-based Assay Development for Screening Novel Inhibitors of Dihydrodipicolinate Synthase from Campylobacter jejuni
Resolution1.75 Å
Binding residue
(original residue number in PDB)		A52 L54 W56 H59 N84 E88 Y110
Binding residue
(residue number reindexed from 1)		A58 L60 W62 H65 N90 E94 Y116
Annotation score1
Enzymatic activity
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
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:7kh4, PDBe:7kh4, PDBj:7kh4
PDBsum7kh4
PubMed
UniProtQ9PPB4|DAPA_CAMJE 4-hydroxy-tetrahydrodipicolinate synthase (Gene Name=dapA)

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