Structure of PDB 7kkd Chain B Binding Site BS01

Receptor Information
>7kkd Chain B (length=306) 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]
HHHHHHGSMDKNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAV
VPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSAATHEAVGL
AKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGR
TGCEISTDTIIKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGED
AINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYN
INKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKK
YKIKGF
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 chain7kkd Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kkd A TIGHT DIMER INTERFACE N84 RESIDUE, PLAYS A CRITICAL ROLE IN THE TRANSMISSION OF THE ALLOSTERIC INHIBITION SIGNALS IN Cj.DHDPS
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S51 L54 H59 E88 Y110
Binding residue
(residue number reindexed from 1)		S59 L62 H67 E96 Y118
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:7kkd, PDBe:7kkd, PDBj:7kkd
PDBsum7kkd
PubMed
UniProtQ9PPB4|DAPA_CAMJE 4-hydroxy-tetrahydrodipicolinate synthase (Gene Name=dapA)

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