Structure of PDB 7kwf Chain D Binding Site BS01

Receptor Information
>7kwf 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
VGTTGESATLTNEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAK
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 chain7kwf Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kwf ALLOSTERIC SITE RESIDUE 'H56' CAPS THE INHIBITOR AT THE TIGHT DIMER INTERFACE FOR TRANSMITTING THE ALLOSTERIC INHIBITION SIGNALS IN Cj.DHDPS
Resolution2.82 Å
Binding residue
(original residue number in PDB)		S51 A52 L54 N84 E88
Binding residue
(residue number reindexed from 1)		S57 A58 L60 N90 E94
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
View graph for
Cellular Component
External links
PDB RCSB:7kwf, PDBe:7kwf, PDBj:7kwf
PDBsum7kwf
PubMed
UniProtQ9PPB4|DAPA_CAMJE 4-hydroxy-tetrahydrodipicolinate synthase (Gene Name=dapA)

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