Structure of PDB 4wcn Chain A Binding Site BS02

Receptor Information
>4wcn Chain A (length=414) Species: 563041 (Helicobacter pylori G27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEMIEKAPTDLEDRDKAPHLLLLAGIQGDEPGGFNATNLFLMHYSVLKG
LVEVVPVLNKPSMLRNHRGLYGDMNRKFAALDKKDPEYPTIQEIKSLIAK
PNIDAVLHLHDGGGYYRPVYVDAMLNPKRWGNCFIIDQDEVKGAKFPNLL
AFANNTIESINAHLLHPIEEYHLKNTRTAQGDTEMQKALTFYAINQKKSA
FANEASKELPLASRVFYHLQAIEGLLNQLNIPFKRDFELNPSSVHALIND
KSLWAKISSLPKIPLFNLRPRLNHFPLPHNTKIPQIPIESNAYIVGLVKN
KQEVFLKYGNKLMTRLSPFYIEFDPSLEEVKMQIDNKDQMVKIGSVVEVK
ESFYIHAMDNIRANVIGFSVNEAGYTIRFKDFQKRFSLDKQERIYRIEFY
KNNAFSGMILVKFV
Ligand information
Ligand ID3KS
InChIInChI=1S/C17H28N4O9/c1-8(19-9(2)22)14(24)21-12(17(29)30)6-7-13(23)20-11(16(27)28)5-3-4-10(18)15(25)26/h8,10-12H,3-7,18H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)(H,27,28)(H,29,30)/t8-,10+,11-,12+/m0/s1
InChIKeyTWGWYWBHDIWICS-ZDDJMSTPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)O)CCCC(C(=O)O)N)CCC(C(=O)O)NC(=O)C(NC(=O)C)C
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C
CACTVS 3.385C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C
CACTVS 3.385C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
FormulaC17 H28 N4 O9
NameN-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine
ChEMBL
DrugBank
ZINCZINC000223776046
PDB chain4wcn Chain A Residue 545 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4wcn Helical Shape of Helicobacter pylori Requires an Atypical Glutamine as a Zinc Ligand in the Carboxypeptidase Csd4.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R86 N93 R94 H126 H128 G130 G131 W148 M203 T208 A220
Binding residue
(residue number reindexed from 1)		R68 N75 R76 H108 H110 G112 G113 W130 M185 T190 A202
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4wcn, PDBe:4wcn, PDBj:4wcn
PDBsum4wcn
PubMed25505267
UniProtB5ZAD9

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