Structure of PDB 4q6n Chain A Binding Site BS01

Receptor Information

>4q6n Chain A (length=417) Species: 85962 (Helicobacter pylori 26695)

MIEKAPTNVEDRDKAPHLLLLAGIQGDEPGGFNATNLFLMHYSVLKGLVE
VVPVLNKPSMLRNHRGLYGDMNRKFAALDKNDPEYPTIQEIKSLIAKPSI
DAVLHLHDGGGYYRPVYVDAMLNPKRWGNCFIIDQDEVKGAKFPNLLAFA
NNTIESINAHLLHPIEEYHLKNTRTAQGDTEMQKALTFYAINQKKSAFAN
EASKELPLASRVFYHLQAIEGLLNQLNIPFKRDFDLNPNSVHALINDKNL
WAKISSLPKMPLFNLRPKLNHFPLPHNTKIPQIPIESNAYIVGLVKNKQE
VFLKYGNKLMTRLSPFYIEFDPSLEEVKMQIDNKDQMVKIGSVVEVKESF
YIHAMDNIRANVIGFSVSNENKPNEAGYTIKFKDFQKRFSLDKQERIYRI
EFYKNNAFSGMILVKFV

Ligand information

• Ligand ID: MHI
• InChI: InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
• InChIKey: FMNCPUGORYYCEM-QCLAVDOMSA-N
• SMILES:
  CACTVS 3.352: C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.6.1: CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N
  CACTVS 3.352: C[C@H](N)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 1.6.1: C[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)N
• Formula: C15 H26 N4 O8
• Name: L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID
• ChEMBL: CHEMBL1738838
• ZINC: ZINC000031259714
• PDB chain: 4q6n Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q6n Structural basis for the recognition of muramyltripeptide by Helicobacter pylori Csd4, a D,L-carboxypeptidase controlling the helical cell shape
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): R86 N93 R94 H126 H128 G130 W148 M203 A206 T208 A220
• Binding residue (residue number reindexed from 1): R65 N72 R73 H105 H107 G109 W127 M182 A185 T187 A199
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:4q6n, PDBe:4q6n, PDBj:4q6n
• PDBsum: 4q6n
• PubMed: 25372672
• UniProt: O25708