Structure of PDB 6a0q Chain B Binding Site BS01

Receptor Information

>6a0q Chain B (length=315) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1)

GPLTLKGEVDVHILTFKLPKYELSTEAKSYLREQLSEYPKNSINSELPRK
VKLGMQLTPVLDQGYHGSCVTFAVTAAIDAALGAGDYISQLCNLELGSYL
AIHDKAKASGWNGSFGYWVLQQISEYGIISQNYQKLNGVREYPLEDENNE
GKPMSDSEFLAHSVPVSNLISWEALLKDEESFSAKADMNQIVYQIKEELA
KGNRLTIGMLLDVFVGDAGAVGTNRAYNDTWMLTPEIVLDAMNGMIYAGH
ELVITGYDDDLEVMDEEGHVNKGVFTLRNSWSKFAGDQGDYYVTYDYVKF
LAMEVMAIRMKEKAA

Ligand information

• Ligand ID: E64
• InChI: InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
• InChIKey: QPQNJAXBPHVASB-QWRGUYRKSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
  CACTVS 3.341: CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  CACTVS 3.341: CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  ACDLabs 10.04: O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
• Formula: C15 H30 N5 O5
• Name: N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
• DrugBank: DB04276
• PDB chain: 6a0q Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6a0q Structural characterization of the hypothetical protein Lpg2622, a new member of the C1 family peptidases from Legionella pneumophila
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): L24 K47 P49 Y51 Q98 G102 C104 V105 G148 S149 F150 G246 G287 H288 E289 M341
• Binding residue (residue number reindexed from 1): L5 K17 P19 Y21 Q63 G67 C69 V70 G113 S114 F115 G208 G249 H250 E251 M303
• Annotation score: 1

External links

• PDB: RCSB:6a0q, PDBe:6a0q, PDBj:6a0q
• PDBsum: 6a0q
• PubMed: 30071124
• UniProt: Q5ZS97