Structure of PDB 3ocx Chain A Binding Site BS01

Receptor Information

>3ocx Chain A (length=246) Species: 727 (Haemophilus influenzae)

EHANMQLQQQAVLGLNWMQDSGEYKALAYQAYNAAKVAFDHAKVAKGKKK
AVVADLNETMLDNSPYAGWQVQNNKPFDGKDWTRWVDARQSRAVPGAVEF
NNYVNSHNGKVFYVTNRKDSTEKSGTIDDMKRLGFNGVEESAFYLKKDKS
AKAARFAEIEKQGYEIVLYVGDNLDDFGNTVYGKLNADRRAFVDQNQGKF
GKTFIMLPNANYGGWEGGLAEGYFKKDTQGQIKARLDAVQAWDGKL

Ligand information

• Ligand ID: 2AM
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: QDFHPFSBQFLLSW-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE-2'-MONOPHOSPHATE
• ChEMBL: CHEMBL57445
• ZINC: ZINC000003861741
• PDB chain: 3ocx Chain A Residue 263

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ocx Recognition of nucleoside monophosphate substrates by Haemophilus influenzae class C acid phosphatase.
• Resolution: 1.901 Å
• Binding residue (original residue number in PDB): D64 N66 F86 W91 N125 Y221
• Binding residue (residue number reindexed from 1): D55 N57 F77 W82 N116 Y212
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.2: acid phosphatase.

Gene Ontology

Cellular Component

• GO:0009279 cell outer membrane

External links

• PDB: RCSB:3ocx, PDBe:3ocx, PDBj:3ocx
• PDBsum: 3ocx
• PubMed: 20934434
• UniProt: P26093|HEL_HAEIN Lipoprotein E (Gene Name=hel)