Structure of PDB 3ocv Chain A Binding Site BS01

Receptor Information
>3ocv Chain A (length=247) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEHANMQLQQQAVLGLNWMQDSGEYKALAYQAYNAAKVAFDHAKVAKGKK
KAVVADLNETMLDNSPYAGWQVQNNKPFDGKDWTRWVDARQSRAVPGAVE
FNNYVNSHNGKVFYVTNRKDSTEKSGTIDDMKRLGFNGVEESAFYLKKDK
SAKAARFAEIEKQGYEIVLYVGDNLDDFGNTVYGKLNADRRAFVDQNQGK
FGKTFIMLPNANYGGWEGGLAEGYFKKDTQGQIKARLDAVQAWDGKL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3ocv Chain A Residue 263 [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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PDB3ocv Recognition of nucleoside monophosphate substrates by Haemophilus influenzae class C acid phosphatase.
Resolution1.551 Å
Binding residue
(original residue number in PDB)
D64 N66 F86 W91 T124 N125 R126 K161 Y221
Binding residue
(residue number reindexed from 1)
D56 N58 F78 W83 T116 N117 R118 K153 Y213
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.2: acid phosphatase.
Gene Ontology
Cellular Component
GO:0009279 cell outer membrane

View graph for
Cellular Component
External links
PDB RCSB:3ocv, PDBe:3ocv, PDBj:3ocv
PDBsum3ocv
PubMed20934434
UniProtP26093|HEL_HAEIN Lipoprotein E (Gene Name=hel)

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