Structure of PDB 3ouz Chain A Binding Site BS01

Receptor Information
>3ouz Chain A (length=445) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMEIKSILIANRGEIALRALRTIKEMGKKAICVYSEADKDALYLKYADA
SICIGKARSSESYLNIPAIIAAAEIAEADAIFPGYGFLSENQNFVEICAK
HNIKFIGPSVEAMNLMSDKSKAKQVMQRAGVPVIPGSDGALAGAEAAKKL
AKEIGYPVILKAAAGGGGRGMRVVENEKDLEKAYWSAESEAMTAFGDGTM
YMEKYIQNPRHIEVQVIGDSFGNVIHVGERDCSMQRRHQKLIEESPAILL
DEKTRTRLHETAIKAAKAIGYEGAGTFEFLVDKNLDFYFIEMNTRLQVEH
CVSEMVSGIDIIEQMIKVAEGYALPSQESIKLNGHSIECRITAEDSKTFL
PSPGKITKYIPPAGRNVRMESHCYQDYSVPAYYDSMIGKLVVWAEDRNKA
IAKMKVALDELLISGIKTTKDFHLSMMENPDFINNNYDTNYLARH
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ouz Chain A Residue 460 [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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PDB3ouz Crystal Structure of Biotin Carboxylase-ADP complex from Campylobacter jejuni
Resolution1.902 Å
Binding residue
(original residue number in PDB)		K117 I157 K159 G164 G166 M169 E201 Y203 I204 H209 Q233 L278 E289 T437
Binding residue
(residue number reindexed from 1)		K119 I159 K161 G166 G168 M171 E203 Y205 I206 H211 Q235 L280 E291 T439
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K159 G165 G166 H209 K238 T274 E276 E289 N291 V296 E297 R338
Catalytic site (residue number reindexed from 1) K161 G167 G168 H211 K240 T276 E278 E291 N293 V298 E299 R340
Enzyme Commision number 6.3.4.14: biotin carboxylase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0004075 biotin carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:2001295 malonyl-CoA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ouz, PDBe:3ouz, PDBj:3ouz
PDBsum3ouz
PubMed
UniProtQ0P8W7

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