Structure of PDB 3uy4 Chain A Binding Site BS01

Receptor Information
>3uy4 Chain A (length=283) 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]
AMQVITSVKEAKQIVKDWKSHQLSIGYVPTMGFLHDGHLSLVKHAKTQDK
VIVSIFVNPMQFGPNEDFSSYPRDLERDIKMCQDNGVDMVFIPDATQMYL
KNFSTYVDMNTITDKLCGAKRPGHFRGVCTVLTKFFNILNPDIVYMGQKD
AQQCVVVRHMVDDLNFDLKIQICPIIREEDGLAKSSRNVYLSKEERKASL
AISQSIFLAEKLVREGEKNTSKIIQAMKDILEKEKLIKIDYIELVDFNTM
ENIENITDNVLGAVAAFVGKTRLIDNFLVQGLK
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 chain3uy4 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uy4 Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed with AMP and vitamin B5
Resolution1.851 Å
Binding residue
(original residue number in PDB)		P28 M30 H37 L40 M145 G146 D149 I174 I175 K183
Binding residue
(residue number reindexed from 1)		P29 M31 H38 L41 M146 G147 D150 I175 I176 K184
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M30 H34 H37 R76 D77 M80 K148 S184 S185 R186
Catalytic site (residue number reindexed from 1) M31 H35 H38 R77 D78 M81 K149 S185 S186 R187
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uy4, PDBe:3uy4, PDBj:3uy4
PDBsum3uy4
PubMed
UniProtQ9PIK2|PANC_CAMJE Pantothenate synthetase (Gene Name=panC)

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