Structure of PDB 3uk2 Chain A Binding Site BS01

Receptor Information
>3uk2 Chain A (length=280) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKVISSIQELRDQLRGQNRTAFVPTMGNLHEGHLSLMRLARQHGDPVVA
SIFVNRLQFGPNEDFDKYPRTLQEDIEKLQKENVYVLFAPTERDMYPEPQ
EYRVQPPHDLGDILEGEFRPGFFTGVCTVVTKLMACVQPRVAVFGKKDYQ
QLMIVRRMCQQLALPVEIVAAETVRDADGLALSSRNRYLSEAERAEAPEL
AKTLARVRDAVLDGERDLAAIERRAVAHLSARGWQPDYVSIRRRENLVAP
SAAQIEAGDPLVVLTAAKLGATRLIDNLEI
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 chain3uk2 Chain A Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uk2 Combining functional and structural genomics to sample the essential Burkholderia structome.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		P24 M26 H33 L36 F143 G144 K146 D147 T172 V173 L181
Binding residue
(residue number reindexed from 1)		P25 M27 H34 L37 F144 G145 K147 D148 T173 V174 L182
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M26 H30 H33 E73 D74 K77 K146 S182 S183 R184
Catalytic site (residue number reindexed from 1) M27 H31 H34 E74 D75 K78 K147 S183 S184 R185
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0009058 biosynthetic 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:3uk2, PDBe:3uk2, PDBj:3uk2
PDBsum3uk2
PubMed23382856
UniProtQ2T095|PANC_BURTA Pantothenate synthetase (Gene Name=panC)

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