Structure of PDB 3q10 Chain D Binding Site BS01

Receptor Information
>3q10 Chain D (length=198) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMLIIETLPLLRQQIRRWRQEGKRIALVPTMGNLHEGHMTLVDEAKTRAD
VVVVTIFVNPLQFERPDDLAHYPRTLQEDCEKLTRHGADLVFAPAAADIY
PAGLEKQTYVDVPALSTILEGASRPGHFRGVSTIVSKLFNLIQPDVACFG
EKDYQQLALIRKMVADMGYDINIVGVPTPDELFIRVILMAAARLIDNQ
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 chain3q10 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q10 Pantoate-beta-alanine ligase from Yersinia pestis.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		P28 H37 L40 F148 G149 K151 T177
Binding residue
(residue number reindexed from 1)		P29 H38 L41 F149 G150 K152 T178
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M30 H34 H37 E77 D78 K81 K151
Catalytic site (residue number reindexed from 1) M31 H35 H38 E78 D79 K82 K152
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3q10, PDBe:3q10, PDBj:3q10
PDBsum3q10
PubMed
UniProtQ8ZBK7|PANC_YERPE Pantothenate synthetase (Gene Name=panC)

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