Structure of PDB 3inn Chain D Binding Site BS01

Receptor Information
>3inn Chain D (length=277) Species: 29459 (Brucella melitensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQIIHTIEELRQALAPARQQGKKIGFVPTMGYLHKGHLELVRRARVEND
VTLVSIFVNPLQFGANDLERDAGLLHDAQVDYLFAPTVSDMYPRPMQTVV
DVPPLGNQIEGEPGHFAGVATVVSKLFNIVGPDAAYFGEKDFQQLVIIRR
MVDDMAIPVRIVGVETVREDDGLACSSRNVYLTPEQRRAAIIVPQALDEA
DRLYRSGMDDPDALEAAIRTFIGRQPLAVPEVIAIRDPETLERLPALQGR
PILVALFVRVGATRLLDNRVIGHAAPQ
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3inn Chain D Residue 300 [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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PDB3inn Crystal structure of pantoate-beta-alanine-ligase in complex with ATP at low occupancy at 2.1 A resolution
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T29 M30 H34 H37 L40 F146 G147 D150 T175 V176 C184
Binding residue
(residue number reindexed from 1)		T30 M31 H35 H38 L41 F137 G138 D141 T166 V167 C175
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M30 H34 H37 R77 D78 L81 K149 S185 S186 R187
Catalytic site (residue number reindexed from 1) M31 H35 H38 R70 D71 L74 K140 S176 S177 R178
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3inn, PDBe:3inn, PDBj:3inn
PDBsum3inn
PubMed
UniProtQ8YFC9|PANC_BRUME Pantothenate synthetase (Gene Name=panC)

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