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Structure of PDB 3n8h Chain A Binding Site BS02

Receptor Information >3n8h Chain A (length=262) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] AMIIADNIKQFHSIRNSLIKQQKIGFVPTMGALHNGHISLIKKAKSENDV VIVSIFVNPTQFNNPNDYQTYPNQLQQDIQILASLDVDVLFNPSEKDIYP DGNLLRIEPKLEIANILEGKSRPGHFSGMLTVVLKLLQITKPNNLYLGEK DYQQVMLIKQLVKDFFINTKIIVCPTQRQPSGLPLSSRNKNLTSTDIEIA NKIYEILRQDDFSNLEELTNKINSTGAKLQYIQKLNNRIFLAFYIGKVRL IDNFLKETGPSC

Ligand information Ligand ID AMP InChI InChI=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 InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-N SMILES Software SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N ACDLabs 12.01 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N Formula C10 H14 N5 O7 P Name ADENOSINE MONOPHOSPHATE ChEMBL CHEMBL752 DrugBank DB00131 ZINC ZINC000003860156 PDB chain 3n8h Chain A Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3n8h Crystal Structure of Pantoate-beta-alanine Ligase from Francisella tularensis Resolution 2.001 Å Binding residue (original residue number in PDB) M29 H33 G35 H36 L39 L146 G147 K149 D150 T175 Q176 L184 Binding residue (residue number reindexed from 1) M30 H34 G36 H37 L40 L147 G148 K150 D151 T176 Q177 L185 Annotation score 5

Enzymatic activity Catalytic site (original residue number in PDB) M29 H33 H36 Q76 D77 I80 K149 S185 S186 R187 Catalytic site (residue number reindexed from 1) M30 H34 H37 Q77 D78 I81 K150 S186 S187 R188 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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