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Structure of PDB 2x3f Chain A Binding Site BS01

Receptor Information >2x3f Chain A (length=281) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TKLITTVKEMQHIVKAAKRSGTTIGFIPTMGALHDGHLTMVRESVSTNDI TVVSVFVNPLQFGPNEDFDAYPRQIDKDLELVSEVGADIVFHPAVEDMYP GELGIDVKVGPLADVLEGAKRPGHFDGVVTVVNKLFNIVMPDYAYFGKKD AQQLAIVEQMVKDFNHAVEIIGIDIVREADGLAKSSRNVYLTEQERQEAV HLSKSLLLAQALYQDGERQSKVIIDKVTQYLESHISGRIEEVAVYSYPQL VEQHEITGRIFISLAVKFSKARLIDNIIIGA

Ligand information Ligand ID APC InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N ACDLabs 10.04 O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O Formula C11 H18 N5 O12 P3 Name DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE ChEMBL CHEMBL132722 DrugBank DB02596 ZINC ZINC000008295117 PDB chain 2x3f Chain A Residue 1283 [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 2x3f The Scottish Structural Proteomics Facility: Targets, Methods and Outputs. Resolution 1.95 Å Binding residue (original residue number in PDB) T30 M31 H35 H38 M41 F147 G148 K150 D151 I176 V177 K185 S186 S187 R188 Binding residue (residue number reindexed from 1) T29 M30 H34 H37 M40 F146 G147 K149 D150 I175 V176 K184 S185 S186 R187 Annotation score 3

Enzymatic activity Catalytic site (original residue number in PDB) M31 H35 H38 K78 D79 L82 K150 S186 S187 R188 Catalytic site (residue number reindexed from 1) M30 H34 H37 K77 D78 L81 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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