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Receptor Information

>1n2e Chain A (length=288) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAF
TPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRP
DRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYL
DPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLEL
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF

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

PDB chain

1n2e Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1n2e Crystal structures of a pantothenate synthetase from M. tuberculosis and its complexes with substrates and a reaction intermediate
Resolution	1.6 Å
Binding residue (original residue number in PDB)	H44 G46 H47 L50 Y82 F157 G158 K160 D161 T186 V187 M195 S196 S197 R198
Binding residue (residue number reindexed from 1)	H42 G44 H45 L48 Y80 F155 G156 K158 D159 T184 V185 M193 S194 S195 R196
Annotation score	3

Catalytic site (original residue number in PDB)	M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1)	M38 H42 H45 D86 D87 Q90 K158 S194 S195 R196
Enzyme Commision number	6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004592	pantoate-beta-alanine ligase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016874	ligase activity
GO:0030145	manganese ion binding
GO:0046872	metal ion binding

	Biological Process
GO:0015940	pantothenate biosynthetic process
GO:0019482	beta-alanine metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:1n2e, PDBe:1n2e, PDBj:1n2e
PDBsum	1n2e
PubMed	12717031
UniProt	P9WIL5\|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

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Structure of PDB 1n2e Chain A Binding Site BS01