Structure of PDB 2xja Chain C Binding Site BS01

Receptor Information
>2xja Chain C (length=498) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPNAVVGVRLAALADQVGAALVTEDRTVTGVTLRAQDVSPGDLFAALTGS
TTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLGGL
AATVYGHPSERLTVIGITGTSGKTTTTYLVEAGLRAAGRVAGLIGTIGIR
VGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVDGT
RFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCIDDD
AGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVGHH
IGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQIDRG
QGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPMGR
IAAQLADLVVVTDDNPRDEDPTAIRREILAGAAEVGGDAQVVEIADRRDA
IRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2xja Chain C Residue 1533 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xja Essential Residues for the Enzyme Activity of ATP-Dependent Mure Ligase from Mycobacterium Tuberculosis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S155 G156 K157 T158 T159 E220 N243 Y343 N347 R377 D392 A394 S402
Binding residue
(residue number reindexed from 1)		S121 G122 K123 T124 T125 E186 N209 Y309 N313 R343 D358 A360 S368
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K157 T158
Catalytic site (residue number reindexed from 1) K123 T124
Enzyme Commision number 6.3.2.13: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008765 UDP-N-acetylmuramoylalanyl-D-glutamate-2,6-diaminopimelate ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0008360 regulation of cell shape
GO:0009058 biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2xja, PDBe:2xja, PDBj:2xja
PDBsum2xja
PubMed21153518
UniProtP9WJL3|MURE_MYCTU UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (Gene Name=murE)

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