Structure of PDB 2xja Chain B Binding Site BS01

Receptor Information
>2xja Chain B (length=500) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPNAVVGVRLAALADQVGAALRAVTEDRTVTGVTLRAQDVSPGDLFAALT
GSTTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLG
GLAATVYGHPSERLTVIGITGTSGKTTTTYLVEAGLRAAGRVAGLIGTIG
IRVGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVD
GTRFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCID
DDAGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVG
HHIGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQID
RGQGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPM
GRIAAQLADLVVVTDDNPRDEDPTAIRREILAGAAEVGGDAQVVEIADRR
DAIRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALE
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 B Residue 1534 [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 V403
Binding residue
(residue number reindexed from 1)		S123 G124 K125 T126 T127 E188 N211 Y311 N315 R345 D360 V371
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K157 T158
Catalytic site (residue number reindexed from 1) K125 T126
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
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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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