Structure of PDB 2xja Chain B Binding Site BS03

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 IDUAG
InChIInChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1
InChIKeyOJZCATPXPWFLHF-HPUCEMLMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
CACTVS 3.341C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
ACDLabs 10.04O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
FormulaC28 H43 N5 O23 P2
NameURIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE
ChEMBL
DrugBankDB02314
ZINCZINC000096068408
PDB chain2xja Chain B Residue 1536 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
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)		L67 R68 A69 G83 S84 T85 T86 G88 H91 L194 T195 E198 H224 R230 H248
Binding residue
(residue number reindexed from 1)		L35 R36 A37 G51 S52 T53 T54 G56 H59 L162 T163 E166 H192 R198 H216
Annotation score3
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

View graph for
Molecular Function
View graph for
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)

[Back to BioLiP]