Structure of PDB 7bvb Chain A Binding Site BS01

Receptor Information
>7bvb Chain A (length=475) Species: 233413 (Mycobacterium tuberculosis variant bovis AF2122/97) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLPPDLRRVHMVGIGGAGMSGIARILLDRGGLVSGSDAKESRGVHALRAR
GALIRIGHDASSLDLLPGGATAVVTTHAAIPKTNPELVEARRRGIPVVLR
PAVLAKLMAGRTTLMVTGTHGKTTTTSMLIVALQHCGLDPSFAVGGELGE
AGTNAHHGSGDCFVAEADESDGSLLQYTPHVAVITNIESDHLDFYGSVEA
YVAVFDSFVERIVPGGALVVCTDDPGGAALAQRATELGIRVLRYGSVPGE
TMAATLVSWQQQGVGAVAHIRLASELGPRVMRLSVPGRHMALNALGALLA
AVQIGAPADEVLDGLAGFEGVRRRFELVGTCGVGKASVRVFDDYAHHPTE
ISATLAAARMVLEQGDGGRCMVVFQPHLYSRTKAFAAEFGRALNAADEVF
VLDVYGAREQPLAGVSGASVAEHVTVPMRYVPDFSAVAQQVAAAASPGDV
IVTMGAGDVTLLGPEILTALRVRAN
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[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)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain7bvb Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bvb Crystal structures of UDP-N-acetylmuramic acid L-alanine ligase (MurC) from Mycobacterium bovis with and without UDP-N-acetylglucosamine.
Resolution3.191 Å
Binding residue
(original residue number in PDB)		G17 G20 M23 D41 H62 H81 A82 G153 E154
Binding residue
(residue number reindexed from 1)		G13 G16 M19 D37 H58 H77 A78 G149 E150
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.8: UDP-N-acetylmuramate--L-alanine ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008763 UDP-N-acetylmuramate-L-alanine 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bvb, PDBe:7bvb, PDBj:7bvb
PDBsum7bvb
PubMed33950018
UniProtP65473|MURC_MYCBO UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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