Structure of PDB 3tx1 Chain A Binding Site BS01

Receptor Information
>3tx1 Chain A (length=295) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNNLQTKFPHIAIKLNEPLSKYTYTKTGGAADVFVMPKTIEEAQEVVAYC
HQNKIPLTILGNGSNLIIKDGGIRGVILHLDLLQTIERNNTQIVAMSGAK
LIDTAKFALNESLSGLEFACGIPGSIGGALHMNAGAYGGEISDVLEAATV
LTQTGELKKLKRSELKYRSTIAEKNYIVLDATFSLALEEKNLIQAKMDEL
TAAREAKQPLEYPSCGSVFKRPPGHFAGKLIQDSGLQGHIIGGAQVSLKH
AGFIVNIGGATATDYMNLIAYVQQTVREKFDVELETEVKIIGEDK
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain3tx1 Chain A Residue 299 [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]
PDB3tx1 X-ray crystal structure of Listeria monocytogenes EGD-e UDP-N-acetylenolpyruvylglucosamine reductase (MurB).
Resolution2.69 Å
Binding residue
(original residue number in PDB)		Y24 I59 G61 N62 G63 S64 N65 L66 I122 P123 G124 S125 G127 G128 A129 H131 A134 G135 R170 V181 R207 S217 C218 G219
Binding residue
(residue number reindexed from 1)		Y24 I59 G61 N62 G63 S64 N65 L66 I122 P123 G124 S125 G127 G128 A129 H131 A134 G135 R168 V178 R204 S214 C215 G216
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R170 S220 E290
Catalytic site (residue number reindexed from 1) R168 S217 E287
Enzyme Commision number 1.3.1.98: UDP-N-acetylmuramate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008762 UDP-N-acetylmuramate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3tx1, PDBe:3tx1, PDBj:3tx1
PDBsum3tx1
PubMed
UniProtQ8Y776|MURB_LISMO UDP-N-acetylenolpyruvoylglucosamine reductase (Gene Name=murB)

[Back to BioLiP]