Structure of PDB 2gqt Chain A Binding Site BS01

Receptor Information
>2gqt Chain A (length=267) Species: 272 (Thermus caldophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFMRVERVLLKDYTTLGVGGPAELWTVETREELKRATEAPYRVLGNGSNL
LVLDEGVPERVIRLAGEFQTYDLKGWVGAGTLLPLLVQEAARAGLSGLEG
LLGIPAQVGGAVKMNAGTRFGEMADALEAVEVFHDGAFHVYCPEELGFGY
RKSHLPPGGIVTRVRLKLKERPKEEILRRMAEVDRARKGQPKRKSAGCAF
KNPPGQSAGRLIDERGLKGLRVGDAMISLEHGNFIVNLGQARAKDVLELV
RRVQEELPLELEWEVWP
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 chain2gqt Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gqt Crystal structure of UDP-N-acetylenolpyruvylglucosamine reductase (MurB) from Thermus caldophilus
Resolution1.3 Å
Binding residue
(original residue number in PDB)		V43 G45 N46 G47 S48 N49 I104 P105 A106 Q107 G109 G110 A111 K113 A116 G117 I160 V161 R187 S195 A196 G197 E264
Binding residue
(residue number reindexed from 1)		V43 G45 N46 G47 S48 N49 I104 P105 A106 Q107 G109 G110 A111 K113 A116 G117 I160 V161 R187 S195 A196 G197 E264
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R151
Catalytic site (residue number reindexed from 1) R151
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2gqt, PDBe:2gqt, PDBj:2gqt
PDBsum2gqt
PubMed17120230
UniProtQ5SJC8|MURB_THET8 UDP-N-acetylenolpyruvoylglucosamine reductase (Gene Name=murB)

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