Structure of PDB 1v0j Chain A Binding Site BS01

Receptor Information
>1v0j Chain A (length=388) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTARFDLFVVGSGFFGLTIAERVATQLDKRVLVLERRPHIGGNAYSEAEP
QTGIEVHKYGAHLFHTSNKRVWDYVRQFTDFTDYRHRVFAMHNGQAYQFP
MGLGLVSQFFGKYFTPEQARQLIAEQAAEIDTADEEKAISLIGRPLYEAF
VKGYTAKQWQTDPKELPAANITRLPVRYTFDNRYFSDTYEGLPTDGYTAW
LQNMAADHRIEVRLNTDWFDVRGQLRPGSPAAPVVYTGPLDRYFDYAEGR
LGWRTLDFEVEVLPIGDFQGTAVMNYNDLDVPYTRIHEFRHFHPERDYPT
DKTVIMREYSRFAEDDDEPYYPINTEADRALLATYRARAKSETASSKVLF
GGRLGTYQYLDMHMAIASALNMYDNVLAPHLRDGVPLL
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 chain1v0j Chain A Residue 1393 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1v0j Crystal structures of Mycobacteria tuberculosis and Klebsiella pneumoniae UDP-galactopyranose mutase in the oxidised state and Klebsiella pneumoniae UDP-galactopyranose mutase in the (active) reduced state.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V13 G14 G16 F18 L37 E38 R39 R40 G45 N46 Y62 A64 H65 L66 D224 W225 F226 G245 Y328 G359 R360 Y366 L367 D368 M369 A372
Binding residue
(residue number reindexed from 1)		V10 G11 G13 F15 L34 E35 R36 R37 G42 N43 Y59 A61 H62 L63 D217 W218 F219 G238 Y321 G352 R353 Y359 L360 D361 M362 A365
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R180 R184 R261 R292 E315 Y366 D368
Catalytic site (residue number reindexed from 1) R173 R177 R254 R285 E308 Y359 D361
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0045227 capsule polysaccharide biosynthetic process
GO:0071555 cell wall organization
GO:0071766 Actinobacterium-type cell wall biogenesis
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1v0j, PDBe:1v0j, PDBj:1v0j
PDBsum1v0j
PubMed15843027
UniProtP9WIQ1|GLF_MYCTU UDP-galactopyranose mutase (Gene Name=glf)

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