Structure of PDB 1muu Chain D Binding Site BS03

Receptor Information
>1muu Chain D (length=436) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRISIFGLGYVGAVCAGCLSARGHEVIGVDVSSTKIDLINQGKSPIVEPG
LEALLQQGRQTGRLSGTTDFKKAVLDSDVSFICVGTPSKKNGDLDLGYIE
TVCREIGFAIREKSERHTVVVRSTVLPGTVNNVVIPLIEDCSGKKAGVDF
GVGTNPEFLRESTAIKDYDFPPMTVIGELDKQTGDLLEEIYRELDAPIIR
KTVEVAEMIKYTCNVWHAAKVTFANEIGNIAKAVGVDGREVMDVICQDHK
LNLSRYYMRPGFAFGGSCLPKDVRALTYRASQLDVEHPMLGSLMRSNSNQ
VQKAFDLITSHDTRKVGLLGLSFKAGTDDLRESPLVELAEMLIGKGYELR
IFDRNVEYARVHGANKEYIESKIPHVSSLLVSDLDEVVASSDVLVLGNGD
ELFVDLVNKTPSGKKLVDLVGFMPHTTTAQAEGICW
Ligand information
Ligand IDGDX
InChIInChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1
InChIKeyDNBSDUDYNPJVCN-ZXTXFPBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O)[CH](O)[CH]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3O)O)O)N
FormulaC16 H23 N5 O17 P2
NameGUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRANOSYL ESTER
ChEMBL
DrugBankDB04023
ZINCZINC000008216635
PDB chain1muu Chain D Residue 1007 [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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PDB1muu Crystal structure of GDP-mannose dehydrogenase: A key enzyme of alginate biosynthesis in P. aeruginosa
Resolution2.02 Å
Binding residue
(original residue number in PDB)		Y256 Y257 R259 F264 C268 L269 F323 K324
Binding residue
(residue number reindexed from 1)		Y256 Y257 R259 F264 C268 L269 F323 K324
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T124 E161 K210 N214 C268 D272
Catalytic site (residue number reindexed from 1) T124 E161 K210 N214 C268 D272
Enzyme Commision number 1.1.1.132: GDP-mannose 6-dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047919 GDP-mannose 6-dehydrogenase activity
GO:0051287 NAD binding
Biological Process
GO:0006970 response to osmotic stress
GO:0036460 cellular response to cell envelope stress
GO:0042121 alginic acid biosynthetic process
GO:0044010 single-species biofilm formation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1muu, PDBe:1muu, PDBj:1muu
PDBsum1muu
PubMed12705829
UniProtP11759|ALGD_PSEAE GDP-mannose 6-dehydrogenase (Gene Name=algD)

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