Structure of PDB 2poc Chain B Binding Site BS02

Receptor Information
>2poc Chain B (length=352) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYKHFMQKEIFEQPDSAFNTMRGRIDFENCVVTLGGLKSWLSTIRRCRRI
IMIACGTSYHSCLATRSIFEELTEIPVSVELASDFLDRRSPVFRDDTCVF
VSQSGETADSILALQYCLERGALTVGIVNSVGSSMSRQTHCGVHINAGPE
IGVASTKAYTSQYIALVMFALSLSNDSISRKGRHEEIIKGLQKIPEQIKQ
VLKLENKIKDLCNSSLNDQKSLLLLGRGYQFATALEGALKIKEISYMHSE
GVLAGELKHGILALVDEDLPIIAFATRDSLFPKVMSAIEQVTARDGRPIV
ICNEGDAIISNDKVHTTLEVPETVDCLQGLLNVIPLQLISYWLAVNRGID
VD
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 chain2poc Chain B Residue 5003 [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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PDB2poc The Crystal and Solution Studies of Glucosamine-6-phosphate Synthase from Candida albicans
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R372 G384 G474 V476 S484 T487 C489 G490 V491 H492
Binding residue
(residue number reindexed from 1)		R24 G36 G126 V128 S136 T139 C141 G142 V143 H144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E584 K588 E591 H607
Catalytic site (residue number reindexed from 1) E236 K240 E243 H259
Enzyme Commision number 2.6.1.16: glutamine--fructose-6-phosphate transaminase (isomerizing).
Gene Ontology
Molecular Function
GO:0097367 carbohydrate derivative binding
Biological Process
GO:1901135 carbohydrate derivative metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2poc, PDBe:2poc, PDBj:2poc
PDBsum2poc
PubMed17681543
UniProtP53704|GFA1_CANAL Glutamine--fructose-6-phosphate aminotransferase [isomerizing] (Gene Name=GFA1)

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