Structure of PDB 5nw7 Chain A Binding Site BS02

Receptor Information
>5nw7 Chain A (length=440) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSEKLFRIQCGYQNYDWGKIGSSSAVAQFVHNSDPSITIDETKPYAELWM
GTHPSVPSKAIDLNNQTLRDLVTAKPQEYLGESIITKFGSSKELPFLFKV
LSIEKVLSIQAHPDKKLGAQLHAADPKNYPDDNHKPEMAIAVTDFEGFCG
FKPLDQLAKTLATVPELNEIIGQELVDEFISGIKLPAEVGSQDDVNNRKL
LQKVFGKLMNTDDDVIKQQTAKLLERTDREPQVFKDIDSRLPELIQRLNK
QFPNDIGLFCGCLLLNHVGLNKGEAMFLQAKDPHAYISGDIIECMAASDN
VVRAGFTPKFKDVKNLVEMLTYSYESVEKQKMPLQEFPRSKGDAVKSVLY
DPPIAEFSVLQTIFDKSKGGKQVIEGLNGPSIVIATNGKGTIQITGDDST
KQKIDTGYVFFVAPGSSIELTADSANQDQDFTTYRAFVEA
Ligand information
Ligand ID9C2
InChIInChI=1S/C5H13N2O8P/c6-7-5(11)4(10)3(9)2(8)1-15-16(12,13)14/h2-4,8-10H,1,6H2,(H,7,11)(H2,12,13,14)/t2-,3-,4+/m1/s1
InChIKeyZPAONOPLWIBTOD-JJYYJPOSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6C([C@H]([C@H]([C@@H](C(=O)NN)O)O)O)OP(=O)(O)O
CACTVS 3.385NNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6C(C(C(C(C(=O)NN)O)O)O)OP(=O)(O)O
FormulaC5 H13 N2 O8 P
Name[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain5nw7 Chain A Residue 502 [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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PDB5nw7 Crystal structure of phosphomannose isomerase from Candida albicans complexed with 5-phospho-d-arabinonhydrazide.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W18 E48 K100 L108 S109 Q111 H113 K136 E138 H285 Y287 E294 K310
Binding residue
(residue number reindexed from 1)		W17 E47 K99 L107 S108 Q110 H112 K135 E137 H284 Y286 E293 K309
Annotation score1
Binding affinityMOAD: Ki=1.7uM
PDBbind-CN: -logKd/Ki=5.77,Ki=1.7uM
Enzymatic activity
Enzyme Commision number 5.3.1.8: mannose-6-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004476 mannose-6-phosphate isomerase activity
GO:0008270 zinc ion binding
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0000032 cell wall mannoprotein biosynthetic process
GO:0005975 carbohydrate metabolic process
GO:0006486 protein glycosylation
GO:0009298 GDP-mannose biosynthetic process
GO:0031505 fungal-type cell wall organization
Cellular Component
GO:0005575 cellular_component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5nw7, PDBe:5nw7, PDBj:5nw7
PDBsum5nw7
PubMed29687459
UniProtP34948|MPI_CANAL Mannose-6-phosphate isomerase (Gene Name=PMI1)

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