Structure of PDB 9c4i Chain B Binding Site BS02

Receptor Information
>9c4i Chain B (length=241) Species: 500177 (Centrolobium microchaete) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDSLSFSFINFDKDERNVIAQGDARIVGNNILQLTRTDSNGSPVKSTVGR
ILYVAQVRLWEKSTNRVANFQSQFSFFLESPLSNPADGIAFFIAPPDTAI
PSGSAGGLLGLFSPKTAQNESANQVLAVEFDTFYAQNSNTWDPNYPHIGI
DVNSIKSAKTVRWERREGVTLNVLVTYNPSTRTLDVVATYPDGQRYDISV
VVDVTTVLPEWVRVGFSAASGEQFQTHNLESWSFTSTLLYT
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain9c4i Chain D Residue 2 [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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PDB9c4i Centrolobium microchaete seed lectin (CML) complexed with Man1-3Man-OMe
Resolution1.3 Å
Binding residue
(original residue number in PDB)		A86 D87 G107 F133 N139 G221 E222 Q223
Binding residue
(residue number reindexed from 1)		A86 D87 G107 F133 N139 G221 E222 Q223
Annotation score4
Gene Ontology
Molecular Function
GO:0005537 D-mannose binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:9c4i, PDBe:9c4i, PDBj:9c4i
PDBsum9c4i
PubMed
UniProtC0HK20|LECC1_CENMI Mannose-specific lectin CML-2

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