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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 ID

MMA

InChI

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1

InChIKey

HOVAGTYPODGVJG-VEIUFWFVSA-N

SMILES

Software	SMILES
CACTVS 3.341	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04	OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0	CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341	CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	COC1C(C(C(C(O1)CO)O)O)O

Formula

C7 H14 O6

Name

methyl alpha-D-mannopyranoside;
O1-METHYL-MANNOSE;
methyl alpha-D-mannoside;
methyl D-mannoside;
methyl mannoside

PDB chain

9c4i Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9c4i Centrolobium microchaete seed lectin (CML) complexed with Man1-3Man-OMe
Resolution	1.3 Å
Binding residue (original residue number in PDB)	F133 S138 Q223
Binding residue (residue number reindexed from 1)	F133 S138 Q223
Annotation score	4

	Molecular Function
GO:0005537	D-mannose binding
GO:0046872	metal ion binding

PDB	RCSB:9c4i, PDBe:9c4i, PDBj:9c4i
PDBsum	9c4i
PubMed
UniProt	C0HK20\|LECC1_CENMI Mannose-specific lectin CML-2

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Structure of PDB 9c4i Chain B Binding Site BS01