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Receptor Information

>1gym Chain A (length=296) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASSVNELENWSKWMQPIPDSIPLARISIPGTHDSGTFKLQNPIKQVWGMT
QEYDFRYQMDHGARIFDIRGRLTDDNTIVLHHGPLYLYVTLHEFINEAKQ
FLKDNPSETIIMSLKKEYEDMKGAEDSFSSTFEKKYFVDPIFLKTEGNIK
LGDARGKIVLLKRYSGSNEPGGYNNFYWPDNETFTTTVNQNANVTVQDKY
KVSYDEKVKSIKDTMDETMNNSEDLNHLYINFTSLSSGGTAWNSPYYYAS
YINPEIANYIKQKNPARVGWVIQDYINEKWSPLLYQEVIRANKSLI

Ligand ID

MYG

InChI

InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1

InChIKey

HEPUIGACZYVUCD-YZRQSVRMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)O)O)O
CACTVS 3.341	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O
ACDLabs 10.04	O(C1C(O)C(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2N)CO
CACTVS 3.341	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O

Formula

C12 H23 N O10

Name

(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside;
GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL;
(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucoside;
(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-D-glucoside;
(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-glucoside

PDB chain

1gym Chain A Residue 702 [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	1gym Crystal structure of phosphatidylinositol-specific phospholipase C from Bacillus cereus in complex with glucosaminyl(alpha 1-->6)-D-myo-inositol, an essential fragment of GPI anchors.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	H32 R69 K115 R163 D198 Y200
Binding residue (residue number reindexed from 1)	H32 R69 K115 R163 D198 Y200
Annotation score	1
Binding affinity	MOAD: ic50=2mM PDBbind-CN: -logKd/Ki=2.70,IC50=2mM

Catalytic site (original residue number in PDB)	H32 D33 R69 H82 D274
Catalytic site (residue number reindexed from 1)	H32 D33 R69 H82 D274
Enzyme Commision number	4.6.1.13: phosphatidylinositol diacylglycerol-lyase.

	Molecular Function
GO:0004436	phosphatidylinositol diacylglycerol-lyase activity
GO:0008081	phosphoric diester hydrolase activity
GO:0016829	lyase activity

	Biological Process
GO:0006629	lipid metabolic process
GO:0016042	lipid catabolic process

	Cellular Component
GO:0005576	extracellular region

PDB	RCSB:1gym, PDBe:1gym, PDBj:1gym
PDBsum	1gym
PubMed	8755729
UniProt	P14262\|PLC_BACCE 1-phosphatidylinositol phosphodiesterase

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Structure of PDB 1gym Chain A Binding Site BS01