Structure of PDB 3mrt Chain A Binding Site BS02

Receptor Information
>3mrt Chain A (length=810) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRD
HLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEA
TYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRY
EFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQ
GAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVL
DRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNF
DAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTN
HTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLR
RMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEP
HKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVD
DEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQ
LLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAI
GDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGT
GNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGY
NAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFAD
YEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWG
VEPSRQRLPA
Ligand information
Ligand ID12E
InChIInChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-1-3-14-4-2-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1
InChIKeyKHZWKRXKMLEULJ-XYUJZHSNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cnccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](NC(=S)NN=Cc2ccncc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccncc2
OpenEye OEToolkits 1.7.0c1cnccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
FormulaC13 H18 N4 O5 S
NameN-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine;
4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucosylamine;
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-glucosylamine;
N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-glucosylamine
ChEMBL
DrugBank
ZINCZINC000058632232
PDB chain3mrt Chain A Residue 998 [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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PDB3mrt The binding of beta-D-glucopyranosyl-thiosemicarbazone derivatives to glycogen phosphorylase: a new class of inhibitors
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G135 L136 D283 N284 D339 H341 H377 T378 A383 N484 E672 S674 G675
Binding residue
(residue number reindexed from 1)		G124 L125 D266 N267 D313 H315 H351 T352 A357 N458 E646 S648 G649
Annotation score1
Binding affinityMOAD: ic50=200uM
PDBbind-CN: -logKd/Ki=3.70,IC50=200uM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H351 K542 R543 K548 T650 K654
Enzyme Commision number 2.4.1.1: glycogen phosphorylase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004645 1,4-alpha-oligoglucan phosphorylase activity
GO:0008184 glycogen phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005977 glycogen metabolic process
GO:0005980 glycogen catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0098723 skeletal muscle myofibril

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mrt, PDBe:3mrt, PDBj:3mrt
PDBsum3mrt
PubMed20947361
UniProtP00489|PYGM_RABIT Glycogen phosphorylase, muscle form (Gene Name=PYGM)

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