Structure of PDB 2vcb Chain A Binding Site BS01

Receptor Information
>2vcb Chain A (length=882) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEITEGVTVTAKGNTEGNTADLAIDGDLSTYWESSNDYKWIEVDLGGIY
ELSKIEIFNKDEAVYKYNIYASEDGENFNKIAYKNNDNVSDSNGNMHTID
NVRAGKIRIDVVQNSNSDRVNIAEINVFGKNTGESLPEKKIATSNFSETP
WATEYEKFNSDSAYANEKTLNEIKNLVGRVIGREFKDKFIFEIRDQLNGN
DVFEVSDSGDGKVLIKGNNGVSLASGFNYYLKNYCNVSYNPIMGSNLKMP
ETMPSVGERVVIDTPYEHRYALNFCTYSYTMSFWDWDQYEEFLDWCAMNG
VNLVLDIIGQEEVLRRTLNEFGYSDEEVKEFISGPAYFAWFYMQNMTGFG
GPLPNDWFEQRAELGRKMHDRMQSFGINPVLQGYSGMVPRDFKEKNQEAQ
TISQGGWCGFDRPDMLKTYVNEGEADYFQKVADVFYEKQKEVFGDVTNFY
GVDPFHEGGNTGDLDNGKIYEIIQNKMIEHDNDAVWVIQNWQGNPSNNKL
EGLTKKDQAMVLDLFSEVSPDWNRLEERDLPWIWNMLHNFGGRMGMDAAP
EKLATEIPKALANSEHMVGIGITPEAINTNPLAYELLFDMAWTRDQINFR
TWTEDYIERRYGKTNKEILEAWNIILDTAYKKRNDYYQGAAESIINARPG
FGIKSASTWGHSKIVYDKSEFEKAIEIFAKNYDEFKDSDAFLYDFADILK
QLLANSAQEYYEVMCNAYNNGNGEKFKFVSGKFLELIKLQERVLSTRPEF
LIGNWIEDARTMLKDSDDWTKDLFEFNARALVTTWGSRNNADGGGLKDYS
NRQWSGLTEDYYYARWEKWINGLQAELDGAKAPNIDWFKMEYDWVNKKSD
TDKLYPTEASNENLGELAKIAMESYSVTNMDK
Ligand information
Ligand IDOAN
InChIInChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
InChIKeyPBLNJFVQMUMOJY-JXZOILRNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
ACDLabs 12.01O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
FormulaC15 H19 N3 O7
NameO-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
PUGNAc
ChEMBLCHEMBL404482
DrugBank
ZINCZINC000038599450
PDB chain2vcb Chain A Residue 1911 [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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PDB2vcb Structural and Mechanistic Insight Into the Basis of Mucopolysaccharidosis Iiib.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C301 Y305 W366 M369 H482 E483 W517 F566 E601 Q664 W685 Y825 K909
Binding residue
(residue number reindexed from 1)		C275 Y279 W340 M343 H456 E457 W491 F540 E575 Q638 W659 Y799 K882
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.26,Kd=5.5uM
Enzymatic activity
Enzyme Commision number 3.2.1.50: alpha-N-acetylglucosaminidase.
External links