Structure of PDB 5l7v Chain A Binding Site BS01

Receptor Information
>5l7v Chain A (length=563) Species: 435590 (Phocaeicola vulgatus ATCC 8482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTSEYYQEAANPIATNPALWAKVTAPQISWGSTDIRYKKEEPAPIHSAQK
SMNLTAWKGEKISAQLVVWTPKVLNDLTFMVSDLTSGSATISKENIRTGF
VRYVITDELNKDGLGACGYRNSADFDSTLVADVIDHITPTLTLPANSTQG
GWISVNIPQGTKAGKYTGTVTVKADGITLSELKLNLQVKNRTLPPPSEWA
FHLDLWQNPYAVSRYYNVEPFSKKHFDLMRPLMKLYADAGGKVITASIMH
KPWNGQTYDAFESMVTWLKKADGTWYFDYTVFDKWVEFMMDLGVKKQISC
YSMVPWRLSFQYFDQASNSFKFLDAKPGEVAYEEFWMNMLQDFSKHLKAK
GWFDITHIAMDERPMKDMQETLKVIRKADKDFKVSLAGTYHKELLDDLND
YCITIAEKFTPEEIEARRKAGKVTTYYTCCTEPRPNTFTFSEPAEAEWLA
WHSAKENLDGYLRWALNSWVKNPLQDSRFTAWAAGDTYMIYPGARSSIRL
ERLTEGIQFFEKVRILKEEFEEKGNKGAIKNIDKTLKMFDESSMDKISPT
TAVNKAKKVINRY
Ligand information
Ligand IDGNL
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-JAJWTYFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.370CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.7.2CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 12.01N1=C(SC2OC(C(O)C(O)C12)CO)C
CACTVS 3.370CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
FormulaC8 H13 N O4 S
Name(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
ChEMBLCHEMBL403756
DrugBank
ZINCZINC000012503894
PDB chain5l7v Chain A Residue 601 [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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PDB5l7v Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-beta-galactosaminidase that uses neighbouring group participation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q256 W306 D361 E362 Y427 C429 C430 W464 W482 D486
Binding residue
(residue number reindexed from 1)		Q256 W306 D361 E362 Y427 C429 C430 W464 W482 D486
Annotation score1
Binding affinityMOAD: Kd=9.6nM
Enzymatic activity
Enzyme Commision number ?
External links