Structure of PDB 7lkk Chain A Binding Site BS02

Receptor Information
>7lkk Chain A (length=411) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGMQEIIGASLVFLCNEKCEVLEDYGVVFDEKIVEIGDYHNLTLKYPHLK
AQFFENSVLLPAFINAHTHFEFSNNKASFDYGSFSGWLGSVLNNGGAILE
NCQGAIQNAIMAQLKSGVGSVGAISNHLIEVNLLKESPLNAVVFLEFLGS
SYSLEKLKAFEAKFKELKDLEDQKLKAALAVHAPYSVQKDMALSVIQLAK
DSQSLLSTHFLESLEELEWVENSKGWFENFYQRFLKESNFTSLYEGANDY
IDMFKDTHTLFVHNQFASLEALKRIKSQVKNAFLITCPFSNRLLSGKALD
LERVREAGLSVSVATDGLSSNISLSLLDELRAFLLSHNMPLLELAKIALL
GATRHGAKALALNNGEIETNKRADLSVFGFNEKFTKEQAILQFLLHAKEV
ERLFLGGKRVI
Ligand information
Ligand IDMCF
InChIInChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6-,7-,9-,10-,12-/m1/s1
InChIKeyQLPPCUVJNCMYFD-SANHVUMCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C@H]3O)O)O
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
ACDLabs 10.04n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC
FormulaC12 H18 N4 O4 S
Name(8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
ChEMBLCHEMBL1234234
DrugBank
ZINCZINC000043171427
PDB chain7lkk Chain A Residue 506 [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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PDB7lkk Aminofutalosine Deaminase in the Menaquinone Pathway of Helicobacter pylori .
Resolution1.89 Å
Binding residue
(original residue number in PDB)		H67 F70 W85 N124 E144 H180 H207 E210 D314 S317
Binding residue
(residue number reindexed from 1)		H69 F72 W87 N126 E146 H182 H209 E212 D316 S319
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7lkk, PDBe:7lkk, PDBj:7lkk
PDBsum7lkk
PubMed34077175
UniProtQ9ZMG8

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