Structure of PDB 7nii Chain B Binding Site BS01

Receptor Information
>7nii Chain B (length=564) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLGRVIGELIDHRKLIISITSVFTLFAILYALLATPIYETDALIQIEQS
APETALLQSRMILGKTIDDLNLQIQIEQKYFPVIGRGLARLMGEKPGNID
ITRLYLPDSDDISNNTPSIILTVKDKENYSINSDGIQLNGVVGTLLNEKG
ISLLVNEIDAKPGDQFVITQLPRLKAISDLLKSFSVADLGKDTGMLTLTL
TGDNPKRISHILDSISQNYLAQNIARQAAQDAKSLEFLNQQLPRAVYLQL
LNRQQELNIAKSSAIGNVRIIDNAVTDPNPVRPKKTIIIVIGVVLGLIVS
VVLVLFQVFLRRGIESPEQLEEIGINVYASIPISEWDTLLAVGNPADLAV
EAIRGLRTSLHFAMMEAKNNVLMISGASPSAGMTFISSNLAATIAITGKK
VLFIDADLRKGYAHKMFGHKNDKGLSEFLSGQAAAEMIIDKVEGGGFDYI
GRGQIPPNPAELLMHPRFEQLLNWASQNYDLIIIDTPPILAVTDAAIIGR
YAGTCLLVARFEKNTVKEIDVSMKRFEQSGVVVKGCILNGVVKKASSYYR
YGHNHYGYSYYDKK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7nii Chain B Residue 1000 [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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PDB7nii The molecular basis of regulation of bacterial capsule assembly by Wzc.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		I474 S475 S537 A538 G539 M540 T541 F542 Y569 N696
Binding residue
(residue number reindexed from 1)		I333 S334 S380 A381 G382 M383 T384 F385 Y412 N539
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0016310 phosphorylation
GO:0045226 extracellular polysaccharide biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nii, PDBe:7nii, PDBj:7nii
PDBsum7nii
PubMed34272394
UniProtQ9X4B9

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