Structure of PDB 7ag6 Chain B Binding Site BS01

Receptor Information
>7ag6 Chain B (length=298) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIRVACVGITVMDRIYYVEGLPTESGKYVARNYTEVGGGPAATAAVAAAR
LGAQVDFIGRVGDDDTGNSLLAELESWGVNTRYTKRYNQAKSSQSAIMVD
TKGERIIINYPSPDLLPDAEWLEEIDFSQWDVVLADVRWHDGAKKAFTLA
RQAGVMTVLDGDITPQDISELVALSDHAAFSEPGLARLTGVKEMASALKQ
AQTLTNGHVYVTQGSAGCDWLENGGRQHQPAFKVDVVDTTGAGDVFHGAL
AVALATSGDLAESVRFASGVAALKCTRPGGRAGIPDCDQTRSFLSLFV
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 chain7ag6 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ag6 Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		T212 G214 S215 G217 A231 A242 G243 S268 A271 C275
Binding residue
(residue number reindexed from 1)		T212 G214 S215 G217 A231 A242 G243 S268 A271 C275
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.184: sulfofructose kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0061594 6-deoxy-6-sulfofructose kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
GO:0061720 6-sulfoquinovose(1-) catabolic process to glycerone phosphate and 3-sulfolactaldehyde
GO:1902777 6-sulfoquinovose(1-) catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ag6, PDBe:7ag6, PDBj:7ag6
PDBsum7ag6
PubMed33791429
UniProtP32143|SQUV_ECOLI Sulfofructose kinase (Gene Name=yihV)

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