Structure of PDB 4r8h Chain B Binding Site BS01

Receptor Information
>4r8h Chain B (length=201) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEGK
EMILSYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKKFRQLIQ
VNPDILMRLSAQMARRLQVTSEKVGNLAFLDVTGRIAQTLLNLAKQPDAM
THPDGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVVYG
T
Ligand information
Ligand IDSP1
InChIInChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21+/m1/s1
InChIKeySMPNJFHAPJOHPP-LHKKBNDGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=S)O[C@H]4[C@H]3O
ACDLabs 10.04S=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=S)(O4)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(O4)O)O)N
FormulaC10 H12 N5 O5 P S
Name6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL;
SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
ChEMBLCHEMBL1236010
DrugBank
ZINCZINC000013816359
PDB chain4r8h Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r8h The Role of Protein-Ligand Contacts in Allosteric Regulation of the Escherichia coli Catabolite Activator Protein.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		V50 S63 I71 G72 E73 L74 R83 S84 R124
Binding residue
(residue number reindexed from 1)		V42 S55 I63 G64 E65 L66 R75 S76 R116
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003680 minor groove of adenine-thymine-rich DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0005515 protein binding
GO:0008301 DNA binding, bending
GO:0030552 cAMP binding
GO:0042802 identical protein binding
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006351 DNA-templated transcription
GO:0006355 regulation of DNA-templated transcription
GO:0045013 carbon catabolite repression of transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005829 cytosol
GO:0032993 protein-DNA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4r8h, PDBe:4r8h, PDBj:4r8h
PDBsum4r8h
PubMed26187469
UniProtP0ACJ8|CRP_ECOLI DNA-binding transcriptional dual regulator CRP (Gene Name=crp)

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