Structure of PDB 4h54 Chain A Binding Site BS04

Receptor Information
>4h54 Chain A (length=274) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIDAILLNLNKAIDAHYQWLVSMFHSVVAFGRWIDHLGPLDNDELPYV
RLMDSAHQHMHNCGRELMLAIVENHWQDAHFDAFQEGLLSFTAALTDYKI
YLLTIRSNMDVLTGLPGRRVLDESFDHQLRNAEPLNLYLMLLDIDRFKLV
NDTYGHLIGDVVLRTLATYLASWTRDYETVYRYGGEEFIIIVKAANDEEA
CRAGVRICQLVDNHAITHSEGHINITVTAGVSRAFPEEPLDVVIGRADRA
MYEGKQTGRNRCMFIDEQNVINRV
Ligand information
Ligand IDGAV
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-31(24,32)28-30(22,23)27-29(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-,31-/m1/s1
InChIKeyYRUWXBKVSXSSGS-KIOICMOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O[P@@](=O)(O)OP(=O)(O)O)S)O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O13 P3 S
NameGUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain4h54 Chain A Residue 404 [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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PDB4h54 Structure and signaling mechanism of a zinc-sensory diguanylate cyclase.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		E200 R224 A225 R228
Binding residue
(residue number reindexed from 1)		E178 R202 A203 R206
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.65: diguanylate cyclase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0008270 zinc ion binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0052621 diguanylate cyclase activity
Biological Process
GO:0043709 cell adhesion involved in single-species biofilm formation
GO:1900233 positive regulation of single-species biofilm formation on inanimate substrate
GO:1902201 negative regulation of bacterial-type flagellum-dependent cell motility
GO:1902209 negative regulation of bacterial-type flagellum assembly
Cellular Component
GO:0005886 plasma membrane
GO:0060187 cell pole

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4h54, PDBe:4h54, PDBj:4h54
PDBsum4h54
PubMed23769666
UniProtP31129|DGCZ_ECOLI Diguanylate cyclase DgcZ (Gene Name=dgcZ)

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