Structure of PDB 3fwr Chain A Binding Site BS01

Receptor Information

>3fwr Chain A (length=145) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TQLLADKLKKLQVKDFQSIPVVIHENVSVYDAICTMFLEDVGTLFVVDRD
AVLVGVLSRKDLLRASIGQQELTSVPVHIIMTRMPNITVCRREDYVMDIA
KHLIEKQIDALPVIKDTDKGFEVIGRVTKTNMTKILVSLSENEIL

Ligand information

Ligand ID

ADP

InChI

InChI=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

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(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 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

3fwr Chain A Residue 221 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3fwr Ligand recognition by the energy sensor domain of the CcpN repressor
Resolution	2.45 Å
Binding residue (original residue number in PDB)	V123 S125 R126 K127 D128 I154 T155 I175 D176
Binding residue (residue number reindexed from 1)	V56 S58 R59 K60 D61 I87 T88 I108 D109
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3fwr, PDBe:3fwr, PDBj:3fwr
PDBsum	3fwr
PubMed
UniProt	O34994\|CCPN_BACSU Transcriptional repressor CcpN (Gene Name=ccpN)

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