Structure of PDB 5dm1 Chain A Binding Site BS01

Receptor Information

>5dm1 Chain A (length=257) Species: 536229 (Bacillus pumilus ATCC 7061) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GMIQEKIKELEVKRALAQSWFSDPDKRKISSNYDNRETPFTRFLSAETFT
SYYQLTFKKTPVSILDIGCGQGQMLEYISKQLPLADLTGIDSSEEAIHCA
NKLNIKANFICTDIKNFSSHAKIYDVILIHLCFGLFENPIELLEQLLPYL
SNESMIYIVDLNRDSIESGLSSVQSKEEELYIYDQYHASLTLSEFEQLLT
YITKPREDMMYKIGTSIIGGFSPFSMEFLSLLGNGNLQQTLRQAPDVLLH
AWLIKNR

Ligand information

Ligand ID

5D7

InChI

InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1

InChIKey

QJCBJWZIVFJHDU-QMMMGPOBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	C=CCOC(=O)c1csc(n1)C(CCCNC(=N)N)N
ACDLabs 12.01	O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
OpenEye OEToolkits 1.9.2	[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)C(=O)OCC=C)N
CACTVS 3.385	N[CH](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
CACTVS 3.385	N[C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C

Formula

C12 H19 N5 O2 S

Name

prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate

PDB chain

5dm1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5dm1 Insights into methyltransferase specificity and bioactivity of derivatives of the antibiotic plantazolicin.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	F20 D33 T37 L130 L134 D159 L160 Y180 I181 Q184
Binding residue (residue number reindexed from 1)	F21 D34 T38 L131 L135 D160 L161 Y181 I182 Q185
Annotation score	1

External links

PDB	RCSB:5dm1, PDBe:5dm1, PDBj:5dm1
PDBsum	5dm1
PubMed	25635336

[Back to BioLiP]