Structure of PDB 5xg3 Chain B Binding Site BS02

Receptor Information

>5xg3 Chain B (length=374) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MFLKRLDVIGFKSFAERISVDFVKVTAVVGPNGSGKSNITDAIRWVLGEG
GKMEDIIFAGSDSRKRLNLAEVTLTLDNDDHFLPIDFHEVSVTRRVYRSG
ESEFLINNQPCRLKDIIDLFMDSGKEAFSIISQGKVEEILSSKAEDRRSI
FEEAAGVLKYKTRKKKAENKLFETQDNLNRVEDILHELSIDEERVNERYK
FLSEQKEDLTEAKNTLFQVIEEMDEEMTKRFNDTFVQIRSHFDQVFRSLF
GGGRAELRLTDPNLLSGVEIIAQPPGKKLQNLNLLSGGERALTAIALLFS
ILKVRPVPFCVLDQVEAALDEANVFRFAQYLKKYSSDTQFIVITHRKGTM
EEADVLYGVTMQESGVSKVISVKL

Ligand information

Ligand ID

AGS

InChI

InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

InChIKey

NLTUCYMLOPLUHL-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O

Formula

C10 H16 N5 O12 P3 S

Name

PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE

PDB chain

5xg3 Chain B Residue 1201 [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	5xg3 Structure of Full-Length SMC and Rearrangements Required for Chromosome Organization
Resolution	3.5 Å
Binding residue (original residue number in PDB)	K12 P32 N33 S35 G36 K37 S38 N39 A67
Binding residue (residue number reindexed from 1)	K12 P31 N32 S34 G35 K36 S37 N38 A59
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5xg3, PDBe:5xg3, PDBj:5xg3
PDBsum	5xg3
PubMed	28689660
UniProt	P51834\|SMC_BACSU Chromosome partition protein Smc (Gene Name=smc)

[Back to BioLiP]