Structure of PDB 5xg3 Chain A Binding Site BS04

Receptor Information

>5xg3 Chain A (length=371) 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]

MFLKRLDVIGFKSFARISVDFVKGVTAVVGPNGSGKSNITDAIRWVLGRG
GMEDIIFAGSDSRKRLNLAEVTLTLDNDDHFLPIDFHEVSVTRRVYRSGE
EFLINNQPCRLKDIIDLFMGKAFSIISQGKVEEILSSKAEDRRSIFEEAA
GVLKYKTRKKKAENKLFETQDNLNRVEDILHELEGQVEIDEFERVNERYK
FLSEQKEDLTEAKNTLFQVIEEMDEEMTKRFNDTFVQIRSHFDQVFRSLF
GGGRAELRLTDPNLHSGVEIIAQPPKKLNLNLLSGGERALTAIALLFSIL
KVRPVPFCVLDQVEAALDEANVFRFAQYLKKYSSDTQFIVITHRKGTMEE
ADVLYGVTMQESGVSKVISVK

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

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Structure summary

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PDB	5xg3 Structure of Full-Length SMC and Rearrangements Required for Chromosome Organization
Resolution	3.5 Å
Binding residue (original residue number in PDB)	K1081 L1088 S1090 E1093
Binding residue (residue number reindexed from 1)	K276 L282 S284 E287
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)

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