Structure of PDB 5it5 Chain D Binding Site BS01

Receptor Information

>5it5 Chain D (length=385) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SAAQKFVKQVIREAFLQDASDIHIEPRQNDVQVRLRIDGALRPYSTLPKG
ALNAVISVVKIMGGLNIAEKRLPQDGRVRYREGAIDVDLRLSTLPTVYGE
KAVMRLLKKASDIPEIEDLGFAPGVFERFKEVISKPYGIFLITGPTGSGK
SFTTFSILKRIATPDKNTQTIEDPVEYEIPGINQTQVNPQAGLTFARALR
AFLRQDPDIIMVGEIRDSETAKIATEAALTGHLVIATLHTNDAAQAITRL
DEMGVEPFNISAALIGVLSQRLVRRVCEHCKVEVKPDPETLRRLGLSEAE
IQGARLYKGMGCERCGGTGYKGRYAIHELLVVDDEIRHAIVAGKSATEIK
EIARRKGMKTLREDGLYKALQGITTLEEVLARTIE

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

5it5 Chain D Residue 901 [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	5it5 Crystal Structure of a Type IV Pilus Assembly ATPase: Insights into the Molecular Mechanism of PilB from Thermus thermophilus.
Resolution	2.648 Å
Binding residue (original residue number in PDB)	T651 G652 S653 G654 K655 S656 F657 E681 L777 R828
Binding residue (residue number reindexed from 1)	T146 G147 S148 G149 K150 S151 F152 E176 L272 R323
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5it5, PDBe:5it5, PDBj:5it5
PDBsum	5it5
PubMed	27667690
UniProt	Q5SLC9\|PILB_THET8 Type IV pilus assembly ATPase PilB (Gene Name=pilB)

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