Structure of PDB 6siu Chain A Binding Site BS01

Receptor Information

>6siu Chain A (length=295) Species: 228400 (Histophilus somni 2336) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KVNYQDLEDNLNLKGLISLEDDRNANFESNVLKNEKFLDEAREISKKSIP
EATVKQMSHLPEFDDILTEGAKKVESRINKAITFRPSVEEFSEIQDLVKT
LPKTKVIEDLSTKTNEITEALAATSKTIQRTPELKEQLKTAIEDFLQNSQ
GKPLTVQMIENLNHGLRPDEGEGRLLYKKENLTKENAVFSSPEAAKIQLA
ETVDFINRAKNEGIEPSVVGALVYQRLIAYHPFAEGNGRMARVIVNKILL
DAGYPAFTKFSDEFEPQICPQTKASTKSATSSEVVVEFLKELAKK

Ligand information

Ligand ID

LJN

InChI

InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1

InChIKey

WKSDLIPBAPRDGN-ZYUZMQFOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCc1cn(nn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.385	CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7	CC(=O)NCc1cn(nn1)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.385	CC(=O)NCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O

Formula

C10 H17 N4 O8 P

Name

[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

PDB chain

6siu Chain D Residue 203 [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	6siu Identification of targets of AMPylating Fic enzymes by co-substrate-mediated covalent capture.
Resolution	2.49 Å
Binding residue (original residue number in PDB)	F3675 H3717 G3722 N3723 G3724 R3728 E3751 C3755
Binding residue (residue number reindexed from 1)	F189 H231 G236 N237 G238 R242 E265 C269
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.108: protein adenylyltransferase.
3.4.22.-

External links

PDB	RCSB:6siu, PDBe:6siu, PDBj:6siu
PDBsum	6siu
PubMed	32632184
UniProt	Q06277\|IBPA_HISS2 Protein adenylyltransferase and cysteine protease IbpA (Gene Name=ibpA)

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