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Receptor Information

>5ab3 Chain A (length=241) Species: 1192560 (Salmonella enterica subsp. enterica serovar Cubana str. 76814) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIIPALNLIGGTVVRVVRLHQGDYARLRDYGNDPLPRLQDYAAQGAGVLH
LVDLTGAKDPAKRQIPLIKTLVAGVNVPVQVGGGVRTEEDVAALLKAGVA
RVVIASTAVKSPDVVKGWFERFGAQALVLALDVRIDEHGTKQVAVSGVSL
EQLVETYLPVGLKHVLCTDISRDGTLAGSNVSLYEEVCARYPQIAFQSSG
GIGDIDDIAALRGTGVRGVIVGRALLEGKFTVKEAIQCWQN

Ligand ID

2ER

InChI

InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1

InChIKey

BLKFNHOCHNCLII-GHVQHMAVSA-N

SMILES

Software	SMILES
CACTVS 3.352	NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.6.1	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N
OpenEye OEToolkits 1.6.1	c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N\C=N/CC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.352	NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=NCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O

Formula

C15 H25 N5 O15 P2

Name

[(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE

PDB chain

5ab3 Chain A Residue 1245 [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	5ab3 Structural and functional innovations in the real-time evolution of new ( beta alpha )8 barrel enzymes.
Resolution	1.803 Å
Binding residue (original residue number in PDB)	N7 R15C Y21 V49 G81 A102 S103 A127 D129 G177 S202 G203 G204 G225 R226
Binding residue (residue number reindexed from 1)	N7 R18 Y24 V52 G84 A105 S106 A130 D132 G174 S199 G200 G201 G222 R223
Annotation score	5

Catalytic site (original residue number in PDB)	N7 D129
Catalytic site (residue number reindexed from 1)	N7 D132
Enzyme Commision number	5.3.1.16: 1-(5-phosphoribosyl)-5- [(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase.

	Molecular Function
GO:0003949	1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase activity
GO:0016853	isomerase activity

	Biological Process
GO:0000105	L-histidine biosynthetic process
GO:0000162	tryptophan biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:5ab3, PDBe:5ab3, PDBj:5ab3
PDBsum	5ab3
PubMed	28416687
UniProt	P10372\|HIS4_SALTY 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase (Gene Name=hisA)

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Structure of PDB 5ab3 Chain A Binding Site BS01