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Receptor Information

>5a5w Chain A (length=245) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIIPALNLIDGTVVRLHQGDYARQRDYGNDPLPRLQDYAAQGAGVLHLVD
LTGAKDPAKRQIPLIKTLVAGVNVPVQVGGGVRTEEDVAALLKAGVARVV
IGSTAVKSPDVVKGWFERFGAQALVLALDVRIDEHGTKQVAVSGWQENSG
VSLEQLVETYLPVGLKHVLCTDISRAGTLAGSNVSLYEEVCARYPQIAFQ
SSGGIGDIDDIAALRGTGVRGVIVGRALLEGKFTVKEAIQCWQNV

Ligand ID

GUO

InChI

InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChIKey

QOUSHGMTBIIAHR-KEOHHSTQSA-N

SMILES

Software	SMILES
CACTVS 3.385	NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N=CN[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CNC3C(C(C(O3)COP(=O)(O)O)O)O)C(=O)N
OpenEye OEToolkits 1.7.6	c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C/N[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.385	NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C15 H25 N5 O15 P2

Name

[(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

PDB chain

5a5w Chain A Residue 1246 [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	5a5w Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa
Resolution	1.6 Å
Binding residue (original residue number in PDB)	N7 G19 V49 L51 G80 G81 R83 V100 G102 S103 D129 G144 W145 G177 S202 G203 G204 I223 G225 R226
Binding residue (residue number reindexed from 1)	N7 G19 V49 L51 G80 G81 R83 V100 G102 S103 D129 G144 W145 G177 S202 G203 G204 I223 G225 R226
Annotation score	5

Catalytic site (original residue number in PDB)	N7 D129
Catalytic site (residue number reindexed from 1)	N7 D129
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:5a5w, PDBe:5a5w, PDBj:5a5w
PDBsum	5a5w
PubMed	26294764
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 5a5w Chain A Binding Site BS01