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Receptor Information

>5ahf Chain A (length=229) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIIPALNLIDGTVVRLQRDYGNDPLPRLQDYAAQGAGVLHLVDLTGAKDP
AKRQIPLIKTLVAGVNVPVQVGGGVRTEEDVAALLKAGVARVVIGSTAVK
SPDVVKGWFERFGAQALVLALDVRIDEHGTKQVAVSGWQENSGVSLEQLV
ETYLPVGLKHVLCTDISNVSLYEEVCARYPQIAFQSSGGIGDIDDIAALR
GTGVRGVIVGRALLEGKFTVKEAIQCWQN

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

5ahf 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	5ahf Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa
Resolution	2.201 Å
Binding residue (original residue number in PDB)	N7 R15 L51 G81 G102 S103 A127 S202 G225 R226
Binding residue (residue number reindexed from 1)	N7 R15 L44 G74 G95 S96 A120 S187 G210 R211
Annotation score	5

Catalytic site (original residue number in PDB)	N7 D129
Catalytic site (residue number reindexed from 1)	N7 D122
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:5ahf, PDBe:5ahf, PDBj:5ahf
PDBsum	5ahf
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 5ahf Chain A Binding Site BS01