Structure of PDB 2y85 Chain B Binding Site BS01

Receptor Information
>2y85 Chain B (length=236) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPLILLPAVDVVEGRAVRLVTEYGSAVDAALGWQRDGAEWIHLVDLDAAF
GRGSNHELLAEVVGKLDVQVELSGGIRDDESLAAALATGCARVNVGTAAL
ENPQWCARVIGEHGDQVAVGLDVQIIDGEHRLRGRGWETDGGDLWDVLER
LDSEGCSRFVVTDITKDGTLGGPNLDLLAGVADRTDAPVIASGGVSSLDD
LRAIATLTHRGVEGAIVGKALYARRFTLPQALAAVR
Ligand information
Ligand ID137
InChIInChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1
InChIKeyAULMJMUNCOBRHC-MXWKQRLJSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.341O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
CACTVS 3.341O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O
FormulaC12 H18 N O9 P
Name1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE
ChEMBL
DrugBankDB03543
ZINCZINC000002047810
PDB chain2y85 Chain B Residue 1247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y85 Bisubstrate Specificity in Histidine/Tryptophan Biosynthesis Isomerase from Mycobacterium Tuberculosis by Active Site Metamorphosis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D11 H50 V52 L54 S81 R143 D175 G176 S200 G201 V225 G226 K227
Binding residue
(residue number reindexed from 1)		D10 H42 V44 L46 S73 R135 D167 G168 S192 G193 V217 G218 K219
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D11 D130
Catalytic site (residue number reindexed from 1) D10 D122
Enzyme Commision number 5.3.1.16: 1-(5-phosphoribosyl)-5- [(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase.
5.3.1.24: phosphoribosylanthranilate isomerase.
Gene Ontology
Molecular Function
GO:0003949 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide isomerase activity
GO:0004640 phosphoribosylanthranilate isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0000105 L-histidine biosynthetic process
GO:0000162 tryptophan biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2y85, PDBe:2y85, PDBj:2y85
PDBsum2y85
PubMed21321225
UniProtP9WMM5|HIS4_MYCTU Phosphoribosyl isomerase A (Gene Name=priA)

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