Structure of PDB 3zs4 Chain A Binding Site BS01

Receptor Information
>3zs4 Chain A (length=244) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPLILLPAVDVVEGRAVRLVQGKAGSQTEYGSAVDAALGWQRDGAEWIHL
VDLDAAFGRGSNHELLAEVVGKLDVQVELSGGIRDDESLAAALATGCARV
NVGTAALENPQWCARVIGEHGDQVAVGLDVQIIDGEHRLRGRGWETDGGD
LWDVLERLDSEGCSRFVVTDITKDGTLGGPNLDLLAGVADRTDAPVIASG
GVSSLDDLRAIATLTHRGVEGAIVGKALYARRFTLPQALAAVRD
Ligand information
Ligand ID1PR
InChIInChI=1S/C15H29N5O15P2/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/h5-8,10-12,15,17-18,21-25H,1-4H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/t6?,7-,8-,10+,11-,12-,15-/m1/s1
InChIKeyHDCXLRQQJHBDSI-DYHIIFNWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NCNCC(C(C(COP(=O)(O)O)O)O)O)C(=O)N
OpenEye OEToolkits 1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCNCC([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NCNC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
FormulaC15 H29 N5 O15 P2
NamePHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL}-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
ChEMBL
DrugBank
ZINC
PDB chain3zs4 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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PDB3zs4 Crystal Structure of Mycobacterium Tuberculosis Phosphoribosyl Isomerase with Bound Prfar
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A9 D11 R19 A57 F58 S81 G83 R85 G104 T105 D130 G144 W145 D175 G176 G201 G202 I224 G226 K227
Binding residue
(residue number reindexed from 1)		A8 D10 R18 A56 F57 S80 G82 R84 G103 T104 D129 G143 W144 D174 G175 G200 G201 I223 G225 K226
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D11 D130
Catalytic site (residue number reindexed from 1) D10 D129
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:3zs4, PDBe:3zs4, PDBj:3zs4
PDBsum3zs4
PubMed
UniProtP9WMM5|HIS4_MYCTU Phosphoribosyl isomerase A (Gene Name=priA)

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