Structure of PDB 3rv6 Chain A

Receptor sequence
>3rv6A (length=417) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence]
SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMV
ELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEF
GVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRL
LATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEV
PFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVI
TEPLAGTRADDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTV
RLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRG
LYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFE
ETCEKLSTLTPYLVARQ
3D structure
PDB3rv6 Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis
ChainA
Resolution2.04 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) K205 E252 A269 E297 T361 Y385 R405 G421 E434 K438
Catalytic site (residue number reindexed from 1) K191 E238 A255 E271 T328 Y352 R372 G388 E401 K405
Enzyme Commision number 4.2.99.21: isochorismate lyase.
5.4.4.2: isochorismate synthase.
5.4.99.5: chorismate mutase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 VAE A L268 G270 E297 Y385 L404 A418 G419 K438 L254 G256 E271 Y352 L371 A385 G386 K405 MOAD: Ki=21uM
PDBbind-CN: -logKd/Ki=4.68,Ki=21uM
BS02 RVA A H204 I300 R303 I365 H190 I274 R277 I332 MOAD: Ki=21uM
BS03 RVA A I155 R156 I141 R142 MOAD: Ki=21uM
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004106 chorismate mutase activity
GO:0008909 isochorismate synthase activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0016853 isomerase activity
GO:0043904 isochorismate pyruvate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0009058 biosynthetic process
GO:0009697 salicylic acid biosynthetic process
GO:0010106 cellular response to iron ion starvation
GO:0019540 catechol-containing siderophore biosynthetic process
GO:0052572 response to host immune response
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rv6, PDBe:3rv6, PDBj:3rv6
PDBsum3rv6
PubMed22607697
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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