Structure of PDB 6ba7 Chain A Binding Site BS02

Receptor Information
>6ba7 Chain A (length=709) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQ
ALLNARDELQAQIDKWHRRIEPIDMDAYRQFLTEIGYLLPEPDDFTITTS
GVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDG
AEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVA
LPDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTD
RAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAF
LRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFE
GIMDALFTGLIAIHGLKASDINSRTGSIYIVKPKMHGPAEVAFTCELFSR
VEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTG
DEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGM
WTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQ
GLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQ
GVGCSKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERM
APLVDRQNVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRR
REFKARAAE
Ligand information
Ligand IDD1Y
InChIInChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
InChIKeyQDJYOKDLEHRLRV-WTKPLQERSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
CACTVS 3.385Oc1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)Cl)C(=O)C=C(C(=O)O)O
CACTVS 3.385Oc1ccc(c(Cl)c1)C(=O)C=C(O)C(O)=O
FormulaC10 H7 Cl O5
Name(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
ChEMBL
DrugBank
ZINC
PDB chain6ba7 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ba7 Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
Resolution2.496 Å
Binding residue
(original residue number in PDB)		V118 R339 G459 L461 D462 M515 W541 D633
Binding residue
(residue number reindexed from 1)		V115 R329 G444 L446 D447 M500 W526 D618
Annotation score1
Binding affinityMOAD: ic50=0.007uM
PDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM
Enzymatic activity
Catalytic site (original residue number in PDB) D271 E273 R339 E434 D462 D633
Catalytic site (residue number reindexed from 1) D268 E270 R329 E419 D447 D618
Enzyme Commision number 2.3.3.9: malate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0001968 fibronectin binding
GO:0003824 catalytic activity
GO:0004474 malate synthase activity
GO:0005515 protein binding
GO:0005518 collagen binding
GO:0016740 transferase activity
GO:0042803 protein homodimerization activity
GO:0043236 laminin binding
GO:0046810 host cell extracellular matrix binding
GO:0046872 metal ion binding
GO:0120225 coenzyme A binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0009436 glyoxylate catabolic process
GO:0015936 coenzyme A metabolic process
GO:0044406 adhesion of symbiont to host
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0009986 cell surface
GO:0042603 capsule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ba7, PDBe:6ba7, PDBj:6ba7
PDBsum6ba7
PubMed30137983
UniProtP9WK17|MASZ_MYCTU Malate synthase G (Gene Name=glcB)

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