Structure of PDB 5cc7 Chain A Binding Site BS02

Receptor Information
>5cc7 Chain A (length=704) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQ
ALLNARDELQAQIDKWHRRRPIDMDAYRQFLTEIGYLLPEPDDFTITTSG
VDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGA
EKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVAL
PDKSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDR
AGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAARVL
NRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMD
ALFTGLIAIHGLKASDINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDV
LGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIH
TSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMT
ELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAG
KRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGA
SKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLV
DRQNAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFKA
RAAE
Ligand information
Ligand ID1F1
InChIInChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
InChIKeyGHTDODSYDCPOCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC(=O)c1ccc2cc[nH]c2c1
ACDLabs 11.02O=C(O)c1ccc2c(c1)ncc2
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc[nH]2)C(=O)O
FormulaC9 H7 N O2
Name1H-indole-6-carboxylic acid
ChEMBLCHEMBL1229732
DrugBank
ZINCZINC000000058267
PDB chain5cc7 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5cc7 Biochemical and structural studies of malate synthase from Mycobacterium tuberculosis.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		V118 S275 R339 M515 W541 M631 D633
Binding residue
(residue number reindexed from 1)		V114 S271 R325 M496 W522 M612 D614
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D271 E273 R339 E434 D462 D633
Catalytic site (residue number reindexed from 1) D267 E269 R325 E415 D443 D614
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5cc7, PDBe:5cc7, PDBj:5cc7
PDBsum5cc7
PubMed
UniProtP9WK17|MASZ_MYCTU Malate synthase G (Gene Name=glcB)

[Back to BioLiP]