Structure of PDB 6w56 Chain A Binding Site BS01

Receptor Information
>6w56 Chain A (length=544) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AILTDRYINRGTAFTMEERQKLHILGRLPPVVETLEEQVARVYGQVKKYE
KPINRYQHLVSVHSTNTTLYYATILAHLEEMLPIIYTPTVGEACMEYSHL
FFRERGVYFNRLYKGQFRNIMRDAGYQKVEVVVITDGSRILGLGDLGSNG
IGISIGKCSLYVAGAGIDPRLIVPVILDVGTNNERYLQDKDYLGMREKRL
GDEEFYELLDEFMEAASAEWPNAVIQFEDFSNNHCFDIMERYQKKYRCFN
DDIQGTGAVIAAGFLNAIKLSGVSPLQQRIVVFGAGSAAVGVANNIAALA
ARMYKFPVQDLVKTFYLVDTKGLVTTTRGDQLAAHKKLLARTDVSAEDSA
KLRTLEEIVRFVKPTTLLGLGGVGPAFTEEIVKMVMQNTERPIIFPLSNP
TSKAEVTPENAYKWTNGAAIVASGSPFPPTTIGGKTFKPSQGNNLYVFPG
VGLGCALAQPTHIPEELLLTASESLNLLTTEGDLREGRLYPPLEDIHNIS
ANVATDVILEAQRMKIDNNKKLPRTRDELLAFVKKAMWKPVYSG
Ligand information
Ligand IDSZJ
InChIInChI=1S/C20H14F4N2O4S/c21-13-8-12(9-14(22)10-13)19(27)25-16-2-1-3-18(11-16)31(28,29)26-15-4-6-17(7-5-15)30-20(23)24/h1-11,20,26H,(H,25,27)
InChIKeyRCXBNPJQQXMWGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)OC(F)F)NC(=O)c3cc(cc(c3)F)F
CACTVS 3.385FC(F)Oc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1
FormulaC20 H14 F4 N2 O4 S
Name~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6w56 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w56 Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H113 F116 R117
Binding residue
(residue number reindexed from 1)		H99 F102 R103
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y100 R153 K171 E242 D243 D265 D266 N413
Catalytic site (residue number reindexed from 1) Y86 R139 K157 E228 D229 D251 D252 N399
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004470 malic enzyme activity
GO:0004471 malate dehydrogenase (decarboxylating) (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0006090 pyruvate metabolic process
GO:0006108 malate metabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w56, PDBe:6w56, PDBj:6w56
PDBsum6w56
PubMed34279922
UniProtQ4DJ68

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