Structure of PDB 5i6d Chain D Binding Site BS02

Receptor Information
>5i6d Chain D (length=318) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYDSLLQALGNTPLVGLQRLSPRWDDGRDGPHVRLWAKLEDRNPTGSIKD
RPAVRMIEQAEADGLLRPGATILEPTSGNTGISLAMAARLKGYRLICVMP
ENTSVERRQLLELYGAQIIFSAASNTAVATAKELAATNPSWVMLYQYGNP
ANTDSHYCGTGPELLADLPEITHFVAGLGTTGTLMGTGRFLREHVANVKI
VAAEPRYGEGVYALRNMDEGFVPELYDPEILTARYSVGAVDAVRRTRELV
HTEGIFAGISTGAVLHAALGVGAGALAAGERADIALVVADAGWKYLSTGA
YAGSLDDAETALEGQLWA
Ligand information
Ligand IDAU6
InChIInChI=1S/C15H14N2O3/c1-10-5-7-12(8-6-10)16-15(20)17-13-4-2-3-11(9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyTYCRWVKJQQIRNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)NC(=O)Nc2cccc(c2)C(=O)O
CACTVS 3.385Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1
FormulaC15 H14 N2 O3
Name3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
ChEMBLCHEMBL4740650
DrugBank
ZINCZINC000002762849
PDB chain5i6d Chain D Residue 402 [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]
PDB5i6d Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		K51 T78 S79 N81 T82 Y152 G184 E209 P210 N221 M222 S265 A323
Binding residue
(residue number reindexed from 1)		K49 T76 S77 N79 T80 Y147 G179 E204 P205 N216 M217 S260 A318
Annotation score1
Binding affinityMOAD: Kd=8uM
Enzymatic activity
Catalytic site (original residue number in PDB) K51 S265
Catalytic site (residue number reindexed from 1) K49 S260
Enzyme Commision number 2.5.1.113: [CysO sulfur-carrier protein]-thiocarboxylate-dependent cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0030170 pyridoxal phosphate binding
GO:0033847 O-phosphoserine sulfhydrylase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019344 cysteine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5i6d, PDBe:5i6d, PDBj:5i6d
PDBsum5i6d
PubMed27379713
UniProtP9WP53|CYSM_MYCTU O-phosphoserine sulfhydrylase (Gene Name=cysM)

[Back to BioLiP]