Structure of PDB 5i7o Chain D Binding Site BS02

Receptor Information
>5i7o Chain D (length=311) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYDSLLQALGNTPLVGLQRLSPRWDDGRDGPHVRLWAKLEDRNPTGSIKD
RPAVRMIEQAEADGLLRPGATILEPTSGNTGISLAMAARLKGYRLICVMP
ENTSVERRQLLELYGAQIIFSAANTAVATAKELAATNPSWVMLYQYGNPA
NTDSHYCGTGPELLADLPEITHFVAGLGTTGTLMGTGRFLREHVANVKIV
AAEPRYALRNMDEGFVPELYDPEILTARYSVGAVDAVRRTRELVHTEGIF
AGISTGAVLHAALGVGAGALAAGERADIALVVADAGWKYLSTGAYAGSLD
AETALEGQLWA
Ligand information
Ligand IDS16
InChIInChI=1S/C14H11ClN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
InChIKeyQZVLALCHSFACLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=O)O
CACTVS 3.385OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
ACDLabs 12.01OC(c1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O
FormulaC14 H11 Cl N2 O3
Name3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid
ChEMBLCHEMBL1597669
DrugBank
ZINCZINC000000395863
PDB chain5i7o Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i7o Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		K51 T78 S79 N81 T82 G182 G184 A208 E209 P210 N221 S265 A323
Binding residue
(residue number reindexed from 1)		K49 T76 S77 N79 T80 G176 G178 A202 E203 P204 N210 S254 A311
Annotation score1
Binding affinityMOAD: Kd=3.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) K51 S265
Catalytic site (residue number reindexed from 1) K49 S254
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5i7o, PDBe:5i7o, PDBj:5i7o
PDBsum5i7o
PubMed27379713
UniProtP9WP53|CYSM_MYCTU O-phosphoserine sulfhydrylase (Gene Name=cysM)

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