Structure of PDB 7zm2 Chain B Binding Site BS01

Receptor Information
>7zm2 Chain B (length=284) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFS
RNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLG
RVPLVGNSLGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVK
RLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATR
AMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTI
PRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGG
Ligand information
Ligand ID9SW
InChIInChI=1S/C21H41O6P/c1-5-6-7-8-9-10-11-12-13-14-15-19(16-17-28(24,25)27-4)20(18(2)22)21(23)26-3/h19-20H,5-17H2,1-4H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyVBHWHUMRWJDMHN-UXHICEINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(=O)C)C(=O)OC
CACTVS 3.385CCCCCCCCCCCC[CH](CC[P](O)(=O)OC)[CH](C(C)=O)C(=O)OC
CACTVS 3.385CCCCCCCCCCCC[C@H](CC[P](O)(=O)OC)[C@H](C(C)=O)C(=O)OC
FormulaC21 H41 O6 P
Namemethoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain7zm2 Chain B Residue 301 [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]
PDB7zm2 Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G45 S114 L115
Binding residue
(residue number reindexed from 1)		G39 S108 L109
Annotation score1
Enzymatic activity
Enzyme Commision number 3.7.1.17: 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase.
3.7.1.8: 2,6-dioxo-6-phenylhexa-3-enoate hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0018774 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity
GO:0102296 4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase activity
Biological Process
GO:0006694 steroid biosynthetic process
GO:0016042 lipid catabolic process
GO:0051701 biological process involved in interaction with host
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7zm2, PDBe:7zm2, PDBj:7zm2
PDBsum7zm2
PubMed36197115
UniProtP9WNH5|HSAD_MYCTU 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase (Gene Name=hsaD)

[Back to BioLiP]