Structure of PDB 5hm3 Chain A Binding Site BS01

Receptor Information
>5hm3 Chain A (length=625) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVTGNPFIVNGKIRFTNLVRHVEKWAKVRGDKLAYRFLDFSTERDGVARD
ILWSDFSARNRAVGARLQQVTQPGDRVAILCPQNLDYLISFFGALYSGRI
AVPLFDPAEPGHVGRLHAVLDDCAPSTILTTTDSAEGVRKFIRARSAKER
PRVIAVDAVPTEVAATWQQPEANEETVAYLQYTSGSTRIPSGVQITHLNL
PTNVVQVLNALEGQEGDRGVSWLPFFHDMGLITVLLASVLGHSFTFMTPA
AFVRRPGRWIRELARKPGETGGTFSAAPNFAFEHAAVRGVPRDDEPPLDL
SNVKGILNGSEPVSPASMRKFFEAFAPYGLKQTAVKPSYGLAEATLFVST
TPMDEVPTVIHVDRDELNNQRFVEVAADAPNAVAQVSAGKVGVSEWAVIV
DADTASELPDGQIGEIWLHGNNLGTGYWGKEEESAQTFKNILKSRISESR
AEGAPDDALWVRTGDYGTYFKDHLYIAGRIKDLVIIDGRNHYPQDLECTA
QESTKALRVGYAAAFSVPANQLPQTVFDDSHAGLKFDPEDTSEQLVIVGE
RAAGTHKLDHQPIVDDIRAAIAVGHGVTVRDVLLVSAGTIPRTSSGKIGR
RACRAAYLDGSLRSGVGSPTVFATS
Ligand information
Ligand ID649
InChIInChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1
InChIKeyVLRIGNDIFPKPGQ-ZCIWVVNKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)OCCCCCCCCCCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1ccc(cc1)OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
FormulaC27 H38 N6 O8 S
Name5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
ChEMBLCHEMBL4784453
DrugBank
ZINCZINC000584905320
PDB chain5hm3 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hm3 Structure of the Essential Mtb FadD32 Enzyme: A Promising Drug Target for Treating Tuberculosis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L222 D239 M240 L247 A248 F285 L318 S321 E322 P323 S349 Y350 G351 L352 A353 L357 D476 K608
Binding residue
(residue number reindexed from 1)		L211 D228 M229 L236 A237 F274 L307 S310 E311 P312 S338 Y339 G340 L341 A342 L346 D465 K597
Annotation score2
Binding affinityMOAD: ic50=6.8uM
PDBbind-CN: -logKd/Ki=5.17,IC50=6.8uM
Enzymatic activity
Enzyme Commision number 6.2.1.20: long-chain-fatty-acid--[acyl-carrier-protein] ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008922 long-chain fatty acid [acyl-carrier-protein] ligase activity
GO:0016874 ligase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0071766 Actinobacterium-type cell wall biogenesis
GO:0071769 mycolate cell wall layer assembly
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5hm3, PDBe:5hm3, PDBj:5hm3
PDBsum5hm3
PubMed27547819
UniProtO53580|FAA32_MYCTU Long-chain-fatty-acid--AMP ligase FadD32 (Gene Name=fadD32)

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