Structure of PDB 5icr Chain D Binding Site BS01

Receptor Information
>5icr Chain D (length=609) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FIKDGQIKFPSSIVAHVERWAKVRGDKLAYRFLDFSTERDGVPRDLTWAQ
FSARNRAVAARLQQVTQPGDRVAILCPQNLDYLVAFFGALYAGRIAVPLF
DPSEPGHVGRLHAVLDNCHPSAILTTTEAAEGVRKFFRTRPANQRPRVIA
VDAVPDDVASTWVNPDEPDETTIAYLQYTSTRIPTGVQITHLNLATNVVQ
VIEALEGEEGDRGLSWLPFFHDMGLITALLAPMIGHYFTFMTPAAFVRRP
ERWIRELARKEGDTGGTISVAPNFAFDHAAARGVPKPGSPPLDLSNVKAV
LNGSEPISAATVRRFNEAFGPFGFPPKAIKPSYGLAEATLFVSTTPSAEE
PKIITVDRDQLNSGRIVEVDADSPKAVAQASAGKVGIAEWAVIVDAESAT
ELPDGQVGEIWISGQNMGTGYWGKPEESVATFQNILKSRTNPSHAEGATD
DATWVRTGDYGAFYDGDLYITGRVKDLVIIDGRNHYPQDLEYSAQEASKA
IRTGYVAAFSVPANQLPDEVDPDDTSEQLVIVAERAPGAHKLDIGPITDD
IRAAIAVRHGVTVRDVLLTAAGAIPRTSSGKIGRRACRAAYLDGSLRAGK
VANDFPDAT
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 chain5icr Chain D 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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PDB5icr 2.25 Angstrom Resolution Crystal Structure of Fatty-Acid-CoA Ligase (FadD32) from Mycobacterium smegmatis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L215 H231 D232 T237 L240 I278 S314 E315 P316 S342 Y343 G344 L345 L350 D469 I480 R483 K601
Binding residue
(residue number reindexed from 1)		L205 H221 D222 T227 L230 I268 S304 E305 P306 S332 Y333 G334 L335 L340 D459 I470 R473 K581
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) N207 H231 A346
Catalytic site (residue number reindexed from 1) N197 H221 A336
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:0005975 carbohydrate metabolic process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5icr, PDBe:5icr, PDBj:5icr
PDBsum5icr
PubMed
UniProtA0R618|FAA32_MYCS2 Long-chain-fatty-acid--AMP ligase FadD32 (Gene Name=fadD32)

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