Structure of PDB 5d6j Chain A Binding Site BS01

Receptor Information
>5d6j Chain A (length=630) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPFHNPFIKDGQIKFPDGSSIVAHVERWAKVRGDKLAYRFLDFSTERDGV
PRDLTWAQFSARNRAVAARLQQVTQPGDRVAILCPQNLDYLVAFFGALYA
GRIAVPLFDPSEPGHVGRLHAVLDNCHPSAILTTTEAAEGVRKFFRTRPA
NQRPRVIAVDAVPDDVASTWVNPDEPDETTIAYLQYTSGSTRIPTGVQIT
HLNLATNVVQVIEALEGEEGDRGLSWLPFFHDMGLITALLAPMIGHYFTF
MTPAAFVRRPERWIRELARKEGDTGGTISVAPNFAFDHAAARGVPKPGSP
PLDLSNVKAVLNGSEPISAATVRRFNEAFGPFGFPPKAIKPSYGLAEATL
FVSTTPSAEEPKIITVDRDQLNSGRIVEVDADSPKAVAQASAGKVGIAEW
AVIVDAESATELPDGQVGEIWISGQNMGTGYWGKPEESVATFQNILKSRT
NPSHAEGATDDATWVRTGDYGAFYDGDLYITGRVKDLVIIDGRNHYPQDL
EYSAQEASKAIRTGYVAAFSVPANQLPDEVFENAHSGIKRDPDDTSEQLV
IVAERAPGAHKLDIGPITDDIRAAIAVRHGVTVRDVLLTAAGAIPRTSSG
KIGRRACRAAYLDGSLRAGKVANDFPDATD
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5d6j Chain A Residue 702 [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]
PDB5d6j Crystal structure of FadD32, an enzyme essential for mycolic acid biosynthesis in mycobacteria.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T187 S188 G189 S190 T191 R192 S314 E315 P316 S342 G344 L345 A346 D469 I480 R483
Binding residue
(residue number reindexed from 1)		T187 S188 G189 S190 T191 R192 S314 E315 P316 S342 G344 L345 A346 D469 I480 R483
Annotation score5
Binding affinityMOAD: Kd=36uM
PDBbind-CN: -logKd/Ki=4.44,Kd=36uM
Enzymatic activity
Catalytic site (original residue number in PDB) N207 H231 A346
Catalytic site (residue number reindexed from 1) N207 H231 A346
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
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5d6j, PDBe:5d6j, PDBj:5d6j
PDBsum5d6j
PubMed26628098
UniProtA0R618|FAA32_MYCS2 Long-chain-fatty-acid--AMP ligase FadD32 (Gene Name=fadD32)

[Back to BioLiP]