Structure of PDB 4fut Chain A Binding Site BS01

Receptor Information
>4fut Chain A (length=503) Species: 258594 (Rhodopseudomonas palustris CGA009) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNANLFARLFDKLDDPHKLAIETAAGDKISYAELVARAGRVANVLVARGL
QVGDRVAAQTEKSVEALVLYLATVRAGGVYLPLNTAYTLHELDYFITDAE
PKIVVCDPSKRDGIAAIAAKVGATVETLGPDGRGSLTDAAAGASEAFATI
DRGADDLAAILYTSGTTGRSKGAMLSHDNLASNSLTLVDYWRFTPDDVLI
HALPIYHTHGLFVASNVTLFARGSMIFLPKFDPDKILDLMARATVLMGVP
TFYTRLLQSPRLTKETTGHMRLFISGSAPLLADTHREWSAKTGHAVLERY
GMTETNMNTSNPYDGDRVPGAVGPALPGVSARVTDPETGKELPRGDIGMI
EVKGPNVFKGYWRMPEKTKSEFRDDGFFITGDLGKIDERGYVHILGRGKD
LVITGGFNVYPKEIESEIDAMPGVVESAVIGVPHADFGEGVTAVVVRDKG
ATIDEAQVLHGLDGQLAKFKMPKKVIFVDDLPRNTMGAVQKNVLRETYKD
IYK
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 chain4fut Chain A Residue 608 [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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PDB4fut Structure-Guided Expansion of the Substrate Range of Methylmalonyl Coenzyme A Synthetase (MatB) of Rhodopseudomonas palustris.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T163 S164 G165 T166 T167 S277 A278 P279 E298 M302 T303 D382 R397
Binding residue
(residue number reindexed from 1)		T163 S164 G165 T166 T167 S277 A278 P279 E298 M302 T303 D382 R397
Annotation score5
Binding affinityMOAD: Kd=0.31uM
PDBbind-CN: -logKd/Ki=6.51,Kd=0.31uM
Enzymatic activity
Catalytic site (original residue number in PDB) T163 N183 H207 T303 E304 I403 N408 A488
Catalytic site (residue number reindexed from 1) T163 N183 H207 T303 E304 I403 N408 A488
Enzyme Commision number 6.2.1.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
Biological Process
GO:0006631 fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fut, PDBe:4fut, PDBj:4fut
PDBsum4fut
PubMed22773649
UniProtQ6ND88

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