Structure of PDB 4b3i Chain B Binding Site BS02

Receptor Information
>4b3i Chain B (length=728) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHHHPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAV
DRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIK
RQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEV
TLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVA
TVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAIL
PSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVT
GQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAY
VSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLAR
ITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTST
LPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDY
TLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQA
GYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIE
LGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFA
EALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGT
GKAAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4b3i Chain C Residue 1414 [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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PDB4b3i Structure of Mycobacterial Beta-Oxidation Trifunctional Enzyme Reveals its Altered Assembly and Putative Substrate Channeling Pathway.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		Q629 P631 L632
Binding residue
(residue number reindexed from 1)		Q637 P639 L640
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G68 E89 R93 G116 E119 P140 E141 G149 S441 H462 E474 S512
Catalytic site (residue number reindexed from 1) G76 E97 R101 G124 E127 P148 E149 G157 S449 H470 E482 S520
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
GO:0004300 enoyl-CoA hydratase activity
GO:0016491 oxidoreductase activity
GO:0016509 long-chain-3-hydroxyacyl-CoA dehydrogenase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016829 lyase activity
GO:0070403 NAD+ binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009056 catabolic process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005829 cytosol
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:4b3i, PDBe:4b3i, PDBj:4b3i
PDBsum4b3i
PubMed23496842
UniProtO53872

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