Structure of PDB 4xvx Chain A Binding Site BS01

Receptor Information
>4xvx Chain A (length=371) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLDDFRGLLAKAFDERVVAWTAEAEAQERFPRQLIEHLGVCGVFDAKWA
TDARPDVGKLVELAFALGQLASAGIGVGVSLHDSAIAILRRFGKSDYLRD
ICDQAIRGAAVLCIGASEESGGSDLQIVETEIRSRDGGFEVRGVKKFVSL
SPIADHIMVVARSVDHGNVAVVAVPAAQVSVQTPYRKVGAGPLDTAAVCI
DTWVPADALVARAGTGLAAISWGLAHERMSIAGQIAASCQRAIGITLARM
MSRRQFGQTLFEHQALRLRMADLQARVDLLRYALHGIAEQGRLELRTAAA
VKVTAARLGEEVISECMHIFGGAGYLVDETTLGKWWRDMKLARVGGGTDE
VLWELVAAGMTPDHDGYAAVV
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain4xvx Chain A Residue 402 [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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PDB4xvx A covalent adduct of MbtN, an acyl-ACP dehydrogenase from Mycobacterium tuberculosis, reveals an unusual acyl-binding pocket.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A120 S121 G126 S127 F151 S153 T358 E360
Binding residue
(residue number reindexed from 1)		A116 S117 G122 S123 F147 S149 T348 E350
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A120 S121 E237 G356 A368
Catalytic site (residue number reindexed from 1) A116 S117 E227 G346 A358
Enzyme Commision number 1.3.99.-
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0019540 catechol-containing siderophore biosynthetic process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xvx, PDBe:4xvx, PDBj:4xvx
PDBsum4xvx
PubMed25849397
UniProtP9WQF9|MBTN_MYCTU Acyl-[acyl-carrier-protein] dehydrogenase MbtN (Gene Name=mbtN)

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