Structure of PDB 6bz0 Chain B Binding Site BS01

Receptor Information
>6bz0 Chain B (length=469) Species: 575584 (Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFDLVVIGGGPGGYEAAIRAAQLGFKVACIEKRIHNGKPSLGGTCLNVGC
IPSKALLDSSHRYEDTVHHLADHGITTGEVNFDLAKLLARKDKIVDQLTG
GIDQLLKGNGIEWLKGTGKLLAGKKVEFVPHEGETQILEPKYVILASGSV
PVNIPVAPVDQDIIVDSTGALNFPEVPKRLGVIGAGVIGLELGSVWRRLG
AEVVVFEAMDAFLPMADKALSKEYQKILTKQGLDIRIGAKVSGTEVNGRE
VTVKYTQAGEDKEQTFDKLIVCVGRKAYAEGLLAEDSGIKLTERGLVEVN
DHCATSVEGVYAIGDLVRGPMLAHKAMEEGVMAVERIHGHAAQVNYDTII
SIIYTHPEAAWVGLTEEQAKEKGHEVKTGQFGFAVNGRALAAGEGAGFVK
FVADAKTDRLLGMHVIGPAASDIVHQGMIALEFVSSVEDLQLMTFGHPTF
SEVVHEAALAVDGRAIHAI
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/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/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(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
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)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
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(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
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6bz0 Chain B Residue 501 [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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PDB6bz0 1.83 Angstrom Resolution Crystal Structure of Dihydrolipoyl Dehydrogenase from Acinetobacter baumannii in Complex with FAD.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		I10 G13 P14 G15 I33 E34 K35 R36 T47 C48 G52 C53 K57 T120 G121 S150 G151 S170 I191 R278 Y281 D318 M324 L325 A326 Y357
Binding residue
(residue number reindexed from 1)		I7 G10 P11 G12 I30 E31 K32 R33 T44 C45 G49 C50 K54 T117 G118 S147 G148 S167 I188 R275 Y278 D315 M321 L322 A323 Y354
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C48 C53 S56 V190 E194 H450 E455
Catalytic site (residue number reindexed from 1) C45 C50 S53 V187 E191 H447 E452
Enzyme Commision number 1.8.1.4: dihydrolipoyl dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004148 dihydrolipoyl dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6bz0, PDBe:6bz0, PDBj:6bz0
PDBsum6bz0
PubMed
UniProtD0CDT4

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