Structure of PDB 6bz0 Chain D Binding Site BS01

Receptor Information
>6bz0 Chain D (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]
QQFDLVVIGGGPGGYEAAIRAAQLGFKVACIEKRIHNGKPSLGGTCLNVG
CIPSKALLDSSHRYEDTVHHLADHGITTGEVNFDLAKLLARKDKIVDQLT
GGIDQLLKGNGIEWLKGTGKLLAGKKVEFVPHEGETQILEPKYVILASGS
VPVNIPVAPVDQDIIVDSTGALNFPEVPKRLGVIGAGVIGLELGSVWRRL
GAEVVVFEAMDAFLPMADKALSKEYQKILTKQGLDIRIGAKVSGTEVNGR
EVTVKYTQAGEDKEQTFDKLIVCVGRKAYAEGLLAEDSGIKLTERGLVEV
NDHCATSVEGVYAIGDLVRGPMLAHKAMEEGVMAVERIHGHAAQVNYDTI
ISIIYTHPEAAWVGLTEEQAKEKGHEVKTGQFGFAVNGRALAAGEGAGFV
KFVADAKTDRLLGMHVIGPAASDIVHQGMIALEFVSSVEDLQLMTFGHPT
FSEVVHEAALAVDGRAIHA
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 D 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 E34 K35 R36 T47 C48 G52 C53 K57 G121 S150 G151 S170 I191 R278 Y281 D318 M324 L325 A326 A329 Y357
Binding residue
(residue number reindexed from 1)		I8 G11 P12 G13 E32 K33 R34 T45 C46 G50 C51 K55 G119 S148 G149 S168 I189 R276 Y279 D316 M322 L323 A324 A327 Y355
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) C46 C51 S54 V188 E192 H448 E453
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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