Structure of PDB 2ipi Chain C Binding Site BS01

Receptor Information
>2ipi Chain C (length=492) Species: 33899 (Streptomyces galilaeus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALVKVDRVDRRYQDLVTRGFNGRFRGRPDVVYVVHTADQVVDAVNQAMAA
GQRIAVRSGGHCFEGFVDDPAVRAVIDMSQMRQVFYDSGKRAFAVEPGAT
LGETYRALYLDWGVTIPAGVCPQVGVGGHVLGGGYGPLSRRDGVVADHLY
AVEVVVVDASGRARKVVATSAADDPNRELWWAHTGGGGGNFGIVTRYWFR
TPGATGTDPSQLLPKAPTSTLRHIVTWDWSALTEEAFTRIIDNHGAWHQS
NSAAGTPYASMHSVFYLNSRAAGQILLDIQIDGGLDGAEALLNDFVAAVN
EGTGVEPAVQRSTEPWLRATLANKFDTGGFDRTKSKGAYLRKPWTAAQAA
TLYRHLSADSQVWGEVSLYSYGGKVNSVPETATATAQRDSIIKVWMSATW
MDPAHDDANLAWIREIYREIFATTGGVPVPDDRTEGTFINYPDVDLVDER
WNTSGVPWYTLYYKGNYPRLQKVKARWDPRDVFRHALSVRPP
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 chain2ipi Chain C Residue 801 [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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PDB2ipi Structure determination by multiwavelength anomalous diffraction of aclacinomycin oxidoreductase: indications of multidomain pseudomerohedral twinning.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F29 V65 S67 G68 G69 H70 C71 F72 C130 V133 G134 G137 H138 L140 Y144 G197 V203 F447 N449
Binding residue
(residue number reindexed from 1)		F20 V56 S58 G59 G60 H61 C62 F63 C121 V124 G125 G128 H129 L131 Y135 G188 V194 F438 N440
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.45: aclacinomycin-N oxidase.
1.3.3.14: aclacinomycin-A oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2ipi, PDBe:2ipi, PDBj:2ipi
PDBsum2ipi
PubMed17242508
UniProtQ0PCD7|AKNOX_STRGJ Aclacinomycin-N/aclacinomycin-A oxidase (Gene Name=aknOx)

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