Structure of PDB 3ihg Chain B Binding Site BS01

Receptor Information
>3ihg Chain B (length=535) Species: 1924 (Streptomyces purpurascens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNDHEVDVLVVGAGLGGLSTAMFLARQGVRVLVVERRPGLSPYPRAAGQN
PRTMELLRIGGVADEVVRADDIRGTQGDFVIRLAESVRGEILRTVSESFD
DMVAATEPCTPAGWAMLSQDKLEPILLAQARKHGGAIRFGTRLLSFRQHD
DDAGAGVTARLAGPDGEYDLRAGYLVGADGNRSLVRESLGIGRYGHGTLT
HMVGVIFDADLSGIMEPGTTGWYYLHHPEFKGTFGPTDRPDRHTLFVEYD
PDEGERPEDFTPQRCVELIGLALDAPEVKPELVDIQGWEMAARIAERWRE
GRVFLAGDAAKVTPPTGGMSGNAAVADGFDLAWKLAAVLQGQAGAGLLDT
YEDERKVAAELVVAEALAIYAQRMAPHMAEVWDKSVGYPETLLGFRYRSS
AVLATDDDPARVENPLTPSGRPGFRGPHVLVSRHGERLSTVDLFGDGWTL
LAGELGADWVAAAEAVSAELGVPVRAYRVGAGLTDPESAVSERYGIGKAG
ASLVRPDGIVAWRTDEAAADAAQTLEGVLRRVLDR
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 chain3ihg Chain B Residue 536 [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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PDB3ihg Structural basis for substrate recognition and specificity in aklavinone-11-hydroxylase from rhodomycin biosynthesis.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		G12 G14 E35 R36 R45 A46 Q119 D179 G180 W288 G307 D308
Binding residue
(residue number reindexed from 1)		G12 G14 E35 R36 R45 A46 Q119 D179 G180 W288 G307 D308
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) A47 F234 F246 P315
Catalytic site (residue number reindexed from 1) A47 F234 F246 P315
Enzyme Commision number 1.14.13.180: aklavinone 12-hydroxylase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding
Biological Process
GO:0006744 ubiquinone biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:1901771 daunorubicin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ihg, PDBe:3ihg, PDBj:3ihg
PDBsum3ihg
PubMed19744497
UniProtQ54530|DNRF_STREF Aklavinone 12-hydroxylase RdmE (Gene Name=rdmE)

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