Structure of PDB 4aos Chain A Binding Site BS01

Receptor Information
>4aos Chain A (length=523) Species: 1829 (Rhodococcus rhodochrous) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSYDVVVVGAGIAGLYAIHRFRSQGLTVRAFEAASGVGGVWYWNRYPGAR
CDVESIDYSYSFSPELEQEWNWSEKYATQPEILAYLEHVADRFDLRRDIR
FDTRVTSAVLDEEGLRWTVRTDRGDEVSARFLVVAAGPLSNANTPAFDGL
DRFTGDIVHTARWPHDGVDFTGKRVGVIGTGSSGIQSIPIIAEQAEQLFV
FQRSANYSIPAGNVPLDDATRAEQKANYAERRRLSRESGGGSPHRPHPKS
ALEVSEEERRAVYEERWKLGGVLFSKAFPDQLTDPAANDTARAFWEEKIR
AVVDDPAVAELLTPKDHAIGAKRIVTDSGYYETYNRDNVELVDLRSTPIV
GMDETGIVTTGAHYDLDMIVLATGFDAMTGSLDKLEIVGRGGRTLKETWA
AGPRTYLGLGIDGFPNFFNLTGPGSPSVLANMVLHSELHVDWVADAIAYL
DARGAAGIEGTPEAVADWVEECRNRAEASLLNSANSWYLGRVFMPFLGGF
GVYREIITEVAESGYKGFAILEG
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 chain4aos Chain A Residue 1001 [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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PDB4aos Exploring the Structural Basis of Substrate Preferences in Baeyer-Villiger Monooxygenases: Insight from Steroid Monooxygenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V27 G28 G30 A32 E51 A52 G58 V59 W60 R69 C70 D71 V72 Y77 R123 V124 A155 G156 L158 M451
Binding residue
(residue number reindexed from 1)		V8 G9 G11 A13 E32 A33 G39 V40 W41 R50 C51 D52 V53 Y58 R104 V105 A136 G137 L139 M432
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.54: ketosteroid monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase 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:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:4aos, PDBe:4aos, PDBj:4aos
PDBsum4aos
PubMed22605340
UniProtO50641

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