Structure of PDB 4c5o Chain F Binding Site BS01

Receptor Information
>4c5o Chain F (length=330) Species: 40324 (Stenotrophomonas maltophilia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSVDVVVIGGGQSGLSAGYFLRRSGLSYVILDAEASPGGAWQHAWHSLH
LFSPAGWSSIPGWPMPASQGPYPARAEVLAYLAQYEQKYALPVLRPIRVQ
RVSHFGERLRVVARDGRQWLARAVISATGTWGEAYTPEYQGLESFAGIQL
HSAHYSTPAPFAGMRVAIIGGGNSGAQILAEVSTVAETTWITRTEPAFLA
DDVDGRVLFERDIVMVPPVLDARARGVLAAVPPPARFSPTGMQWADGTER
AFDAVIWCTGFRPALSHLKGLDLVTPQGQVEVDGSGLRALAVPSVWLLGY
GDWNGMASATLIGVTRYAREAVRQVTAYCA
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 chain4c5o Chain F Residue 1353 [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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PDB4c5o Mutations of an Nad(P)H-Dependent Flavoprotein Monooxygenase that Influence Cofactor Promiscuity and Enantioselectivity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G12 Q13 S14 D33 A34 E35 G40 A41 W42 W46 L49 L51 F52 R98 V99 T128 G129 A331 T332
Binding residue
(residue number reindexed from 1)		G12 Q13 S14 D33 A34 E35 G40 A41 W42 W46 L49 L51 F52 R98 V99 T128 G129 A309 T310
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.8: flavin-containing monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:4c5o, PDBe:4c5o, PDBj:4c5o
PDBsum4c5o
PubMed24251114
UniProtB2FRL2

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