Structure of PDB 6pxs Chain D Binding Site BS01

Receptor Information
>6pxs Chain D (length=369) Species: 266779 (Chelativorans sp. BNC1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVLIIGAGILGASAAYHLARLGAQVEIIDQNHPGKATLAGAGVVCPWATE
ADDPDWYLLYARGARYYGTLIEELRGQGETELGYSRVGALVLAEDRARLD
TIEGRISRRIKDAPEAGTVRRLGAGEAKRLFPPLRDDLEAIHIPGGARVD
GRLLAASMLRVAISSGATLRNDYVSLRLNDGRAECLGSDGRPIPADEIIV
TAGAWAAQILALLGLRHPVVPQKGQIIHLHLPGVATSGWPVVLPMNSYYM
LAFDDSRVVVGATREDGSGFDYRVTARGQLEVLQAGLGIAPGLADATHIE
TRVGFRPAGSAMRPILGRVPQIAGLTIGNGLGASGLTVGPFAGHLLAGVV
MGEPAEVPLERYSPTGPEA
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 chain6pxs Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pxs Structural and biochemical characterization of iminodiacetate oxidase from Chelativorans sp. BNC1.
Resolution2.836 Å
Binding residue
(original residue number in PDB)		G7 G9 I10 L11 D30 Q31 N32 H33 K36 A37 T38 G41 A42 G43 Y174 V175 A203 W206 G225 Y250 G305 R307 P308 L332 G333 A334 S335 G336 L337 T338
Binding residue
(residue number reindexed from 1)		G6 G8 I9 L10 D29 Q30 N31 H32 K35 A36 T37 G40 A41 G42 Y173 V174 A202 W205 G224 Y249 G304 R306 P307 L331 G332 A333 S334 G335 L336 T337
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6pxs, PDBe:6pxs, PDBj:6pxs
PDBsum6pxs
PubMed31580513
UniProtQ11HA4

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