Structure of PDB 5hxw Chain D Binding Site BS01

Receptor Information
>5hxw Chain D (length=430) Species: 585 (Proteus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVEGTEGALPKQADVVVVGAGILGIMTAINLVERGLSVVIVEKGNIAGE
QSSRFYGQAISYKMPDETFLLHHLGKHRWREMNAKVGIDTTYRTQGRVEV
PLDEEDLVNVRKWIDERSKNVGSDIPFKTRIIEGAELNQRLRGATTDWKI
AGFEEDSGSFDPEVATFVMAEYAKKMGVRIYTQCAARGLETQAGVISDVV
TEKGAIKTSQVVVAGGVWSRLFMQNLNVDVPTLPAYQSQQLISGSPTAPG
GNVALPGGIFFREQADGTYATSPRVIVAPVVKESFTYGYKYLPLLALPDF
PVHISLNEQLINSFMQSTHWNLDEVSPFEQFRNMTALPDLPELNASLEKL
KAEFPAFKESKLIDQWSGAMAIAPDENPIISEVKEYPGLVINTATGWGMT
ESPVSAELTADLLLGKKPVLDPKPFSLYRF
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 chain5hxw Chain D Residue 501 [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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PDB5hxw Crystal structure of a membrane-bound l-amino acid deaminase from Proteus vulgaris
Resolution2.63 Å
Binding residue
(original residue number in PDB)		V60 G61 G63 I64 L65 E84 K85 E91 Q92 S93 F96 Y97 G98 Q99 A227 G256 G257 W259 Q280 F369 G409 M411 T436 G437 W438 G439 M440 T441
Binding residue
(residue number reindexed from 1)		V19 G20 G22 I23 L24 E43 K44 E50 Q51 S52 F55 Y56 G57 Q58 A186 G215 G216 W218 Q239 F328 G368 M370 T395 G396 W397 G398 M399 T400
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F96 Q99 A100 Q278 V322 F326
Catalytic site (residue number reindexed from 1) F55 Q58 A59 Q237 V281 F285
Enzyme Commision number 1.4.3.2: L-amino-acid oxidase.
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:5hxw, PDBe:5hxw, PDBj:5hxw
PDBsum5hxw
PubMed27422658
UniProtQ9LCB2

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