Structure of PDB 5hxw Chain B Binding Site BS01

Receptor Information
>5hxw Chain B (length=432) Species: 585 (Proteus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHGFVEGTEGALPKQADVVVVGAGILGIMTAINLVERGLSVVIVEKGNIA
GEQSSRFYGQAISYKMPDETFLLHHLGKHRWREMNAKVGIDTTYRTQGRV
EVPLDEEDLVNVRKWIDERSKNVGSDIPFKTRIIEGAELNQRLRGATTDW
KIAGFEEDSGSFDPEVATFVMAEYAKKMGVRIYTQCAARGLETQAGVISD
VVTEKGAIKTSQVVVAGGVWSRLFMQNLNVDVPTLPAYQSQQLISGSPTA
PGGNVALPGGIFFREQADGTYATSPRVIVAPVVKESFTYGYKYLPLLALP
DFPVHISLNEQLINSFMQSTHWNLDEVSPFEQFRNMTALPDLPELNASLE
KLKAEFPAFKESKLIDQWSGAMAIAPDENPIISEVKEYPGLVINTATGWG
MTESPVSAELTADLLLGKKPVLDPKPFSLYRF
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 B 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 V83 E84 K85 E91 Q92 S93 F96 Y97 G98 Q99 A226 A227 G256 G257 W259 Q278 Q280 F369 G409 M411 T436 G437 W438 G439 M440 T441
Binding residue
(residue number reindexed from 1)		V21 G22 G24 I25 L26 V44 E45 K46 E52 Q53 S54 F57 Y58 G59 Q60 A187 A188 G217 G218 W220 Q239 Q241 F330 G370 M372 T397 G398 W399 G400 M401 T402
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F96 Q99 A100 Q278 V322 F326
Catalytic site (residue number reindexed from 1) F57 Q60 A61 Q239 V283 F287
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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