Structure of PDB 1p5b Chain A Binding Site BS01

Receptor Information
>1p5b Chain A (length=353) Species: 303,3562 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLFNVEDYRKLAQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKR
LVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGI
PFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTL
VLTTDVAVNGYRERDLHNRFKIPPFLTLKNFEGIDLGKMDKANLEMQAAL
MSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILS
NHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEA
VLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYL
QNE
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain1p5b Chain A Residue 490 [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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PDB1p5b High resolution structures of an oxidized and reduced flavoprotein. The water switch in a soluble form of (S)-mandelate dehydrogenase
Resolution1.35 Å
Binding residue
(original residue number in PDB)		Y26 P79 T80 G81 S108 Q129 Y131 T156 K231 H255 G256 R258 D284 S285 G286 R288 G307 R308
Binding residue
(residue number reindexed from 1)		Y23 P76 T77 G78 S105 Q126 Y128 T153 K228 H252 G253 R255 D281 S282 G283 R285 G304 R305
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S108 Y131 T156 D158 K231 H255
Catalytic site (residue number reindexed from 1) S105 Y128 T153 D155 K228 H252
Enzyme Commision number 1.1.3.15: (S)-2-hydroxy-acid oxidase.
1.1.99.31: (S)-mandelate dehydrogenase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1p5b, PDBe:1p5b, PDBj:1p5b
PDBsum1p5b
PubMed14604988
UniProtP05414|GOX_SPIOL Glycolate oxidase;
P20932|MDLB_PSEPU (S)-mandelate dehydrogenase (Gene Name=mdlB)

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