Structure of PDB 5h75 Chain D Binding Site BS01

Receptor Information
>5h75 Chain D (length=225) Species: 1280,69002 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGGSMSISILKDKKLLIGICGSISSVGISSYLLYFKSFFKEIRVVMTKTA
EDLIPAHTVSYFCDHVYSEHHVEIGRWADIYCIIPATANILGQTANGVAM
NLVATTVLAHPHNTIFFPNMNDLMWNKTVVSRNIEQLRKDGHIVIEPVEI
MAFEIATGTRKPNRGLITPDKALLAIEQGFAFYEILHLPNLNEEQRNAFI
QSLKDDPSQSANLLAEAKKLNDAQA
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 chain5h75 Chain D Residue 301 [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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PDB5h75 Construction of novel repeat proteins with rigid and predictable structures using a shared helix method.
Resolution2.738 Å
Binding residue
(original residue number in PDB)		G17 S18 T43 T45 T91 A92 N93 M104 N105 N123 M124
Binding residue
(residue number reindexed from 1)		G21 S22 T47 T49 T87 A88 N89 M100 N101 N119 M120
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H75 T161
Catalytic site (residue number reindexed from 1) H71 T157
Enzyme Commision number 4.1.1.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016829 lyase activity
GO:0019865 immunoglobulin binding
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0017000 antibiotic biosynthetic process
Cellular Component
GO:0005575 cellular_component
GO:0071513 phosphopantothenoylcysteine decarboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5h75, PDBe:5h75, PDBj:5h75
PDBsum5h75
PubMed28572639
UniProtP38507|SPA_STAAU Immunoglobulin G-binding protein A (Gene Name=spa);
Q9RC23|MRSD_BACSY Mersacidin decarboxylase (Gene Name=mrsD)

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