Structure of PDB 3ad7 Chain B Binding Site BS01

Receptor Information
>3ad7 Chain B (length=404) Species: 31944 (Corynebacterium sp. U-96) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLLPEHPEFLWNNPEPKKSYDVVIVGGGGHGLATAYYLAKNHGITNVAV
LEKGWLAGGNMARNTTIIRSNYLWDESAGIYEKSLKLWEELPEELEYDFL
FSQRGVLNLAHTLGDVRESIRRVEANKFNGVDAEWLTPEQVKEVCPIINT
GDNIRYPVMGATYQPRAGIAKHDHVAWAFARKANEMGVDIIQNCEVTGFL
KDGEKVTGVKTTRGTILAGKVALAGAGHSSVLAELAGFELPIQSHPLQAL
VSELFEPVHPTVVMSNHIHVYVSQAHKGELVMGAGIDSYNGYGQRGAFHV
IEEQMAAAVELFPIFARAHVLRTWGGIVDTTMDASPIISKTPIQNLYVNC
GWGTGGFKGTPGAGYTLAHTIAHDEPHKLNAPFALERFETGHLIDEHGAA
AVAH
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 chain3ad7 Chain B Residue 405 [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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PDB3ad7 Channeling and conformational changes in the heterotetrameric sarcosine oxidase from Corynebacterium sp. U-96.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V26 G27 G29 G30 H31 E52 K53 G59 N60 M61 R63 N64 T65 I67 V196 G225 A226 H228 L247 G353 T354 G355 G356 F357 K358
Binding residue
(residue number reindexed from 1)		V26 G27 G29 G30 H31 E52 K53 G59 N60 M61 R63 N64 T65 I67 V196 G225 A226 H228 L247 G353 T354 G355 G356 F357 K358
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A62 T65 T66 G326 K358
Catalytic site (residue number reindexed from 1) A62 T65 T66 G326 K358
Enzyme Commision number 1.5.3.24: sarcosine oxidase (5,10-methylenetetrahydrofolate-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0046653 tetrahydrofolate metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ad7, PDBe:3ad7, PDBj:3ad7
PDBsum3ad7
PubMed20675294
UniProtQ50LF2|TSOXB_CORS9 Sarcosine oxidase subunit beta (Gene Name=soxB)

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