Structure of PDB 2iht Chain B Binding Site BS03

Receptor Information
>2iht Chain B (length=561) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPTAAHALLSRLRDHGVGKVFGVVGREAASILFDEVEGIDFVLTRHEFTA
GVAADVLARITGRPQACWATLGPGMTNLSTGIATSVLDRSPVIALAAQSE
SHDIFPNDTHQCLDSVAIVAPMSKYAVELQRPHEITDLVDSAVNAAMTEP
VGPSFISLPVDLLGSSEGIDTPNPPANTPAKPVGVVADGWQKAADQAAAL
LAEAKHPVLVVGAAAIRSGAVPAIRALAERLNIPVITTYIAKGVLPVGHE
LNYGAVTGYMDGILNFPALQTMFAPVDLVLTVGYDYAEDLRPSMWQKGIE
KKTVRISPTVNPIPRVYRPDVDVVTDVLAFVEHFETATASFGAKQRHDIE
PLRARIAEFLADPETYEDGMRVHQVIDSMNTVMEEAAEPGEGTIVSDIGF
FRHYGVLFARADQPFGFLTSAGCSSFGYGIPAAIGAQMARPDQPTFLIAG
DGGFHSNSSDLETIARLNLPIVTVVVNNDTNGLIELYQNIGHHRSHDPAV
KFGGVDFVALAEANGVDATRATNREELLAALRKGAELGRPFLIEVPVNYD
FQPGGFGALSI
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain2iht Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iht Structural and mechanistic studies on N(2)-(2-carboxyethyl)arginine synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I410 G411 F412 F413 F438 G462 D463 G464 G465 T492 N493 G494 L495 Y561
Binding residue
(residue number reindexed from 1)		I398 G399 F400 F401 F426 G450 D451 G452 G453 T480 N481 G482 L483 Y549
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V33 G35 R36 E37 A38 E57 T80 H120 Q121 C122 V170 I275 L302 I410 S436 F438 D463 N490 T492 N493 L495 I496 Y499 Y561
Catalytic site (residue number reindexed from 1) V23 G25 R26 E27 A28 E47 T70 H110 Q111 C112 V160 I263 L290 I398 S424 F426 D451 N478 T480 N481 L483 I484 Y487 Y549
Enzyme Commision number 2.5.1.66: N(2)-(2-carboxyethyl)arginine synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0033848 N2-(2-carboxyethyl)arginine synthase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2iht, PDBe:2iht, PDBj:2iht
PDBsum2iht
PubMed19477162
UniProtQ9LCV9|CEAS_STRCL N(2)-(2-carboxyethyl)arginine synthase (Gene Name=ceaS)

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