Structure of PDB 1ovm Chain A Binding Site BS02

Receptor Information
>1ovm Chain A (length=535) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANE
LNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGA
PGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRV
LTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAA
ENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDE
RQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPA
QTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAPDGSLTQENFW
RTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAA
AFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYT
VERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEK
VAHHERLSLIEVMLPKADIPPLLGALTKALEACNN
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 chain1ovm Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ovm Crystal structure of thiamindiphosphate-dependent indolepyruvate decarboxylase from Enterobacter cloacae, an enzyme involved in the biosynthesis of the plant hormone indole-3-acetic acid
Resolution2.65 Å
Binding residue
(original residue number in PDB)		T385 G408 S409 I410 G434 G436 A437 N462 G464 Y465 T466 V467 E468
Binding residue
(residue number reindexed from 1)		T369 G392 S393 I394 G418 G420 A421 N446 G448 Y449 T450 V451 E452
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G28 D29 Y30 N31 E52 T74 H115 H116 L118 G119 A169 S264 L291 Q383 G408 I410 D435 N462 G464 V467 E468 I471 K532
Catalytic site (residue number reindexed from 1) G26 D27 Y28 N29 E50 T72 H113 H114 L116 G117 A167 S262 L289 Q367 G392 I394 D419 N446 G448 V451 E452 I455 K516
Enzyme Commision number 4.1.1.74: indolepyruvate decarboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004737 pyruvate decarboxylase activity
GO:0016831 carboxy-lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0047434 indolepyruvate decarboxylase activity
Biological Process
GO:0000949 aromatic amino acid family catabolic process to alcohol via Ehrlich pathway
GO:0009851 auxin biosynthetic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ovm, PDBe:1ovm, PDBj:1ovm
PDBsum1ovm
PubMed12752451
UniProtP23234|DCIP_ENTCL Indole-3-pyruvate decarboxylase (Gene Name=ipdC)

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