Structure of PDB 4a0r Chain B Binding Site BS04

Receptor Information
>4a0r Chain B (length=748) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQ
TGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGMCSLN
FRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKC
LKEEMDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGIS
GTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPK
DPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPF
TQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDP
TFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVY
FSDNGSTAIEIALKMAFRKFCVDHNFIVVKVIALRGSYHGDTLGAMEAQA
PSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSTFTSRDEIF
DKSRDASTLARIYSAYLSKHLQAHVGALIIEPVIHGAGGMHMVDPLFQRV
LVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGM
VPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKD
PETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKALY
AKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGE
Ligand information
Ligand IDDTB
InChIInChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKeyAUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC(=O)N1)CCCCCC(=O)O
OpenEye OEToolkits 1.7.6C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O
CACTVS 3.385C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
ACDLabs 12.01C1(=O)NC(C(N1)C)CCCCCC(=O)O
CACTVS 3.385C[CH]1NC(=O)N[CH]1CCCCCC(O)=O
FormulaC10 H18 N2 O3
Name6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID;
D-DESTHIOBIOTIN
ChEMBLCHEMBL1232381
DrugBankDB03775
ZINCZINC000094437777
PDB chain4a0r Chain B Residue 1808 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a0r Biochemical and Structural Characterization of the Arabidopsis Bifunctional Enzyme Dethiobiotin Synthetase-Diaminopelargonic Acid Aminotransferase: Evidence for Substrate Channeling in Biotin Synthesis.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		T24 Q58 T59 S195
Binding residue
(residue number reindexed from 1)		T16 Q50 T51 S169
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F326 Y473 D615 K644
Catalytic site (residue number reindexed from 1) F300 Y438 D565 K594
Enzyme Commision number 2.6.1.62: adenosylmethionine--8-amino-7-oxononanoate transaminase.
6.3.3.3: dethiobiotin synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004015 adenosylmethionine-8-amino-7-oxononanoate transaminase activity
GO:0004141 dethiobiotin synthase activity
GO:0005524 ATP binding
GO:0008483 transaminase activity
GO:0016874 ligase activity
GO:0030170 pyridoxal phosphate binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0009102 biotin biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a0r, PDBe:4a0r, PDBj:4a0r
PDBsum4a0r
PubMed22547782
UniProtB0F481|BIODA_ARATH Bifunctional dethiobiotin synthetase/7,8-diamino-pelargonic acid aminotransferase, mitochondrial (Gene Name=BIO3-BIO1)

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