Structure of PDB 3vca Chain A Binding Site BS03

Receptor Information
>3vca Chain A (length=397) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSIHQRLDRRLSGFSLEQPFYTSPEVYALDLQHIFYKQWLYAVPVCQLAK
AGSYTTLRVGAYEVVIVRSRDGEVRAFHNSCRHRGSLICKARQGQVAKLV
CPYHQWTYELDGKLIWANDMGPDFDASKYGLKPVNLRNLDGLIYICLSDT
PPDFQTFAQLARPYLEVHDLKDAKVAFTSTIIEKGNWKLVWENNRECYHC
SSNHPALCRSFPLDPEVAGVGVSKKLQAHFDRCEAAGTPAQFVLAGDGQY
RLARMPLQEKALSYTMDGKAAVSRHLGRVAPPDAGTLLMFHYPSTWNHFL
PDHSLTFRVMPISPTETEVTTTWLVHKDAVEGVDYDLKRLTEVWIATNDE
DREIVETNQQGILSPAYVPGPYSPGQESGVMQFVDWYAASLERALAP
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain3vca Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vca Quaternary Ammonium Oxidative Demethylation: X-ray Crystallographic, Resonance Raman, and UV-Visible Spectroscopic Analysis of a Rieske-Type Demethylase.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		T61 E68 L92 K95 R97
Binding residue
(residue number reindexed from 1)		T56 E63 L87 K90 R92
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H109 E201 H204 H209 N357
Catalytic site (residue number reindexed from 1) H104 E196 H199 H204 N348
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0044237 cellular metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3vca, PDBe:3vca, PDBj:3vca
PDBsum3vca
PubMed22224443
UniProtQ92ZP9

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