Structure of PDB 1wql Chain A Binding Site BS02

Receptor Information
>1wql Chain A (length=436) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWSDEEIKALVDEEKGLLDPRIFSDQDLYEIELERVFARSWLLLGHEGHI
PKAGDYLTTYMGEDPVIVVRQKDRSIKVFLNQCRHRGMRIERSDFGNAKS
FTCTYHGWAYDTAGNLVNVPYEKEAFCDCGFDKADWGPLQARVDTYKGLI
FANWDTEAPDLKTYLSDATPYMDVMLDRTEAVTQVITGMQKTVIPCNWKF
AAEQFCSDMYHAGTMAHLSGVLSSLPPEMDLSQVKLPSSGNQFRAKWGGH
GTGWFNDDFALLQAIMGPKVVDYWTKGPAAERAKERLGKVLPADRMVAQH
MTIFPTCSFLPGINTVRTWHPRGPNEIEVWSFIVVDADAPEDIKEEYRRK
NIFTFNQGGTYEQDDGENWVEVQRGLRGYKARSRPLCAQMGAGVPNKNNP
EFPGKTSYVYSEEAARGFYHHWSRMMSEPSWDTLKS
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1wql Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wql Crystal Structure of the Terminal Oxygenase Component of Cumene Dioxygenase from Pseudomonas fluorescens IP01
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C101 H103 R104 C121 Y123 H124 W126
Binding residue
(residue number reindexed from 1)		C83 H85 R86 C103 Y105 H106 W108
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H124 D231 H234 H240 D388
Catalytic site (residue number reindexed from 1) H106 D208 H211 H217 D365
Enzyme Commision number 1.14.12.-
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:0009056 catabolic process
GO:0044237 cellular metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1wql, PDBe:1wql, PDBj:1wql
PDBsum1wql
PubMed15774891
UniProtQ51743

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