Structure of PDB 6zy1 Chain B Binding Site BS04

Receptor Information
>6zy1 Chain B (length=696) Species: 391937 (Nitratireductor pacificus pht-3B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QISMRLYSNRDRPNHLGPLALERLARVDDVVAQPARQPEDGFAASEDSLL
GDVEEYARLFTRFLDGPVAPLGDAIPDDPARRAENLKASAYFLDASMVGI
CRLDPDDRAGDCDPSHTHALVFAVQFGREPEAGEAGAEWIRGTNAARTDM
RCAEIAAILSGYVRWMGFPARGHFSGDAQVDLARLAVRAGLARVVDGVLV
APFLRRGFRLGVVTTGYALAADRPLAPEGDLGETAPEVMLGIDGTRPGWE
DAEEEKRPLHMGRYPMETIRRVDEPTTLVVRQEIQRVAKRGDFFKRAEAG
DLGEKAKQEKKRFPMKHPLALGMQPLIQNMVPLQGTREKLAPTGKGGDLS
DPGRNAEAIKALGYYLGADFVGICRAEPWMYYASDEVEGKPIEAYHDYAV
VMLIDQGYETMEGASGDDWISASQSMRAYMRGAEIAGVMAAHCRRMGYSA
RSHSNAHSEVIHNPAILMAGLGEVSRIGDTLLNPFIGPRSKSIVFTTDLP
MSVDRPIDFGLQDFCNQCRKCARECPCNAISFGDKVMFNGYEIWKADVEK
CTKYRVTQMKGSACGRCMKMCPWNREDTVEGRRLAELSIKVPEARAAIIA
MDDALQNGKRNLIKRWWFDLEVIDGVAGAPRMGTNERDLSPDRGANQKLA
MYPPRLQPPPGTTLDAVLPVDRSGGLAEYAAAETPAAARARLKSSA
Ligand information
Ligand IDQSB
InChIInChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKeyXMEQDAIDOBVHEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(O)c(Br)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)O)Br)O
FormulaC7 H5 Br O3
Name3 bromo 4 hydroxybenzoic acid;
3-bromanyl-4-oxidanyl-benzoic acid
ChEMBL
DrugBank
ZINCZINC000002566180
PDB chain6zy1 Chain B Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6zy1 Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		F291 S422 Y426 K488 R552
Binding residue
(residue number reindexed from 1)		F294 S425 Y429 K491 R555
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:6zy1, PDBe:6zy1, PDBj:6zy1
PDBsum6zy1
PubMed32887524
UniProtK2MB66

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