Structure of PDB 4ras Chain C Binding Site BS01

Receptor Information
>4ras Chain C (length=692) Species: 391937 (Nitratireductor pacificus pht-3B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLYSNRDRPNHLGPLALERLARVDDVVAQPARQPEDGFAASEDSLLGDV
EEYARLFTRFLDGPVAPLGDAIPDDPARRAENLKASAYFLDASMVGICRL
DPDDCDPSHTHALVFAVQFGREPEAGEAGAEWIRGTNAARTDMRCAEIAA
ILSGYVRWMGFPARGHFSGDAQVDLARLAVRAGLARVVDGVLVAPFLRRG
FRLGVVTTGYALAADRPLAPEGDLGETAPEVMLGIDGTRPGWEDAEEEKR
PLHMGRYPMETIRRVDEPTTLVVRQEIQRVAKRGDFFKRAEAGDLGEKAK
QEKKRFPMKHPLALGMQPLIQNMVPLQGTREKLAPTGKGGDLSDPGRNAE
AIKALGYYLGADFVGICRAEPWMYYASDEVEGKPIEAYHDYAVVMLIDQG
YETMEGASGDDWISASQSMRAYMRGAEIAGVMAAHCRRMGYSARSHSNAH
SEVIHNPAILMAGLGEVSRIGDTLLNPFIGPRSKSIVFTTDLPMSVDRPI
DFGLQDFCNQCRKCARECPCNAISFGDKVMFNGYEIWKADVEKCTKYRVT
QMKGSACGRCMKMCPWNREDTVEGRRLAELSIKVPEARAAIIAMDDALQN
GKRNLIKRWWFDLEVIDGVAGAPRMGTNERDLSPDRGDKIGANQKLAMYP
PRLQPPPGTTLDAVLPVDRSGGLAEYAAAETPAAARARLKSS
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4ras Chain C Residue 801 [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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PDB4ras Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R473 I474 L479 F511 C512 C515 C518 C568 P569
Binding residue
(residue number reindexed from 1)		R469 I470 L475 F507 C508 C511 C514 C564 P565
Annotation score4
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:4ras, PDBe:4ras, PDBj:4ras
PDBsum4ras
PubMed25327251
UniProtK2MB66

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