Structure of PDB 1e3d Chain D Binding Site BS01

Receptor Information
>1e3d Chain D (length=537) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRSNYTGPIVVDPLTRIEGHLRIEVEVEGGVIKEARSCATLFRGIETIL
KGRDPRDAQHFTQRTCGVCTYTHALASTRCLEDAINKPIPANATYIRNLV
LGNQFMHDHLVHFYHLHALDFVDVTSALLADPAKAAKLANSISPRKATTE
EFAAVQAKLKTFVASGQLGPFTNAYFLGGHEGYYMDPEANLVCTAHYLQA
LRAQVEVAKGMAVFGAKNPHTQFTVAGGVTCYEALTPERIKQFRELYVKA
RAFIEEVYIPDLLLVASYYKDWGKIGGTNNFMAFGEFPAPGGERDLNSRW
YKPGVIYDRKVGSVQPFDPSKIEEHVRHSWYEGKARAPFEGETNPHFTFM
GDTDKYSWNKAPRYDGHAVETGPLAQMLVAYGHNHKTIKPTIDAVLGKLN
LGPEALFSTLGRTAARGIQTLVIAQQMENWLNEYENNIVKDKQIVEDYAV
PTSARGVGFADVSRGGLSHWMTIEDGKIDNFQLVVPTTWNLGPRDDKGVP
SAAEAALVGTPVADPKRPVEILRTIHSFDPCIACSTH
Ligand information
Ligand IDFSX
InChIInChI=1S/4Fe.H2O.2O.3S/h;;;;1H2;;;;;/q;;;+1;;;;;;/p-1
InChIKeyBIOGFUMNBIDAOG-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.385O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2
OpenEye OEToolkits 2.0.7[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5
FormulaFe4 O3 S3
NameBIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II);
FE4-S3-O3 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1e3d Chain C Residue 269 [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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PDB1e3d [Nife] Hydrogenase from Desulfovibrio Desulfuricans Atcc 27774: Gene Sequencing, Three-Dimensional Structure Determination and Refinement at 1.8 A and Modelling Studies of its Interaction with the Tetrahaem Cytochrome C3.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R69 H225
Binding residue
(residue number reindexed from 1)		R64 H220
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E24 C71 C74 H78 R469 T492 C536 C539
Catalytic site (residue number reindexed from 1) E19 C66 C69 H73 R464 T487 C531 C534
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1e3d, PDBe:1e3d, PDBj:1e3d
PDBsum1e3d
PubMed11191224
UniProtQ9L868

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