Structure of PDB 3myr Chain B Binding Site BS01

Receptor Information
>3myr Chain B (length=559) Species: 1049 (Allochromatium vinosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERIVVDPITRIEGHLRIEAQMDGATIAQAYSSGTMVRGIETILKGRDPRD
AWAFVQRICGVCTLVHGIASVRAVEDALRIELPLNAQLIRNLMIGAQYIH
DHVMHFYHLHALDWVDVVSALSADPRATSELAQSISAWPKSSPGYFADTQ
KRIKTFVESGQLGIFANGYWGHPAYRLPPEANLMAVAHYLEALAWQRDTA
KFHAIFGGKNPHPNFVVGGVPSPIDLDSDSALNAKRLAEVRNLIQSMRTF
VDQVYVPDTLAIAGFYKDWGERGEGLGNFLCYGDLPTGASLDPATFLFPR
GAILDRDLSTIHEVDLEATGEIQEFVNHSWYEYSVGNDRGLHPYEGQTNL
EYDRRGGVAPPYKQLDVSDGYSWLKAPRWKGRSVEVGPLARVLMLYATGH
DQARELVDSTLSRLDLPVDALYSTLGRTAARALESKILVDAMQGWYDGLI
ANVKSGDTKTFNETLWEPSSWPSRAQGVGIMEAPRGALGHWIVIEDGRIA
NYQAVVPSTWNAGPRDGRGQAGAYEAALQDNHQLVDVKQPIEILRTIHSF
DPCIACAVH
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 chain3myr Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3myr The crystal structure of the [NiFe] hydrogenase from the photosynthetic bacterium Allochromatium vinosum: characterization of the oxidized enzyme (Ni-A state).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R1059 H1214
Binding residue
(residue number reindexed from 1)		R57 H212
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E1014 C1061 C1064 H1068 R1487 S1510 C1555 C1558
Catalytic site (residue number reindexed from 1) E12 C59 C62 H66 R485 S508 C553 C556
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
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3myr, PDBe:3myr, PDBj:3myr
PDBsum3myr
PubMed20673834
UniProtD3RV26

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