Structure of PDB 6gan Chain L Binding Site BS02

Receptor Information
>6gan Chain L (length=551) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQRITIDPVTRIQGHLRIDCEIENGVVSKAWASGTMWRGMEEIVKNRDPR
DAWMIVQRICGVCTTTHALSSVRAAESALNIDVPVNAQYIRNIILAAHTT
HDHIVHFYQLSALDWVDITSALQADPTKASEMLKGVSTWHLNSPEEFTKV
QNKIKDLVASGQLGIFANGYWGHPAMKLPPEVNLIAVAHYLQALECQRDA
NRVVALLGGKTPHIQNLAVGGVANPINLDGLGVLNLERLMYIKSFIDKLS
DFVEQVYKVDTAVIAAFYPEWLTRGKGAVNYLSVPEFPTDSKNGSFLFPG
GYIENADLSSYRPITSHSDEYLIKGIQESAKHSWYKDEAPQAPWEGTTIP
AYDGWSDDGKYSWVKSPTFYGKTVEVGPLANMLVKLAAGRESTQNKLNEI
VAIYQKLTGNTLEVAQLHSTLGRIIGRTVHCCELQDILQNQYSALITNIG
KGDHTTFVKPNIPATGEFKGVGFLEAPRGMLSHWMVIKDGIISNYQAVVP
STWNSGPRNFNDDVGPYEQSLVGTPVADPNKPLEVVRTIHSFDPCMACAV
H
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 chain6gan Chain S Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gan Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R59 H214
Binding residue
(residue number reindexed from 1)		R58 H213
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q14 C61 C64 H68 R479 S502 C546 C549
Catalytic site (residue number reindexed from 1) Q13 C60 C63 H67 R478 S501 C545 C548
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) 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:6gan, PDBe:6gan, PDBj:6gan
PDBsum6gan
PubMed30070475
UniProtP0ACE0|MBHM_ECOLI Hydrogenase-2 large chain (Gene Name=hybC)

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