Structure of PDB 4g71 Chain A Binding Site BS01

Receptor Information
>4g71 Chain A (length=554) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRVYEAYPEKKATLYFLVLGFLALIVGSLFGPFQALNYGNVDAYPLLKRL
LPFVQSYYQGLTLHGVLNAIVFTQLFAQAIMVYLPARELNMRPNMGLMWL
SWWMAFIGLVVFALPLLANEATVLYTFYPPLKGHWAFYLGASVFVLSTWV
SIYIVLDLWRRWKAANPGKVTPLVTYMAVVFWLMWFLASLGLVLEAVLFL
LPWSFGLVEGVDPLVARTLFWWTGHPINYFWLLPAYAIIYTILPKQAGGK
LVSDPMARLAFLLFLLLSTPVGFHHQFADPGIDPTWKMIHSVLTLFVAVP
SLMTAFTVAASLEFAGRLRGGRGLFGWIRALPWDNPAFVAPVLGLLGFIP
GGAGGIVNASFTLDYVVHNTAWVPGHFHLQVASLVTLTAMGSLYWLLPNL
TGKPISDAQRRLGLAVVWLWFLGMMIMAVGLHWAGLLNVPRRAYIAQVPD
AYPHAAVPMVFNVLAGIVLLVALLLFIYGLFSVLLSRERKPELAEAPLPF
AEVISGPEDRRLVLAMDRIGFWFAVAAILVVLAYGPTLVQLFGHLNPVPG
WRLW
Ligand information
Ligand IDCUB
InChIInChI=1S/C5H9NOS.Cu.Mo.O/c1-2-3-4-6-5(7)8;;;/h2-4H2,1H3;;;/q-3;+2;+6;
InChIKeyKNSQHRMNQABPBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCN([C@@]12O[Mo+4]1(=O)S2)[Cu+]
OpenEye OEToolkits 1.7.2CCCCN(C12O[Mo+4]1(=O)S2)[Cu+]
CACTVS 3.370CCCCN([Cu+])[C@@]12O[Mo+4]1(=O)S2
CACTVS 3.370CCCCN([Cu+])[C]12O[Mo+4]1(=O)S2
ACDLabs 12.01[Cu+]N(CCCC)C12O[Mo+4]2(=O)S1
FormulaC5 H9 Cu Mo N O2 S
NameCU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4g71 Chain A Residue 601 [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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PDB4g71 Structure of Recombinant Cytochrome ba3 Oxidase mutant V236N from Thermus thermophilus
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H233 H282 H283
Binding residue
(residue number reindexed from 1)		H225 H274 H275
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H72 P101 Y133 S155 T156 H233 I235 Y237 Y248 H282 H283 S309 G331 H384 F385 H386 R449 R450
Catalytic site (residue number reindexed from 1) H64 P93 Y125 S147 T148 H225 I227 Y229 Y240 H274 H275 S301 G323 H376 F377 H378 R441 R442
Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:0009060 aerobic respiration
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4g71, PDBe:4g71, PDBj:4g71
PDBsum4g71
PubMed
UniProtQ5SJ79|COX1_THET8 Cytochrome c oxidase subunit 1 (Gene Name=cbaA)

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