Structure of PDB 6klv Chain B Binding Site BS04

Receptor Information
>6klv Chain B (length=395) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVDWIDERAHVREIYRTQMVEYKVAKNLTFPYVFGILALVTFAIQIISGM
VLILYYKPSIADAFDSATYSIMGEIPFGWLFRHIHATGANFFMAIVYLHM
FTGIYYNAYKRPRELVWIVGWLIYFVLILTALSGYLLPWGQLSYWGFIVT
TEIPGSLADAPILKPIFKAIAETIVLWMKGGYVVTDVTLGRVFGSHVLIY
PLILLALVGIHLYLVRAAGISNPEGIEYDKKKNPDKFVPFHPYMTLKEGA
YVMWYLAVFFFFVFFHISHFLPPENFEPANPLKTPAHIAPEWYLLGYYEV
FRSIPSKFWGFVAFNALLLLLLLLPFLDFSPLKSARRRPLFFVMFVIFMI
SSMALTILGTMPPTPQNAKLGLIFAALVFAFFISLPIISFIEYGW
Ligand information
Ligand IDAMY
InChIInChI=1S/C27H38N2O9/c1-6-7-8-10-19-24(38-21(31)13-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-11-9-12-20(23(18)32)28-14-30/h9,11-12,14-17,19,22,24,32H,6-8,10,13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19+,22-,24-/m0/s1
InChIKeyZVYMCLIDNNTNCL-BJDKEMKCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C
OpenEye OEToolkits 1.5.0CCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C
CACTVS 3.341CCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
CACTVS 3.341CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H](C)OC1=O
ACDLabs 10.04O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)CC(C)C)C(C(=O)OC2C)CCCCC)C
FormulaC27 H38 N2 O9
NameANTIMYCIN
ChEMBL
DrugBank
ZINCZINC000058638487
PDB chain6klv Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6klv A 3.3 angstrom -Resolution Structure of Hyperthermophilic Respiratory Complex III Reveals the Mechanism of Its Thermal Stability.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		V30 L34 Y38 I42 R222 I226 F246 M250 E254
Binding residue
(residue number reindexed from 1)		V24 L28 Y32 I36 R216 I220 F240 M244 E248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R222 I226 K253 E254 E297
Catalytic site (residue number reindexed from 1) R216 I220 K247 E248 E291
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0022904 respiratory electron transport chain
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6klv, PDBe:6klv, PDBj:6klv
PDBsum6klv
PubMed31778296
UniProtO66459

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