Structure of PDB 8ayh Chain A Binding Site BS01

Receptor Information
>8ayh Chain A (length=815) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLQKKIEEIAAKYKHSVVKKCCYDGACVNNDETCEQRAARISLGPRCIKA
FTECCVVASQLRANISHKDMQLGRLHMKTLLPVSKPEIRSYFPESWLWEV
HLVPRRKQLQFALPDSLTTWEIQGVGISNTGICVADTVKAKVFKDVFLEM
NIPYSVVRGEQIQLKGTVYNYRTSGMQFCVKMSAVEGICTSSSKCVRQKV
EGSSSHLVTFTVLPLEIGLHNINFSLETWFGKEILVKTLRVVPEGVKRES
YSGVTLDPRGIYGTISRRKEFPYRIPLDLVPKTEIKRILSVKGLLVGEIL
SAVLSQEGINILTHLPKGSAEAELMSVVPVFYVFHYLETGNHWNIFHSDP
LIEKQKLKKKLKEGMLSIMSYRNADYSYSVWKGGSASTWLTAFALRVLGQ
VNKYVEQNQNSICNSLLWLVENYQLDNGSFKENSQYQPIKLQGTLPVEAR
ENSLYLTAFTVIGIRKAFDICPLVKIDTALIKADNFLLENTLPAQSTFTL
AISAYALSLGDKTHPQFRSIVSALKREALVKGNPPIYRFWKDNLQHKDSS
VPNTGTARMVETTAYALLTSLNLKDINYVNPVIKWLSEEQRYGGGFYSTQ
DTINAIEGLTEYSLLVKQLRLSMDIDVSYKHKGALHNYKMTDKNFLGRPV
EVLLNDDLIVSTGFGSGLATVHVTTVVHKTSTSEEVCSFYLKIDTQDIEA
YKRIVACASYKPSREESSSGSSHAVMDISLPTGISANEEDLKALVEGVDQ
LFTDYQIKDGHVILQLNSIPSSDFLCVRFRIFELFEVGFLSPATFTVYEY
HRPDKQCTMFYSTSN
Ligand information
Ligand IDH1H
InChIInChI=1S/C24H32N2O6/c1-15(2)9-8-12-32-22-14-19(18(23(27)28)13-21(22)31-5)26-24(29)25-16(3)17-10-6-7-11-20(17)30-4/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H,27,28)(H2,25,26,29)/t16-/m0/s1
InChIKeyUFAFCKVYKJIJTR-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CCCOc1cc(c(cc1OC)C(=O)O)NC(=O)NC(C)c2ccccc2OC
OpenEye OEToolkits 2.0.6C[C@@H](c1ccccc1OC)NC(=O)Nc2cc(c(cc2C(=O)O)OC)OCCCC(C)C
CACTVS 3.385COc1ccccc1[C@H](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
CACTVS 3.385COc1ccccc1[CH](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
FormulaC24 H32 N2 O6
Name5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8ayh Chain A Residue 1701 [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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PDB8ayh A small-molecule inhibitor of C5 complement protein.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		Y700 A703 C704 V705 R739 H744 M747 Q748 G750 R751 M754
Binding residue
(residue number reindexed from 1)		Y23 A26 C27 V28 R62 H67 M70 Q71 G73 R74 M77
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004866 endopeptidase inhibitor activity
Biological Process
GO:0006954 inflammatory response
GO:0006956 complement activation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ayh, PDBe:8ayh, PDBj:8ayh
PDBsum8ayh
PubMed31209353
UniProtP01031|CO5_HUMAN Complement C5 (Gene Name=C5)

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