Structure of PDB 5tks Chain A Binding Site BS01

Receptor Information
>5tks Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand ID7DL
InChIInChI=1S/C29H30Cl2N8O3/c1-42-29(41)33-21-11-12-22-18(16-21)7-5-3-2-4-6-8-23(28-35-26(22)27(31)36-28)34-25(40)14-9-19-15-20(30)10-13-24(19)39-17-32-37-38-39/h9-17,23H,2-8H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
InChIKeyOFZZWFXXZYRSIS-PZVJUEDKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)CCCCCCCC(c3[nH]c(c2n3)Cl)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(CCCCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)c1
ACDLabs 12.01C(=O)([C@H]=Cc1cc(Cl)ccc1n2nnnc2)NC4c5nc(c3ccc(NC(OC)=O)cc3CCCCCCC4)c(Cl)n5
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)CCCCCCC[C@@H](c3[nH]c(c2n3)Cl)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
CACTVS 3.385COC(=O)Nc1ccc2c(CCCCCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c(Cl)c2n5)c1
FormulaC29 H30 Cl2 N8 O3
Name((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE;
methyl [(5S)-2-chloro-5-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-5,6,7,8,9,10,11,12-octahydro-3H-1,4-(azeno)-3-benzazacyclotetradecin-14-yl]carbamate
ChEMBLCHEMBL4072590
DrugBank
ZINCZINC000114227691
PDB chain5tks Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tks Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R39 H40 H57 L147 I151 D189 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219 V227
Binding residue
(residue number reindexed from 1)		R26 H27 H44 L137 I141 D182 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212 V220
Annotation score1
Binding affinityMOAD: Ki=68nM
PDBbind-CN: -logKd/Ki=7.17,Ki=68nM
BindingDB: Ki=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.27: coagulation factor XIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5tks, PDBe:5tks, PDBj:5tks
PDBsum5tks
PubMed28085275
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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