Structure of PDB 5exl Chain A Binding Site BS01

Receptor Information
>5exl 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 ID5SS
InChIInChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1
InChIKeyOTOUCEKJIQXXLM-DYLHXGEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
FormulaC28 H31 N5 O2
Name4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
ChEMBLCHEMBL3780324
DrugBank
ZINC
PDB chain5exl Chain A Residue 301 [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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PDB5exl Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R39 H40 L41 C42 H57 Y143 I151 D189 A190 C191 K192 G193 S195 T213 W215 G218
Binding residue
(residue number reindexed from 1)		R26 H27 L28 C29 H44 Y134 I141 D182 A183 C184 K185 G186 S188 T206 W208 G211
Annotation score1
Binding affinityMOAD: Ki=3.7nM
PDBbind-CN: -logKd/Ki=8.43,Ki=3.7nM
BindingDB: Ki=3.7nM
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:5exl, PDBe:5exl, PDBj:5exl
PDBsum5exl
PubMed27073051
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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