Structure of PDB 4x6p Chain B Binding Site BS01

Receptor Information
>4x6p Chain B (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
Ligand information
Ligand ID3YU
InChIInChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1
InChIKeySSIRUUYXDLDNRC-BVRWQAIYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[CH](Cc4ccccc4)NC(=O)C=Cc5cc(Cl)ccc5n6cnnn6
CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3c[nH]c(n3)[C@H](Cc4ccccc4)NC(=O)/C=C/c5cc(Cl)ccc5n6cnnn6
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc4c(c3)[nH]nc4N)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl
ACDLabs 12.01Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6
FormulaC28 H23 Cl N10 O
Name(2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
ChEMBLCHEMBL3398643
DrugBank
ZINCZINC000223776652
PDB chain4x6p Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x6p Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		H40 L41 H57 Y143 I151 D189 A190 C191 K192 G193 S195 W215 G216 G218 C219 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		H27 L28 H44 Y134 I141 D182 A183 C184 K185 G186 S188 W208 G209 G211 C212 G219 V220 Y221
Annotation score1
Binding affinityMOAD: Ki=5nM
BindingDB: Ki=5.0nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4x6p, PDBe:4x6p, PDBj:4x6p
PDBsum4x6p
PubMed25728130
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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