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Receptor Information

>7n7x Chain AAA (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVGGTESSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLP
LQDVWRIYSGILELSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQ
APLEYTEFQKPISLPIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEE
CQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITS
WGEGCARREQPGVYTKVAEYMDWILEKTQ

Ligand ID

0RI

InChI

InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

InChIKey

UXNXMBYCBRBRFD-MUUNZHRXSA-N

SMILES

Software	SMILES
CACTVS 3.385	NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
ACDLabs 12.01	N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H](c4cccc(c4)C#N)NCC5CC5)CN
CACTVS 3.385	NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4)C#N)NCC5CC5)CN

Formula

C30 H26 F4 N6 O

Name

Orladeyo;
1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

PDB chain

7n7x Chain AAA Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7n7x Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE).
Resolution	2.097 Å
Binding residue (original residue number in PDB)	H44 G90 D93 Y242 D259 A260 C261 K262 S284 W285 G286 E287 G288 C289
Binding residue (residue number reindexed from 1)	H44 G90 D93 Y158 D175 A176 C177 K178 S200 W201 G202 E203 G204 C205
Annotation score	1
Binding affinity	BindingDB: Ki=25.1nM

Enzyme Commision number

3.4.21.34: plasma kallikrein.

	Molecular Function
GO:0004252	serine-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:7n7x, PDBe:7n7x, PDBj:7n7x
PDBsum	7n7x
PubMed	34436898
UniProt	P03952\|KLKB1_HUMAN Plasma kallikrein (Gene Name=KLKB1)

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Structure of PDB 7n7x Chain AAA Binding Site BS01