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Receptor Information

>4nff Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVGGWECEKHSQPWQVAVYSHGWAHCGGVLVHPQWVLTAAHCLKKNSQVW
LGRHNLFEPEDTGQRVPVSHSFPHPLYNMSLLEDSSHDLMLLRLSEPAKI
TDVVKVLGLPTQEPALGTTCYASGWGSIEPEEFLRPRSLQCVSLHLLSND
MCARAYSEKVTEFMLCAGLWTGGKDTCGGDSGGPLVCNGVLQGITSWGPE
PCALPEKPAVYTKVVHYRKWIKDTIAANP

Ligand ID

0G6

InChI

InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1

InChIKey

DVFLYEYCMMLBTQ-VSZNYVQBSA-O

SMILES

Software	SMILES
ACDLabs 12.01	O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N

Formula

C21 H34 Cl N6 O3

Name

D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK

PDB chain

4nff 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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Structure summary

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PDB	4nff Structure-function analyses of human kallikrein-related peptidase 2 establish the 99-loop as master regulator of activity
Resolution	1.9 Å
Binding residue (original residue number in PDB)	H57 E174 D189 T190 C191 G193 S195 S214 W215 G216 P217 C220
Binding residue (residue number reindexed from 1)	H41 E158 D175 T176 C177 G179 S181 S196 W197 G198 P199 C202
Annotation score	1

Catalytic site (original residue number in PDB)	H57 D102 G192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H41 D88 G178 G179 D180 S181 G182
Enzyme Commision number	3.4.21.35: tissue kallikrein.

	Molecular Function
GO:0004252	serine-type endopeptidase activity
GO:0008236	serine-type peptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0005576	extracellular region
GO:0030141	secretory granule
GO:0070062	extracellular exosome

PDB	RCSB:4nff, PDBe:4nff, PDBj:4nff
PDBsum	4nff
PubMed	25326387
UniProt	P20151\|KLK2_HUMAN Kallikrein-2 (Gene Name=KLK2)

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Structure of PDB 4nff Chain A Binding Site BS01