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Receptor Information

>1cvr Chain A (length=432) Species: 837 (Porphyromonas gingivalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

YTPVEEKENGRMIVIVAKKYEGDIKDFVDWKNQRGLRTEVKVAEDIASPV
TANAIQQFVKQEYEKEGNDLTYVLLVGDHKDIPAKITPGIKSDQVYGQIV
GNDHYNEVFIGRFSCESKEDLKTQIDRTIHYERNITTEDKWLGQALCIAS
AEGGPSADNGESDIQHENVIANLLTQYGYTKIIKCYDPGVTPKNIIDAFN
GGISLVNYTGHGSETAWGTSHFGTTHVKQLTNSNQLPFIFDVACVNGDFL
FSMPCFAEALMRAQKDGKPTGTVAIIASTIDQYWAPPMRGQDEMNEILCE
KHPNNIKRTFGGVTMNGMFAMVEKYKKDGENMLDTWTVFGDPSLLVRTLV
PTEMQVTAPANISASAQTFEVACDYNGAIATLSDDGDMVGTAIVKDGKAI
IKLNESIADETNLTLTVVGYNKVTVIKDVKVE

Ligand ID

H37

InChI

InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1

InChIKey

PJFSUJMJVYGASC-HKBOAZHASA-N

SMILES

Software	SMILES
ACDLabs 12.01	ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)N
CACTVS 3.370	N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
CACTVS 3.370	N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl

Formula

C25 H33 Cl N6 O3

Name

D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide;
FFRCK

PDB chain

1cvr Chain A Residue 501 [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	1cvr Crystal structure of gingipain R: an Arg-specific bacterial cysteine proteinase with a caspase-like fold.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D163 G210 H211 V242 C244 Q282 Y283 W284 M288
Binding residue (residue number reindexed from 1)	D163 G210 H211 V242 C244 Q282 Y283 W284 M288
Annotation score	1

Catalytic site (original residue number in PDB)	E152 H211 G212 C244
Catalytic site (residue number reindexed from 1)	E152 H211 G212 C244
Enzyme Commision number	3.4.22.37: gingipain R.

	Molecular Function
GO:0008233	peptidase activity
GO:0008234	cysteine-type peptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1cvr, PDBe:1cvr, PDBj:1cvr
PDBsum	1cvr
PubMed	10523290
UniProt	P95493\|CPG2_PORGI Gingipain R2 (Gene Name=rgpB)

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Structure of PDB 1cvr Chain A Binding Site BS01