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Receptor Information

>1o2x Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN

Ligand ID

847

InChI

InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1

InChIKey

SJMNJNRKVVVGRB-SECBINFHSA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-]
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[CH](CC([O-])=O)C([O-])=O
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[C@@H](CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(CC(=O)[O-])C(=O)[O-]
ACDLabs 10.04	[O-]C(=O)CC(C([O-])=O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3

Formula

C18 H13 Br N4 O5

Name

2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE;
CRA_16847

PDB chain

1o2x Chain A Residue 246 [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	1o2x Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
Resolution	1.46 Å
Binding residue (original residue number in PDB)	H57 D189 S190 C191 Q192 S195 V213 S214 G219 C220
Binding residue (residue number reindexed from 1)	H40 D171 S172 C173 Q174 S177 V191 S192 G196 C197
Annotation score	1
Binding affinity	MOAD: Ki=1.4uM PDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM

Catalytic site (original residue number in PDB)	H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)	H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number	3.4.21.4: trypsin.

	Molecular Function
GO:0004175	endopeptidase activity
GO:0004252	serine-type endopeptidase activity
GO:0005515	protein binding
GO:0008236	serine-type peptidase activity
GO:0046872	metal ion binding
GO:0097655	serpin family protein binding

	Biological Process
GO:0006508	proteolysis
GO:0007586	digestion

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space
GO:0097180	serine protease inhibitor complex

PDB	RCSB:1o2x, PDBe:1o2x, PDBj:1o2x
PDBsum	1o2x
PubMed	12742021
UniProt	P00760\|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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Structure of PDB 1o2x Chain A Binding Site BS02