Structure of PDB 2vwo Chain L Binding Site BS01

Receptor Information

>2vwo Chain L (length=42) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LCSLDNGDCDQFCVVCSCARGYTLAKACIPTGPYPCGKQTLE

Ligand information

Ligand ID

LZG

InChI

InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1

InChIKey

SXIYSYYSKHUTQQ-RDJZCZTQSA-N

SMILES

Software	SMILES
CACTVS 3.341	F[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
ACDLabs 10.04	O=C(NC3C(F)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
OpenEye OEToolkits 1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H]([C@H](C3)F)NC(=O)c4ccc(s4)Cl
CACTVS 3.341	F[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(C(C3)F)NC(=O)c4ccc(s4)Cl

Formula

C22 H19 Cl F2 N4 O3 S

Name

5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE

PDB chain

2vwo Chain A Residue 1245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2vwo Design of Novel Aminopyrrolidine Factor Xa Inhibitors from a Screening Hit.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	L137 E138
Binding residue (residue number reindexed from 1)	L41 E42
Annotation score	1
Binding affinity	BindingDB: Ki=31nM

Enzymatic activity

Enzyme Commision number

3.4.21.6: coagulation factor Xa.

External links

PDB	RCSB:2vwo, PDBe:2vwo, PDBj:2vwo
PDBsum	2vwo
PubMed	19200624
UniProt	P00742\|FA10_HUMAN Coagulation factor X (Gene Name=F10)

[Back to BioLiP]