Structure of PDB 2p3t Chain B Binding Site BS02

Receptor Information
>2p3t Chain B (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRM
NVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVD
RNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGI
VSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
Ligand information
Ligand ID993
InChIInChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChIKeyLLHSZBPXQIOQJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNc1nccn1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
ACDLabs 10.04Clc1ccc(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cn4c(ncc4)NC
CACTVS 3.341CNc1nccn1Cc2csc(C(=O)Nc3c(OC)cc(Cl)cc3C(=O)Nc4ccc(Cl)cn4)c2Cl
FormulaC23 H19 Cl3 N6 O3 S
Name3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE
ChEMBLCHEMBL427421
DrugBank
ZINCZINC000014963211
PDB chain2p3t Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2p3t Thiophene-anthranilamides as highly potent and orally available factor xa inhibitors.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		T98 Y99 E146 F174 A190 Q192 V213 W215 G216 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		T82 Y83 E133 F160 A178 Q180 V201 W203 G204 G206 C207 G214 I215 Y216
Annotation score1
Binding affinityMOAD: Ki=0.005nM
BindingDB: Ki=0.005nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D86 Q180 G181 D182 S183 G184
Enzyme Commision number 3.4.21.6: coagulation factor Xa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2p3t, PDBe:2p3t, PDBj:2p3t
PDBsum2p3t
PubMed17536795
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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