Structure of PDB 2j4i Chain A Binding Site BS01

Receptor Information
>2j4i Chain A (length=232) 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
VSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
Ligand information
Ligand IDGSJ
InChIInChI=1S/C23H31ClN4O6S2/c1-15(2)27(12-10-25-35(4,31)32)22(29)16(3)28-11-9-21(23(28)30)26-36(33,34)20-8-6-17-13-19(24)7-5-18(17)14-20/h5-8,13-16,21,25-26H,9-12H2,1-4H3/t16-,21-/m0/s1
InChIKeyMTIPCPPIOZUMIV-KKSFZXQISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(NCCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)C(C)C)C
CACTVS 3.341CC(C)N(CCN[S](C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
OpenEye OEToolkits 1.5.0CC(C)N(CCNS(=O)(=O)C)C(=O)[C@H](C)N1CC[C@@H](C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl
OpenEye OEToolkits 1.5.0CC(C)N(CCNS(=O)(=O)C)C(=O)C(C)N1CCC(C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl
CACTVS 3.341CC(C)N(CCN[S](C)(=O)=O)C(=O)[CH](C)N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
FormulaC23 H31 Cl N4 O6 S2
Name1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-
ChEMBLCHEMBL373451
DrugBank
ZINCZINC000014950028
PDB chain2j4i Chain A Residue 1245 [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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PDB2j4i Structure- and Property-Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Acyclic Alanyl Amides as P4 Motifs.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K96 E97 T98 Y99 F174 D189 A190 Q192 V213 W215 G216 G219 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		K80 E81 T82 Y83 F160 D177 A178 Q180 V201 W203 G204 G206 C207 G214 I215 Y216
Annotation score1
Binding affinityMOAD: Ki=1nM
PDBbind-CN: -logKd/Ki=9.00,Ki=1nM
BindingDB: Ki=1nM
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:2j4i, PDBe:2j4i, PDBj:2j4i
PDBsum2j4i
PubMed16982190
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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