Structure of PDB 4y76 Chain A Binding Site BS02

Receptor Information
>4y76 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]
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYKRFKV
RVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRM
NVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVD
RNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGI
VSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
Ligand information
Ligand ID4O1
InChIInChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1
InChIKeyJZNNJFBGWSQFIG-JTSKRJEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C(=O)N1CCCN(CC1)C)N2CCC(C2=O)N(CC(=O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl
CACTVS 3.385C[C@H](N1CC[C@H](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N1CCCN(CC1)C)N2CC[C@@H](C2=O)N(CC(=O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl
CACTVS 3.385C[CH](N1CC[CH](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4
ACDLabs 12.01Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C
FormulaC25 H32 Cl N5 O5 S
NameN~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide;
GTC000401
ChEMBL
DrugBank
ZINCZINC000142092201
PDB chain4y76 Chain A Residue 302 [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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PDB4y76 Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E97 Y99 F174 A190 Q192 W215 G216 G219 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E81 Y83 F160 A178 Q180 W203 G204 G206 C207 G214 I215 Y216
Annotation score1
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:4y76, PDBe:4y76, PDBj:4y76
PDBsum4y76
PubMed17338508
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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