Structure of PDB 1iqe Chain A Binding Site BS02

Receptor Information
>1iqe Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITF
RMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPY
VDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVT
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR
Ligand information
Ligand IDXMB
InChIInChI=1S/C28H34ClN5O5S2/c29-24-3-1-23-18-26(4-2-22(23)17-24)41(38,39)32-20-27(28(35)34-13-15-40(36,37)16-14-34)31-19-21-7-11-33(12-8-21)25-5-9-30-10-6-25/h1-6,9-10,17-18,21,27,31-32H,7-8,11-16,19-20H2/t27-/m0/s1
InChIKeyPCKATVPAEVWNGE-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C(=O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
ACDLabs 10.04O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5
CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
FormulaC28 H34 Cl N5 O5 S2
Name4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE
ChEMBL
DrugBank
ZINCZINC000003995145
PDB chain1iqe Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1iqe Autoproteolysis or Plasmin-Mediated Cleavage of Factor Xaalpha Exposes a Plasminogen Binding Site and Inhibits Coagulation
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H57 Q61 E97 T98 Y99 F174 D189 A190 C191 Q192 S214 W215 G216 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		H42 Q46 E83 T84 Y85 F162 D179 A180 C181 Q182 S204 W205 G206 G208 C209 G216 I217 Y218
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 D88 Q182 G183 D184 S185 G186
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:1iqe, PDBe:1iqe, PDBj:1iqe
PDBsum1iqe
PubMed
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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