Structure of PDB 4d7f Chain A Binding Site BS01

Receptor Information
>4d7f Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
Ligand information
Ligand IDIXA
InChIInChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1
InChIKeyDZWHLWITPPCGRM-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
CACTVS 3.385NC(N)=NCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
ACDLabs 12.01O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
CACTVS 3.385NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
FormulaC24 H28 N6 O4
NameN-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620396
PDB chain4d7f Chain A Residue 1245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d7f From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
Resolution1.62 Å
Binding residue
(original residue number in PDB)		H38 L39 C40 H57 Y143 I151 D189 A190 C191 K192 G193 S195 W215
Binding residue
(residue number reindexed from 1)		H27 L28 C29 H44 Y134 I141 D182 A183 C184 K185 G186 S188 W208
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.27: coagulation factor XIa.
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:4d7f, PDBe:4d7f, PDBj:4d7f
PDBsum4d7f
PubMed
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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