Structure of PDB 3v4v Chain D Binding Site BS04

Receptor Information

>3v4v Chain D (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RGQQEVLQDQPLSQGARGEGATQLAPQRVRVTLRPGEPQQLQVRFLRAEG
YPVDLYYLMDLSYSMKDDLERVRQLGHALLVRLQEVTHSVRIGFGSFVDK
TVLPFVSTVPSKLRHPCPTRLERCQSPFSFHHVLSLTGDAQAFEREVGRQ
SVSGNLDSPEGGFDAILQAALCQEQIGWRNVSRLLVFTSDDTFHTAGDGK
LGGIFMPSDGHCHLDSNGLYSRSTEFDYPSVGQVAQALSAANIQPIFAVT
SAALPVYQELSKLIPKSAVGELSEDSSNVVQLIMDAYNSLSSTVTLEHSS
LPPGVHISYESQCEGPEKREGKAEDRGQCNHVRINQTVTFWVSLQATHCL
PEPHLLRLRALGFSEELIVELHTLC

Ligand information

Ligand ID

0DU

InChI

InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1

InChIKey

IBAZQIKVHCLTHH-SFHVURJKSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C3C(c1ccc(cc1)CC(C(=O)O)NC(=O)c2c(Cl)cccc2Cl)=C(C=C(N3C)C)C(F)(F)F
CACTVS 3.370	CN1C(=CC(=C(C1=O)c2ccc(C[CH](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
OpenEye OEToolkits 1.7.6	CC1=CC(=C(C(=O)N1C)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6	CC1=CC(=C(C(=O)N1C)c2ccc(cc2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F
CACTVS 3.370	CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C

Formula

C24 H19 Cl2 F3 N2 O4

Name

N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine

PDB chain

3v4v Chain D Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3v4v Structural specializations of a4b7, an Integrin that Mediates Rolling Adhesion
Resolution	3.1 Å
Binding residue (original residue number in PDB)	S142 Y143 P196 G234 N235 L236 D237 S238
Binding residue (residue number reindexed from 1)	S62 Y63 P116 G154 N155 L156 D157 S158
Annotation score	1
Binding affinity	BindingDB: IC50=42nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3v4v, PDBe:3v4v, PDBj:3v4v
PDBsum	3v4v
PubMed	22232704
UniProt	P26010\|ITB7_HUMAN Integrin beta-7 (Gene Name=ITGB7)

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