Structure of PDB 3v4v Chain B Binding Site BS04

Receptor Information

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

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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 G234 N235 L236 D237 S238
Binding residue (residue number reindexed from 1)	S62 Y63 G154 N155 L156 D157 S158
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.38,IC50=42nM 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)

[Back to BioLiP]