Structure of PDB 1gaf Chain H Binding Site BS01

Receptor Information

>1gaf Chain H (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVQLQQSGAELVKPGASVKLSCTASGFNIKDTYMHWVKQRPKQGLEWIGR
IDPANVDTKYDPKFQDKATITADTSSKTTYLQLSSLTSEDTAVYYCASYY
GIYWGQGTTLTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEP
VTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVN
HKPSNTKVDKKVEPKSC

Ligand information

Ligand ID

NPE

InChI

InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

InChIKey

XVVZSEXTAACTPS-UHFFFAOYSA-M

SMILES

Software	SMILES
CACTVS 3.341	OC(=O)CCCC[P]([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCCC(=O)O)[O-]
ACDLabs 10.04	O=P([O-])(Oc1ccc(cc1)[N+]([O-])=O)CCCCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCCC(=O)O)[O-]

Formula

C11 H13 N O7 P

Name

5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

PDB chain

1gaf Chain H Residue 218 [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	1gaf The immunological evolution of catalysis.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	Y33 H35 Y100 G101
Binding residue (residue number reindexed from 1)	Y33 H35 Y100 G101
Annotation score	1
Binding affinity	MOAD: Kd=10nM PDBbind-CN: -logKd/Ki=8.00,Kd=10nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1gaf, PDBe:1gaf, PDBj:1gaf
PDBsum	1gaf
PubMed	8599084
UniProt	P01857\|IGHG1_HUMAN Immunoglobulin heavy constant gamma 1 (Gene Name=IGHG1)

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