Structure of PDB 1ct8 Chain B Binding Site BS02

Receptor Information

>1ct8 Chain B (length=220) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVKLLESGAVLVKPGASVKLSCKTSGFTFSSSYINWLKQKPGQSLEWIAW
IYAGSGGTVYNQHFTDKARLTVDTSSSTAYMQFSSLTTEDSAIYYCARYR
YDEGFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGY
FPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTC
NVAHPASSTKVDKKIVPRDC

Ligand information

Ligand ID

TAA

InChI

InChI=1S/C20H21Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-18,27,29-30H,9-10H2,(H,26,31)(H,34,35)/t15-,16-,18+/m1/s1

InChIKey

PXDSVFRUDNCBRZ-NUJGCVRESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[P@](=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F
ACDLabs 10.04	FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(O)C(Cl)Cl)CO)O
CACTVS 3.341	OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O[P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
CACTVS 3.341	OC[CH](N[CH](O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O

Formula

C20 H21 Cl2 F3 N3 O8 P

Name

[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER

PDB chain

1ct8 Chain D Residue 551 [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	1ct8 Diverse structural solutions to catalysis in a family of antibodies.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	S54 G56
Binding residue (residue number reindexed from 1)	S55 G57
Annotation score	1
Binding affinity	MOAD: Kd=0.3uM PDBbind-CN: -logKd/Ki=6.52,Kd=0.3uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1ct8, PDBe:1ct8, PDBj:1ct8
PDBsum	1ct8
PubMed	10574796
UniProt	P01868\|IGHG1_MOUSE Ig gamma-1 chain C region secreted form (Gene Name=Ighg1)

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