Structure of PDB 5q1t Chain A Binding Site BS01

Receptor Information

>5q1t Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TCPFYKKIPGTGFTVDAFQYGVVEGCTAYFLTHFHSDHYAGLSKHFTFPV
YCSEITGNLLKNKLHVQEQYIHPLPLDTECIVNGVKVVLLDANHCPGAVM
ILFYLPNGTVILHTGDFRADPSMERSLLADQKVHMLYLDTTYCSPEYTFP
SQQEVIRFAINTAFEAVTLNPHALVVCGTYSIGKEKVFLAIADVLGSKVG
MSQEKYKTLQCLNIPEINSLITTDMCSSLVHLLPMMQINFKGLQSHLKKC
GGKYNQILAFRPTGWTHSNKFTRIADVIPQTKGNISIYGIPYSEHSSYLE
MKRFVQWLKPQKIIPTVNVGTWKSRSTMEKYFREWKLEAGY

Ligand information

Ligand ID

AXG

InChI

InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2

InChIKey

UPRFZLANTXURKF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CN2CCC(CC2)n3cccc3
CACTVS 3.385	C1CN(CCC1n2cccc2)Cc3ccccc3

Formula

C16 H20 N2

Name

1-(phenylmethyl)-4-pyrrol-1-yl-piperidine

PDB chain

5q1t Chain A Residue 1103 [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	5q1t PanDDA analysis group deposition
Resolution	1.49 Å
Binding residue (original residue number in PDB)	C842 E845 Y846 N1017
Binding residue (residue number reindexed from 1)	C143 E146 Y147 N318
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.5.2.6: beta-lactamase.

External links

PDB	RCSB:5q1t, PDBe:5q1t, PDBj:5q1t
PDBsum	5q1t
PubMed
UniProt	Q6PJP8\|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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