Structure of PDB 5q1v Chain A Binding Site BS01

Receptor Information

>5q1v 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

AXS

InChI

InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1

InChIKey

SLYWRVMUMWKSOX-GFCCVEGCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNC[C@H]2CCCO2)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNCC2CCCO2)F
CACTVS 3.385	Fc1ccc(CNC[CH]2CCCO2)cc1
CACTVS 3.385	Fc1ccc(CNC[C@H]2CCCO2)cc1

Formula

C12 H16 F N O

Name

1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

PDB chain

5q1v 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	5q1v PanDDA analysis group deposition
Resolution	1.57 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:5q1v, PDBe:5q1v, PDBj:5q1v
PDBsum	5q1v
PubMed
UniProt	Q6PJP8\|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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