Structure of PDB 2wmd Chain A Binding Site BS01

Receptor Information
>2wmd Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLVVVFGGTGAQGGSVARTLLEDGTFKVRVVTRNPRKKAAKELRLQGAE
VVQGDQDDQVIMELALNGAYATFIVTNYWESCSQEQEVKQGKLLADLARR
LGLHYVVYSGLENIKKLTAGRLAAAHFDGKGEVEEYFRDIGVPMTSVRLP
CYFENLLSHFLPQKAPDGKSYLLSLPTGDVPMDGMSVSDLGPVVLSLLKM
PEKYVGQNIGLSTCRHTAEEYAALLTKHTRKVVHDAKMTPEDYEKLGFPG
ARDLANMFRFYALRPDRDIELTLRLNPKALTLDQWLEQHKGDFNL
Ligand information
Ligand IDZZ0
InChIInChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
InChIKeyYEXIXVLEDGNAKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)Nc2ncccc2C(=O)O
OpenEye OEToolkits 1.6.1c1cc(c(nc1)Nc2ccc(cc2)Cl)C(=O)O
CACTVS 3.352OC(=O)c1cccnc1Nc2ccc(Cl)cc2
FormulaC12 H9 Cl N2 O2
Name2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID;
2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
ChEMBLCHEMBL1237007
DrugBankDB08784
ZINCZINC000001329537
PDB chain2wmd Chain A Residue 1299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wmd Crystal Structure of Nmra-Like Family Domain Containing Protein 1
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W82 H129 C154 H162 Y246 L257 M260
Binding residue
(residue number reindexed from 1)		W79 H126 C151 H159 Y243 L254 M257
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0042802 identical protein binding
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0048471 perinuclear region of cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2wmd, PDBe:2wmd, PDBj:2wmd
PDBsum2wmd
PubMed
UniProtQ9HBL8|NMRL1_HUMAN NmrA-like family domain-containing protein 1 (Gene Name=NMRAL1)

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