Structure of PDB 5g2q Chain C Binding Site BS01

Receptor Information
>5g2q Chain C (length=461) Species: 1667 (Arthrobacter sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KINWEQVKEWDRKYLMRTFSTQNEYQPVPIESTEGDYLITPGGTRLLDFF
NQLCCVNLGQKNQKVNAAIKEALDRYGFVWDTYATDYKAKAAKIIIEDIL
GDEDWPGKVRFVSTGSEAVETALNIARLYTNRPLVVTREHDYHGWTGGAA
TVTRLRSFRSGLVGENSESFSAQIPGSSAVLMAPSSNTFQNYLKDENGEL
LSVKYTRRMIENYGPEQVAAVITEVSQGVGSTMPPYEYVPQIRKMTKELG
VLWISDEVLTGFGRTGKWFGYQHYGVQPDIITMGKGLSSSSLPAGAVVVS
KEIAAFMDKHRWESVSTYAGHPVAMAAVCANLEVMMEENLVEQAKNSGEY
IRSKLELLQEKHKSIGNFDGYGLLWIVDIVNAKTKTPYVKLDRNFRHGMN
PNQIPTQIIMEKALEKGVLIGGAMPNTMRIGASLNVSRGDIDKAMDALDY
ALDYLESGEWQ
Ligand information
Ligand IDPDA
InChIInChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKeyWACJCHFWJNNBPR-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC11 H17 N2 O7 P
Name2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID;
PYRIDOXYL-ALANINE-5-PHOSPHATE
ChEMBL
DrugBankDB04467
ZINCZINC000002046812
PDB chain5g2q Chain C Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g2q Structural Basis of Substrate Range and Enantioselectivity of Two S-Selective Omega- Transaminases
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G121 S122 Y148 H149 G150 V242 D269 V271 K298 R442
Binding residue
(residue number reindexed from 1)		G115 S116 Y142 H143 G144 V229 D256 V258 K285 R429
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y148 D269 K298
Catalytic site (residue number reindexed from 1) Y142 D256 K285
Enzyme Commision number 2.6.1.-
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:5g2q, PDBe:5g2q, PDBj:5g2q
PDBsum5g2q
PubMed27428867
UniProtA0A1C7D191

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