Structure of PDB 1rqx Chain A Binding Site BS01

Receptor Information
>1rqx Chain A (length=331) Species: 74568 (Pseudomonas sp. ACP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLQRFPRYPLTFGPTPIQPLARLSKHLGGKVHLYAKREDCNSGLAFGGN
KTRKLEYLIPEALAQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQE
NWVNYSDAVYDRVGNIQMSRILGADVRLVPDRSWEDALESVRAAGGKPYA
IPAGCSDHPLGGLGFVGFAEEVRAQEAELGFKFDYVVVCSVTGSTQAGMV
VGFAADGRADRVIGVDASAKPAQTREQITRIARQTAEKVGLERDIMRADV
VLDERFAGPEYGLPNEGTLEAIRLCARTEGMLTDPVYEGKSMHGMIEMVR
NGEFPEGSRVLYAHLGGVPALNGYSFIFRDG
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain1rqx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1rqx Structural analysis of 1-aminocyclopropane-1-carboxylate deaminase: observation of an aminyl intermediate and identification of Tyr 294 as the active-site nucleophile.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N50 K51 K54 N79 S197 T199 G200 T202 Y294 E295 L322 G323 G324
Binding residue
(residue number reindexed from 1)		N50 K51 K54 N79 S190 T192 G193 T195 Y287 E288 L315 G316 G317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K51 Y268 Y294
Catalytic site (residue number reindexed from 1) K51 Y261 Y287
Enzyme Commision number 3.5.99.7: 1-aminocyclopropane-1-carboxylate deaminase.
Gene Ontology
Molecular Function
GO:0008660 1-aminocyclopropane-1-carboxylate deaminase activity
GO:0016787 hydrolase activity
GO:0019148 D-cysteine desulfhydrase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009310 amine catabolic process
GO:0018871 1-aminocyclopropane-1-carboxylate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rqx, PDBe:1rqx, PDBj:1rqx
PDBsum1rqx
PubMed15221829
UniProtQ00740|1A1D_PSEUD 1-aminocyclopropane-1-carboxylate deaminase (Gene Name=acdS)

[Back to BioLiP]