Structure of PDB 1rqx Chain D Binding Site BS02

Receptor Information
>1rqx Chain D (length=329) Species: 74568 (Pseudomonas sp. ACP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLQRFPRYPLTFGPTPIQPLARLSKHLGGKVHLYAKREDCNSGLAFGGN
KTRKLEYLIPEALAQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQE
NWVNYSDAVYDRVGNIQMSRILGADVRLVRSWEDALESVRAAGGKPYAIP
AGCSDHPLGGLGFVGFAEEVRAQEAELGFKFDYVVVCSVTGSTQAGMVVG
FAADGRADRVIGVDASAKPAQTREQITRIARQTAEKVGLERDIMRADVVL
DERFAGPEYGLPNEGTLEAIRLCARTEGMLTDPVYEGKSMHGMIEMVRNG
EFPEGSRVLYAHLGGVPALNGYSFIFRDG
Ligand information
Ligand IDMLP
InChIInChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1
InChIKeyWKCJTSHOKDLADL-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC1(N)P(=O)(O)[O-]
CACTVS 3.341NC1(CC1)[P](O)([O-])=O
OpenEye OEToolkits 1.5.0C1CC1(N)[P@](=O)(O)[O-]
ACDLabs 10.04[O-]P(=O)(O)C1(N)CC1
FormulaC3 H7 N O3 P
Name1-AMINOCYCLOPROPYLPHOSPHONATE
ChEMBL
DrugBankDB03053
ZINC
PDB chain1rqx Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		K51 S78 N79 Q80 T199 Y294
Binding residue
(residue number reindexed from 1)		K51 S78 N79 Q80 T190 Y285
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K51 Y268 Y294
Catalytic site (residue number reindexed from 1) K51 Y259 Y285
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

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

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