5H5X

Crystal structure of NADH bound carbonyl reductase from Streptomyces coelicolor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.243 
  • R-Value Work: 0.179 
  • R-Value Observed: 0.182 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history


Literature

Crystal structure of NADH bound carbonyl reductase from Streptomyces coelicolor

Li, M.Kong, X.-D.Zhou, J.Yu, H.-L.Zhang, Z.-J.Xu, J.-H.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Putative oxidoreductase
A, B, C, D, E
A, B, C, D, E, F, G, H, I, J, K, L
263Streptomyces coelicolor A3(2)Mutation(s): 0 
Gene Names: SCO7363
UniProt
Find proteins for Q9KYM4 (Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145))
Explore Q9KYM4 
Go to UniProtKB:  Q9KYM4
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ9KYM4
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAI
Query on NAI

Download Ideal Coordinates CCD File 
DA [auth F]
GA [auth G]
JA [auth H]
M [auth A]
NA [auth I]
DA [auth F],
GA [auth G],
JA [auth H],
M [auth A],
NA [auth I],
P [auth B],
RA [auth J],
S [auth C],
TA [auth K],
W [auth D],
WA [auth L],
Z [auth E]
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
C21 H29 N7 O14 P2
BOPGDPNILDQYTO-NNYOXOHSSA-N
IPA
Query on IPA

Download Ideal Coordinates CCD File 
BA [auth E]
CA [auth E]
EA [auth F]
FA [auth F]
HA [auth G]
BA [auth E],
CA [auth E],
EA [auth F],
FA [auth F],
HA [auth G],
IA [auth G],
LA [auth H],
MA [auth H],
N [auth A],
O [auth A],
PA [auth I],
Q [auth B],
QA [auth I],
R [auth B],
SA [auth J],
T [auth C],
UA [auth K],
V [auth C],
VA [auth K],
X [auth D],
YA [auth L],
ZA [auth L]
ISOPROPYL ALCOHOL
C3 H8 O
KFZMGEQAYNKOFK-UHFFFAOYSA-N
MG
Query on MG

Download Ideal Coordinates CCD File 
AA [auth E]
KA [auth H]
OA [auth I]
U [auth C]
XA [auth L]
AA [auth E],
KA [auth H],
OA [auth I],
U [auth C],
XA [auth L],
Y [auth D]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.243 
  • R-Value Work: 0.179 
  • R-Value Observed: 0.182 
  • Space Group: P 31
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 187.787α = 90
b = 187.787β = 90
c = 80.858γ = 120
Software Package:
Software NamePurpose
PHENIXrefinement
HKL-2000data collection
HKL-2000data scaling
PHASERphasing
PDB_EXTRACTdata extraction
HKL-2000data reduction
PHASERphasing
HKLdata reduction
HKLdata scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2017-05-10
    Type: Initial release
  • Version 1.1: 2024-05-08
    Changes: Data collection, Database references, Derived calculations