3JSK

Thiazole synthase from Neurospora crassa

PDB DOI: https://doi.org/10.2210/pdb3JSK/pdb

Classification: BIOSYNTHETIC PROTEIN
Organism(s): Neurospora crassa
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2009-09-10 Released: 2010-09-29
Deposition Author(s): Kang, Y.N., Bale, S., Ealick, S.E.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.70 Å
R-Value Free: 0.246
R-Value Work: 0.202
R-Value Observed: 0.202

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

Crystal structure of thiazole synthase Thi4 from Neurospora crassa

Kang, Y.N., Bale, S., Begley, T.P., Ealick, S.E.

To be published.

Macromolecule Content

Total Structure Weight: 600.32 kDa
Atom Count: 36,053
Modelled Residue Count: 4,662
Deposited Residue Count: 5,504
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
CyPBP37 protein	A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P	344	Neurospora crassa	Mutation(s): 1 Gene Names: NCU06110, NCU06110.1
UniProt
Find proteins for Q1K6I4 (Neurospora crassa (strain ATCC 24698 / 74-OR23-1A / CBS 708.71 / DSM 1257 / FGSC 987)) Explore Q1K6I4 Go to UniProtKB: Q1K6I4
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q1K6I4
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
AHZ Query on AHZ Download Ideal Coordinates CCD File SDF format, chain AA [auth F] SDF format, chain CA [auth G] SDF format, chain EA [auth H] SDF format, chain GA [auth I] SDF format, chain IA [auth J] SDF format, chain KA [auth K] SDF format, chain NA [auth L] SDF format, chain PA [auth M] SDF format, chain Q [auth A] SDF format, chain S [auth B] SDF format, chain SA [auth N] SDF format, chain U [auth C] SDF format, chain UA [auth O] SDF format, chain VA [auth P] SDF format, chain W [auth D] SDF format, chain Y [auth E] MOL2 format, chain AA [auth F] MOL2 format, chain CA [auth G] MOL2 format, chain EA [auth H] MOL2 format, chain GA [auth I] MOL2 format, chain IA [auth J] MOL2 format, chain KA [auth K] MOL2 format, chain NA [auth L] MOL2 format, chain PA [auth M] MOL2 format, chain Q [auth A] MOL2 format, chain S [auth B] MOL2 format, chain SA [auth N] MOL2 format, chain U [auth C] MOL2 format, chain UA [auth O] MOL2 format, chain VA [auth P] MOL2 format, chain W [auth D] MOL2 format, chain Y [auth E]	AA [auth F] CA [auth G] EA [auth H] GA [auth I] IA [auth J] AA [auth F], CA [auth G], EA [auth H], GA [auth I], IA [auth J], KA [auth K], NA [auth L], PA [auth M], Q [auth A], S [auth B], SA [auth N], U [auth C], UA [auth O], VA [auth P], W [auth D], Y [auth E]	ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID C₁₇ H₁₉ N₆ O₁₂ P₂ S VGXBGQACJQRWLV-LKGUXBDMSA-K		Interactions Focus chain AA [auth F] Focus chain CA [auth G] Focus chain EA [auth H] Focus chain GA [auth I] Focus chain IA [auth J] Focus chain KA [auth K] Focus chain NA [auth L] Focus chain PA [auth M] Focus chain Q [auth A] Focus chain S [auth B] Focus chain SA [auth N] Focus chain U [auth C] Focus chain UA [auth O] Focus chain VA [auth P] Focus chain W [auth D] Focus chain Y [auth E] Interactions & Density Focus chain AA [auth F] Focus chain CA [auth G] Focus chain EA [auth H] Focus chain GA [auth I] Focus chain IA [auth J] Focus chain KA [auth K] Focus chain NA [auth L] Focus chain PA [auth M] Focus chain Q [auth A] Focus chain S [auth B] Focus chain SA [auth N] Focus chain U [auth C] Focus chain UA [auth O] Focus chain VA [auth P] Focus chain W [auth D] Focus chain Y [auth E]
FE2 Query on FE2 Download Ideal Coordinates CCD File SDF format, chain BA [auth F] SDF format, chain DA [auth G] SDF format, chain FA [auth H] SDF format, chain HA [auth I] SDF format, chain JA [auth J] SDF format, chain LA [auth K] SDF format, chain MA [auth K] SDF format, chain OA [auth L] SDF format, chain QA [auth M] SDF format, chain R [auth A] SDF format, chain RA [auth M] SDF format, chain T [auth B] SDF format, chain TA [auth N] SDF format, chain V [auth C] SDF format, chain X [auth D] SDF format, chain Z [auth E] MOL2 format, chain BA [auth F] MOL2 format, chain DA [auth G] MOL2 format, chain FA [auth H] MOL2 format, chain HA [auth I] MOL2 format, chain JA [auth J] MOL2 format, chain LA [auth K] MOL2 format, chain MA [auth K] MOL2 format, chain OA [auth L] MOL2 format, chain QA [auth M] MOL2 format, chain R [auth A] MOL2 format, chain RA [auth M] MOL2 format, chain T [auth B] MOL2 format, chain TA [auth N] MOL2 format, chain V [auth C] MOL2 format, chain X [auth D] MOL2 format, chain Z [auth E]	BA [auth F] DA [auth G] FA [auth H] HA [auth I] JA [auth J] BA [auth F], DA [auth G], FA [auth H], HA [auth I], JA [auth J], LA [auth K], MA [auth K], OA [auth L], QA [auth M], R [auth A], RA [auth M], T [auth B], TA [auth N], V [auth C], X [auth D], Z [auth E]	FE (II) ION Fe CWYNVVGOOAEACU-UHFFFAOYSA-N		Interactions Focus chain BA [auth F] Focus chain DA [auth G] Focus chain FA [auth H] Focus chain HA [auth I] Focus chain JA [auth J] Focus chain LA [auth K] Focus chain MA [auth K] Focus chain OA [auth L] Focus chain QA [auth M] Focus chain R [auth A] Focus chain RA [auth M] Focus chain T [auth B] Focus chain TA [auth N] Focus chain V [auth C] Focus chain X [auth D] Focus chain Z [auth E] Interactions & Density Focus chain BA [auth F] Focus chain DA [auth G] Focus chain FA [auth H] Focus chain HA [auth I] Focus chain JA [auth J] Focus chain LA [auth K] Focus chain MA [auth K] Focus chain OA [auth L] Focus chain QA [auth M] Focus chain R [auth A] Focus chain RA [auth M] Focus chain T [auth B] Focus chain TA [auth N] Focus chain V [auth C] Focus chain X [auth D] Focus chain Z [auth E]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
DHA Query on DHA	A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P	PEPTIDE LINKING	C₃ H₅ N O₂		SER

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.70 Å
R-Value Free: 0.246
R-Value Work: 0.202
R-Value Observed: 0.202
Space Group: P 1 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 158.237	α = 90
b = 125.914	β = 90.22
c = 158.208	γ = 90

Software Package:

Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
CNS	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
HKL-2000	data reduction
HKL-2000	data scaling
CNS	phasing