4KKY

Crystal structure of N-(1-Pyrene)acetamide labeled P450cam in substrate bound form.

PDB DOI: https://doi.org/10.2210/pdb4KKY/pdb

Classification: OXIDOREDUCTASE
Organism(s): Pseudomonas putida
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2013-05-06 Released: 2014-05-21
Deposition Author(s): Zhang, M., Goodin, D.B.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 ?
R-Value Free: 0.225
R-Value Work: 0.170
R-Value Observed: 0.170

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

To be determined.

Zhang, M., Goodin, D.B.

To be published.

Macromolecule Content

Total Structure Weight: 47.5 kDa
Atom Count: 3,576
Modelled Residue Count: 411
Deposited Residue Count: 413
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Camphor 5-monooxygenase	A [auth X]	413	Pseudomonas putida	Mutation(s): 7 Gene Names: camC, camC cyp101, cyp101 EC: 1.14.15.1
UniProt
Find proteins for P00183 (Pseudomonas putida) Explore P00183 Go to UniProtKB: P00183
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00183
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM Query on HEM Download Ideal Coordinates CCD File SDF format, chain B [auth X] MOL2 format, chain B [auth X] mmCIF format, chain B [auth X]	B [auth X]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain B [auth X] Interactions & Density Focus chain B [auth X]
1T4 Query on 1T4 Download Ideal Coordinates CCD File SDF format, chain C [auth X] MOL2 format, chain C [auth X] mmCIF format, chain C [auth X]	C [auth X]	N-(pyren-1-yl)acetamide C₁₈ H₁₃ N O GJNGMQYHOZFQNX-UHFFFAOYSA-N		Interactions Focus chain C [auth X] Interactions & Density Focus chain C [auth X]
CAM Query on CAM Download Ideal Coordinates CCD File SDF format, chain D [auth X] MOL2 format, chain D [auth X] mmCIF format, chain D [auth X]	D [auth X]	CAMPHOR C₁₀ H₁₆ O DSSYKIVIOFKYAU-XCBNKYQSSA-N		Interactions Focus chain D [auth X] Interactions & Density Focus chain D [auth X]
K Query on K Download Ideal Coordinates CCD File SDF format, chain E [auth X] SDF format, chain F [auth X] MOL2 format, chain E [auth X] MOL2 format, chain F [auth X] mmCIF format, chain E [auth X] mmCIF format, chain F [auth X]	E [auth X], F [auth X]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain E [auth X] Focus chain F [auth X] Interactions & Density Focus chain E [auth X] Focus chain F [auth X]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 ?
R-Value Free: 0.225
R-Value Work: 0.170
R-Value Observed: 0.170
Space Group: P 1 2₁ 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 35.95	α = 90
b = 101.99	β = 101.73
c = 57.35	γ = 90

Software Package:

Software Name	Purpose
Web-Ice	data collection
CCP4	model building
REFMAC	refinement
MOSFLM	data reduction
CCP4	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2014-05-21

Deposition Author(s):

Zhang, M.

Goodin, D.B.

Revision History (Full details and data files)

Version 1.0: 2014-05-21
Type: Initial release
Version 1.1: 2017-11-15
Changes: Refinement description
Version 1.2: 2024-11-06
Changes: Data collection, Database references, Derived calculations, Structure summary

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4KKY

Crystal structure of N-(1-Pyrene)acetamide labeled P450cam in substrate bound form.

To be determined.

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)