6UDM

Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2726

PDB DOI: https://doi.org/10.2210/pdb6UDM/pdb

Classification: OXIDOREDUCTASE
Organism(s): Homo sapiens
Expression System: Homo sapiens
Mutation(s): No

Deposited: 2019-09-19 Released: 2020-09-23
Deposition Author(s): Bart, A.G., Scott, E.E.
Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.08 Å
R-Value Free: 0.221
R-Value Work: 0.209
R-Value Observed: 0.209

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Cytochrome P450 binding and bioactivation of tumor-targeted duocarmycin agents

Bart, A.G., Morais, G., Vangala, V.R., Loadman, P.M., Pors, K., Scott, E.E.

(2021) Drug Metab Dispos

Macromolecule Content

Total Structure Weight: 228.33 kDa
Atom Count: 15,344
Modelled Residue Count: 1,876
Deposited Residue Count: 1,964
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Cytochrome P450 1A1	A, B, C, D	491	Homo sapiens	Mutation(s): 0 Gene Names: CYP1A1 EC: 1.14.14.1 (PDB Primary Data), 4.2.1.152 (PDB Primary Data)
UniProt & NIH Common Fund Data Resources
Find proteins for P04798 (Homo sapiens) Explore P04798 Go to UniProtKB: P04798
PHAROS: P04798 GTEx: ENSG00000140465
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P04798
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM Query on HEM Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain H [auth B] SDF format, chain J [auth C] SDF format, chain L [auth D] MOL2 format, chain E [auth A] MOL2 format, chain H [auth B] MOL2 format, chain J [auth C] MOL2 format, chain L [auth D] mmCIF format, chain E [auth A] mmCIF format, chain H [auth B] mmCIF format, chain J [auth C] mmCIF format, chain L [auth D]	E [auth A], H [auth B], J [auth C], L [auth D]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain E [auth A] Focus chain H [auth B] Focus chain J [auth C] Focus chain L [auth D] Interactions & Density Focus chain E [auth A] Focus chain H [auth B] Focus chain J [auth C] Focus chain L [auth D]
CPS Query on CPS Download Ideal Coordinates CCD File SDF format, chain G [auth A] MOL2 format, chain G [auth A] mmCIF format, chain G [auth A]	G [auth A]	3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE C₃₂ H₅₈ N₂ O₇ S UMCMPZBLKLEWAF-BCTGSCMUSA-N		Interactions Focus chain G [auth A] Interactions & Density Focus chain G [auth A]
Q4P (Subject of Investigation/LOI) Query on Q4P Download Ideal Coordinates CCD File SDF format, chain I [auth B] SDF format, chain K [auth C] SDF format, chain M [auth D] SDF format, chain F [auth A] MOL2 format, chain I [auth B] MOL2 format, chain K [auth C] MOL2 format, chain M [auth D] MOL2 format, chain F [auth A] mmCIF format, chain I [auth B] mmCIF format, chain K [auth C] mmCIF format, chain M [auth D] mmCIF format, chain F [auth A]	F [auth A], I [auth B], K [auth C], M [auth D]	[(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone C₂₀ H₁₄ Cl F N₂ O₂ ATYWMISRLWKSNW-GFCCVEGCSA-N		Interactions Focus chain F [auth A] Focus chain I [auth B] Focus chain K [auth C] Focus chain M [auth D] Interactions & Density Focus chain F [auth A] Focus chain I [auth B] Focus chain K [auth C] Focus chain M [auth D]