1OS2

Ternary enzyme-product-inhibitor complexes of human MMP12

PDB DOI: https://doi.org/10.2210/pdb1OS2/pdb

Classification: HYDROLASE
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2003-03-18 Released: 2003-08-05
Deposition Author(s): Bertini, I., Calderone, V., Fragai, M., Luchinat, C., Mangani, S., Terni, B.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.15 Å
R-Value Free: 0.271
R-Value Work: 0.212
R-Value Observed: 0.215

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

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

Literature

X-ray Structures of Binary and Ternary Enzyme-Product-Inhibitor Complexes of Matrix Metalloproteinases

Bertini, I., Calderone, V., Fragai, M., Luchinat, C., Mangani, S., Terni, B.

(2003) Angew Chem Int Ed Engl 42: 2673-2676

PubMed: 12813751 Search on PubMed
DOI: https://doi.org/10.1002/anie.200350957
Primary Citation of Related Structures:
1OS2, 1OS9

Organizational Affiliation

Magnetic Resonance Center and Department of Chemistry, University of Florence, via Luigi Sacconi, 6, 50019 Sesto Fiorentino, Italy. [email protected]

Macromolecule Content

Total Structure Weight: 111.85 kDa
Atom Count: 8,132
Modelled Residue Count: 990
Deposited Residue Count: 990
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Macrophage metalloelastase	A, B, C, D, E A, B, C, D, E, F	165	Homo sapiens	Mutation(s): 1 Gene Names: MMP12 OR HME EC: 3.4.24.65
UniProt & NIH Common Fund Data Resources
Find proteins for P39900 (Homo sapiens) Explore P39900 Go to UniProtKB: P39900
PHAROS: P39900 GTEx: ENSG00000262406
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P39900
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HAE Query on HAE Download Ideal Coordinates CCD File SDF format, chain DA [auth D] SDF format, chain L [auth A] MOL2 format, chain DA [auth D] MOL2 format, chain L [auth A] mmCIF format, chain DA [auth D] mmCIF format, chain L [auth A]	DA [auth D], L [auth A]	ACETOHYDROXAMIC ACID C₂ H₅ N O₂ RRUDCFGSUDOHDG-UHFFFAOYSA-N		Interactions Focus chain DA [auth D] Focus chain L [auth A] Interactions & Density Focus chain DA [auth D] Focus chain L [auth A]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain EA [auth E] SDF format, chain FA [auth E] SDF format, chain G [auth A] SDF format, chain H [auth A] SDF format, chain KA [auth F] SDF format, chain LA [auth F] SDF format, chain M [auth B] SDF format, chain N [auth B] SDF format, chain S [auth C] SDF format, chain T [auth C] SDF format, chain Y [auth D] SDF format, chain Z [auth D] MOL2 format, chain EA [auth E] MOL2 format, chain FA [auth E] MOL2 format, chain G [auth A] MOL2 format, chain H [auth A] MOL2 format, chain KA [auth F] MOL2 format, chain LA [auth F] MOL2 format, chain M [auth B] MOL2 format, chain N [auth B] MOL2 format, chain S [auth C] MOL2 format, chain T [auth C] MOL2 format, chain Y [auth D] MOL2 format, chain Z [auth D] mmCIF format, chain EA [auth E] mmCIF format, chain FA [auth E] mmCIF format, chain G [auth A] mmCIF format, chain H [auth A] mmCIF format, chain KA [auth F] mmCIF format, chain LA [auth F] mmCIF format, chain M [auth B] mmCIF format, chain N [auth B] mmCIF format, chain S [auth C] mmCIF format, chain T [auth C] mmCIF format, chain Y [auth D] mmCIF format, chain Z [auth D]	EA [auth E] FA [auth E] G [auth A] H [auth A] KA [auth F] EA [auth E], FA [auth E], G [auth A], H [auth A], KA [auth F], LA [auth F], M [auth B], N [auth B], S [auth C], T [auth C], Y [auth D], Z [auth D]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain EA [auth E] Focus chain FA [auth E] Focus chain G [auth A] Focus chain H [auth A] Focus chain KA [auth F] Focus chain LA [auth F] Focus chain M [auth B] Focus chain N [auth B] Focus chain S [auth C] Focus chain T [auth C] Focus chain Y [auth D] Focus chain Z [auth D] Interactions & Density Focus chain EA [auth E] Focus chain FA [auth E] Focus chain G [auth A] Focus chain H [auth A] Focus chain KA [auth F] Focus chain LA [auth F] Focus chain M [auth B] Focus chain N [auth B] Focus chain S [auth C] Focus chain T [auth C] Focus chain Y [auth D] Focus chain Z [auth D]
ACT Query on ACT Download Ideal Coordinates CCD File SDF format, chain JA [auth E] SDF format, chain R [auth B] MOL2 format, chain JA [auth E] MOL2 format, chain R [auth B] mmCIF format, chain JA [auth E] mmCIF format, chain R [auth B]	JA [auth E], R [auth B]	ACETATE ION C₂ H₃ O₂ QTBSBXVTEAMEQO-UHFFFAOYSA-M		Interactions Focus chain JA [auth E] Focus chain R [auth B] Interactions & Density Focus chain JA [auth E] Focus chain R [auth B]
AZI Query on AZI Download Ideal Coordinates CCD File SDF format, chain PA [auth F] SDF format, chain X [auth C] MOL2 format, chain PA [auth F] MOL2 format, chain X [auth C] mmCIF format, chain PA [auth F] mmCIF format, chain X [auth C]	PA [auth F], X [auth C]	AZIDE ION N₃ IVRMZWNICZWHMI-UHFFFAOYSA-N		Interactions Focus chain PA [auth F] Focus chain X [auth C] Interactions & Density Focus chain PA [auth F] Focus chain X [auth C]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain AA [auth D] SDF format, chain BA [auth D] SDF format, chain CA [auth D] SDF format, chain GA [auth E] SDF format, chain HA [auth E] SDF format, chain I [auth A] SDF format, chain IA [auth E] SDF format, chain J [auth A] SDF format, chain K [auth A] SDF format, chain MA [auth F] SDF format, chain NA [auth F] SDF format, chain O [auth B] SDF format, chain OA [auth F] SDF format, chain P [auth B] SDF format, chain Q [auth B] SDF format, chain U [auth C] SDF format, chain V [auth C] SDF format, chain W [auth C] MOL2 format, chain AA [auth D] MOL2 format, chain BA [auth D] MOL2 format, chain CA [auth D] MOL2 format, chain GA [auth E] MOL2 format, chain HA [auth E] MOL2 format, chain I [auth A] MOL2 format, chain IA [auth E] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] MOL2 format, chain MA [auth F] MOL2 format, chain NA [auth F] MOL2 format, chain O [auth B] MOL2 format, chain OA [auth F] MOL2 format, chain P [auth B] MOL2 format, chain Q [auth B] MOL2 format, chain U [auth C] MOL2 format, chain V [auth C] MOL2 format, chain W [auth C] mmCIF format, chain AA [auth D] mmCIF format, chain BA [auth D] mmCIF format, chain CA [auth D] mmCIF format, chain GA [auth E] mmCIF format, chain HA [auth E] mmCIF format, chain I [auth A] mmCIF format, chain IA [auth E] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A] mmCIF format, chain MA [auth F] mmCIF format, chain NA [auth F] mmCIF format, chain O [auth B] mmCIF format, chain OA [auth F] mmCIF format, chain P [auth B] mmCIF format, chain Q [auth B] mmCIF format, chain U [auth C] mmCIF format, chain V [auth C] mmCIF format, chain W [auth C]	AA [auth D] BA [auth D] CA [auth D] GA [auth E] HA [auth E] AA [auth D], BA [auth D], CA [auth D], GA [auth E], HA [auth E], I [auth A], IA [auth E], J [auth A], K [auth A], MA [auth F], NA [auth F], O [auth B], OA [auth F], P [auth B], Q [auth B], U [auth C], V [auth C], W [auth C]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain AA [auth D] Focus chain BA [auth D] Focus chain CA [auth D] Focus chain GA [auth E] Focus chain HA [auth E] Focus chain I [auth A] Focus chain IA [auth E] Focus chain J [auth A] Focus chain K [auth A] Focus chain MA [auth F] Focus chain NA [auth F] Focus chain O [auth B] Focus chain OA [auth F] Focus chain P [auth B] Focus chain Q [auth B] Focus chain U [auth C] Focus chain V [auth C] Focus chain W [auth C] Interactions & Density Focus chain AA [auth D] Focus chain BA [auth D] Focus chain CA [auth D] Focus chain GA [auth E] Focus chain HA [auth E] Focus chain I [auth A] Focus chain IA [auth E] Focus chain J [auth A] Focus chain K [auth A] Focus chain MA [auth F] Focus chain NA [auth F] Focus chain O [auth B] Focus chain OA [auth F] Focus chain P [auth B] Focus chain Q [auth B] Focus chain U [auth C] Focus chain V [auth C] Focus chain W [auth C]