9MWR | pdb_00009mwr

Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiazole-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-2-carboximidamide

PDB DOI: https://doi.org/10.2210/pdb9MWR/pdb

Classification: OXIDOREDUCTASE
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2025-01-17 Released: 2025-11-26
Deposition Author(s): Li, H., Poulos, T.L.
Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.97 Å
R-Value Free:
0.211 (Depositor), 0.211 (DCC)
R-Value Work:
0.172 (Depositor), 0.171 (DCC)
R-Value Observed:
0.174 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

A step forward for neuronal Nitric Oxide Synthase Inhibitors against Melanoma

Awasthi, A., Li, H., Hardy, C.D., Poulos, T.L., Silverman, R.B.

To be published.

Macromolecule Content

Total Structure Weight: 206.26 kDa
Atom Count: 14,386
Modeled Residue Count: 1,611
Deposited Residue Count: 1,760
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Nitric oxide synthase, endothelial	A, B, C, D	440	Homo sapiens	Mutation(s): 1 Gene Names: NOS3 EC: 1.14.13.39
UniProt & NIH Common Fund Data Resources
Find proteins for P29474 (Homo sapiens) Explore P29474 Go to UniProtKB: P29474
PHAROS: P29474 GTEx: ENSG00000164867
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P29474
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 10 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM Query on HEM Download Ideal Coordinates CCD File SDF format, chain BA [auth C] SDF format, chain E [auth A] SDF format, chain MA [auth D] SDF format, chain R [auth B] MOL2 format, chain BA [auth C] MOL2 format, chain E [auth A] MOL2 format, chain MA [auth D] MOL2 format, chain R [auth B] mmCIF format, chain BA [auth C] mmCIF format, chain E [auth A] mmCIF format, chain MA [auth D] mmCIF format, chain R [auth B]	BA [auth C], E [auth A], MA [auth D], R [auth B]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain BA [auth C] Focus chain E [auth A] Focus chain MA [auth D] Focus chain R [auth B] Interactions & Density Focus chain BA [auth C] Focus chain E [auth A] Focus chain MA [auth D] Focus chain R [auth B]
A1BTV (Subject of Investigation/LOI) Query on A1BTV Download Ideal Coordinates CCD File SDF format, chain DA [auth C] SDF format, chain G [auth A] SDF format, chain OA [auth D] SDF format, chain T [auth B] MOL2 format, chain DA [auth C] MOL2 format, chain G [auth A] MOL2 format, chain OA [auth D] MOL2 format, chain T [auth B] mmCIF format, chain DA [auth C] mmCIF format, chain G [auth A] mmCIF format, chain OA [auth D] mmCIF format, chain T [auth B]	DA [auth C], G [auth A], OA [auth D], T [auth B]	N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide C₂₃ H₂₃ N₇ S₂ PUUAGBWXELPIEB-UHFFFAOYSA-N		Interactions Focus chain DA [auth C] Focus chain G [auth A] Focus chain OA [auth D] Focus chain T [auth B] Interactions & Density Focus chain DA [auth C] Focus chain G [auth A] Focus chain OA [auth D] Focus chain T [auth B]
H4B Query on H4B Download Ideal Coordinates CCD File SDF format, chain CA [auth C] SDF format, chain F [auth A] SDF format, chain NA [auth D] SDF format, chain S [auth B] MOL2 format, chain CA [auth C] MOL2 format, chain F [auth A] MOL2 format, chain NA [auth D] MOL2 format, chain S [auth B] mmCIF format, chain CA [auth C] mmCIF format, chain F [auth A] mmCIF format, chain NA [auth D] mmCIF format, chain S [auth B]	CA [auth C], F [auth A], NA [auth D], S [auth B]	5,6,7,8-TETRAHYDROBIOPTERIN C₉ H₁₅ N₅ O₃ FNKQXYHWGSIFBK-RPDRRWSUSA-N		Interactions Focus chain CA [auth C] Focus chain F [auth A] Focus chain NA [auth D] Focus chain S [auth B] Interactions & Density Focus chain CA [auth C] Focus chain F [auth A] Focus chain NA [auth D] Focus chain S [auth B]
BTB Query on BTB Download Ideal Coordinates CCD File SDF format, chain FA [auth C] SDF format, chain GA [auth C] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain PA [auth D] SDF format, chain QA [auth D] SDF format, chain U [auth B] SDF format, chain V [auth B] MOL2 format, chain FA [auth C] MOL2 format, chain GA [auth C] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain PA [auth D] MOL2 format, chain QA [auth D] MOL2 format, chain U [auth B] MOL2 format, chain V [auth B] mmCIF format, chain FA [auth C] mmCIF format, chain GA [auth C] mmCIF format, chain I [auth A] mmCIF format, chain J [auth A] mmCIF format, chain PA [auth D] mmCIF format, chain QA [auth D] mmCIF format, chain U [auth B] mmCIF format, chain V [auth B]	FA [auth C] GA [auth C] I [auth A] J [auth A] PA [auth D] FA [auth C], GA [auth C], I [auth A], J [auth A], PA [auth D], QA [auth D], U [auth B], V [auth B]	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C₈ H₁₉ N O₅ OWMVSZAMULFTJU-UHFFFAOYSA-N		Interactions Focus chain FA [auth C] Focus chain GA [auth C] Focus chain I [auth A] Focus chain J [auth A] Focus chain PA [auth D] Focus chain QA [auth D] Focus chain U [auth B] Focus chain V [auth B] Interactions & Density Focus chain FA [auth C] Focus chain GA [auth C] Focus chain I [auth A] Focus chain J [auth A] Focus chain PA [auth D] Focus chain QA [auth D] Focus chain U [auth B] Focus chain V [auth B]
GD Query on GD Download Ideal Coordinates CCD File SDF format, chain KA [auth C] SDF format, chain O [auth A] SDF format, chain UA [auth D] SDF format, chain Z [auth B] MOL2 format, chain KA [auth C] MOL2 format, chain O [auth A] MOL2 format, chain UA [auth D] MOL2 format, chain Z [auth B] mmCIF format, chain KA [auth C] mmCIF format, chain O [auth A] mmCIF format, chain UA [auth D] mmCIF format, chain Z [auth B]	KA [auth C], O [auth A], UA [auth D], Z [auth B]	GADOLINIUM ATOM Gd UIWYJDYFSGRHKR-UHFFFAOYSA-N		Interactions Focus chain KA [auth C] Focus chain O [auth A] Focus chain UA [auth D] Focus chain Z [auth B] Interactions & Density Focus chain KA [auth C] Focus chain O [auth A] Focus chain UA [auth D] Focus chain Z [auth B]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain HA [auth C] SDF format, chain IA [auth C] SDF format, chain K [auth A] SDF format, chain L [auth A] SDF format, chain M [auth A] SDF format, chain RA [auth D] SDF format, chain SA [auth D] SDF format, chain W [auth B] SDF format, chain X [auth B] MOL2 format, chain HA [auth C] MOL2 format, chain IA [auth C] MOL2 format, chain K [auth A] MOL2 format, chain L [auth A] MOL2 format, chain M [auth A] MOL2 format, chain RA [auth D] MOL2 format, chain SA [auth D] MOL2 format, chain W [auth B] MOL2 format, chain X [auth B] mmCIF format, chain HA [auth C] mmCIF format, chain IA [auth C] mmCIF format, chain K [auth A] mmCIF format, chain L [auth A] mmCIF format, chain M [auth A] mmCIF format, chain RA [auth D] mmCIF format, chain SA [auth D] mmCIF format, chain W [auth B] mmCIF format, chain X [auth B]	HA [auth C] IA [auth C] K [auth A] L [auth A] M [auth A] HA [auth C], IA [auth C], K [auth A], L [auth A], M [auth A], RA [auth D], SA [auth D], W [auth B], X [auth B]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain HA [auth C] Focus chain IA [auth C] Focus chain K [auth A] Focus chain L [auth A] Focus chain M [auth A] Focus chain RA [auth D] Focus chain SA [auth D] Focus chain W [auth B] Focus chain X [auth B] Interactions & Density Focus chain HA [auth C] Focus chain IA [auth C] Focus chain K [auth A] Focus chain L [auth A] Focus chain M [auth A] Focus chain RA [auth D] Focus chain SA [auth D] Focus chain W [auth B] Focus chain X [auth B]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain LA [auth C] SDF format, chain P [auth A] MOL2 format, chain LA [auth C] MOL2 format, chain P [auth A] mmCIF format, chain LA [auth C] mmCIF format, chain P [auth A]	LA [auth C], P [auth A]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain LA [auth C] Focus chain P [auth A] Interactions & Density Focus chain LA [auth C] Focus chain P [auth A]
ACT Query on ACT Download Ideal Coordinates CCD File SDF format, chain EA [auth C] SDF format, chain H [auth A] MOL2 format, chain EA [auth C] MOL2 format, chain H [auth A] mmCIF format, chain EA [auth C] mmCIF format, chain H [auth A]	EA [auth C], H [auth A]	ACETATE ION C₂ H₃ O₂ QTBSBXVTEAMEQO-UHFFFAOYSA-M		Interactions Focus chain EA [auth C] Focus chain H [auth A] Interactions & Density Focus chain EA [auth C] Focus chain H [auth A]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain AA [auth B] SDF format, chain Q [auth A] MOL2 format, chain AA [auth B] MOL2 format, chain Q [auth A] mmCIF format, chain AA [auth B] mmCIF format, chain Q [auth A]	AA [auth B], Q [auth A]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain AA [auth B] Focus chain Q [auth A] Interactions & Density Focus chain AA [auth B] Focus chain Q [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain JA [auth C] SDF format, chain N [auth A] SDF format, chain TA [auth D] SDF format, chain Y [auth B] MOL2 format, chain JA [auth C] MOL2 format, chain N [auth A] MOL2 format, chain TA [auth D] MOL2 format, chain Y [auth B] mmCIF format, chain JA [auth C] mmCIF format, chain N [auth A] mmCIF format, chain TA [auth D] mmCIF format, chain Y [auth B]	JA [auth C], N [auth A], TA [auth D], Y [auth B]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain JA [auth C] Focus chain N [auth A] Focus chain TA [auth D] Focus chain Y [auth B] Interactions & Density Focus chain JA [auth C] Focus chain N [auth A] Focus chain TA [auth D] Focus chain Y [auth B]