← Back to search

11hq

Type-III c-MET Inhibitor Enabled by Free-Energy Perturbation Calculations

Method: X-RAY DIFFRACTION D_max: 103.3 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	11hq
deposition_date	2026-02-25
last_revision	2026-05-27
title	Type-III c-MET Inhibitor Enabled by Free-Energy Perturbation Calculations
keywords	tyrosine kinase, TRANSFERASE; TRANSFERASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	33.31 Å
rg_electron	32.55 Å
i0	120534000.00
molecular_weight	91978.0 kDa
excluded_volume	117160 Å³
envelope_volume	157140 Å³
shell_volume	40225 Å³
envelope_diameter	106.7 Å
shell_rg	39.39 Å
envelope_rg	31.95 Å
shape_rg	32.57 Å
total_rg	33.11 Å
total_atoms	13024
n_residues	802
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

▼

3. P(r) Analysis (GNOM)

dmax	103.3 Å
rg_real	33.20 Å
rg_real_error	0.75 Å
i0_real	1.2050e+08
i0_real_error	2.0260e+06
rg_reciprocal	33.27 Å
i0_reciprocal	120500000.0000
total_estimate	0.9095
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	45.2 Å
skewness	0.110
kurtosis	-0.657
angular_range	— – 0.2400 Å⁻¹
current_alpha	0.0000
highest_alpha	38560000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.960; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.940

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (3)

Entity 1 polymer

description	Hepatocyte growth factor receptor
formula_weight	34915.4 kDa
ec_number	2.7.10.1
mutation	L1272V
src_method	man
entity_count	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	13063

SGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVVLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Trichoplusia ni

Entity 2 non-polymer

description	(1R,6M)-1-benzyl-6-[(3P)-3-(1-ethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
formula_weight	412.5 kDa
src_method	syn
entity_count	3

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	13

▶

6. Citations (1)

▶

length_a	46.329 Å
length_b	81.357 Å
length_c	254.314 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	12

space_group	P 21 2 21
int_tables_number	18
crystal_system	—

resolution	2.650 Å
resolution_low	45.580 Å
r_factor	—
r_work	0.2230
r_free	0.2875

fit	/app/data/saxs_computation/1h/11hq/11hq.fit
pddf	/app/data/pr_computation/1h/11hq/11hq.pr.out
profile	/app/data/saxs_computation/1h/11hq/11hq.dat

Type-III c-MET Inhibitor Enabled by Free-Energy Perturbation Calculations

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction