FMO DATABASE

FMODB ID: 6N26Z

Calculation Name: 4L0N-A-Xray372

Preferred Name: Serine/threonine-protein kinase MST2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4L0N

Chain ID: A

ChEMBL ID: CHEMBL4708

UniProt ID: Q13188

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	51
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-226117.064705
FMO2-HF: Nuclear repulsion	203594.651687
FMO2-HF: Total energy	-22522.413018
FMO2-MP2: Total energy	-22584.533893

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-17.14	-9.003	6.346	-6.145	-8.338	-0.002

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	436	ASP	-1	-0.849	-0.919	2.481	-7.095	-1.401	1.791	-3.490	-3.996	-0.024
4	A	437	PHE	0	0.002	-0.004	2.170	-6.294	-4.722	4.525	-2.355	-3.741	0.020
5	A	438	ASP	-1	-0.831	-0.904	3.804	-5.499	-4.628	0.030	-0.300	-0.601	0.002
6	A	439	PHE	0	-0.014	0.007	5.622	0.399	0.399	0.000	0.000	0.000	0.000
7	A	440	LEU	0	0.025	-0.006	5.780	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	441	LYS	1	0.785	0.877	6.948	1.246	1.246	0.000	0.000	0.000	0.000
9	A	442	ASN	0	-0.097	-0.052	9.434	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	443	LEU	0	-0.048	0.006	11.389	0.010	0.010	0.000	0.000	0.000	0.000
11	A	444	SER	0	0.008	0.009	13.929	0.005	0.005	0.000	0.000	0.000	0.000
12	A	445	LEU	0	0.044	0.003	15.603	0.045	0.045	0.000	0.000	0.000	0.000
13	A	446	GLU	-1	-0.936	-0.968	16.665	0.188	0.188	0.000	0.000	0.000	0.000
14	A	447	GLU	-1	-0.719	-0.858	15.434	0.153	0.153	0.000	0.000	0.000	0.000
15	A	448	LEU	0	-0.017	-0.009	10.496	0.061	0.061	0.000	0.000	0.000	0.000
16	A	449	GLN	0	0.045	0.018	13.885	0.060	0.060	0.000	0.000	0.000	0.000
17	A	450	MET	0	-0.053	0.001	16.659	0.014	0.014	0.000	0.000	0.000	0.000
18	A	451	ARG	1	0.875	0.897	12.229	-0.264	-0.264	0.000	0.000	0.000	0.000
19	A	452	LEU	0	-0.022	-0.006	12.941	0.021	0.021	0.000	0.000	0.000	0.000
20	A	453	LYS	1	0.848	0.913	14.776	-0.247	-0.247	0.000	0.000	0.000	0.000
21	A	454	ALA	0	0.008	0.013	16.873	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	455	LEU	0	-0.005	0.000	12.159	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	456	ASP	-1	-0.860	-0.927	16.289	0.327	0.327	0.000	0.000	0.000	0.000
24	A	457	PRO	0	-0.026	-0.020	19.412	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	458	MET	0	-0.042	-0.013	14.954	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	459	MET	0	0.032	0.023	17.670	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	460	GLU	-1	-0.888	-0.950	19.248	0.152	0.152	0.000	0.000	0.000	0.000
28	A	461	ARG	1	0.877	0.953	22.124	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	462	GLU	-1	-0.916	-0.971	17.177	0.202	0.202	0.000	0.000	0.000	0.000
30	A	463	ILE	0	-0.001	0.006	21.801	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	464	GLU	-1	-0.812	-0.907	23.886	0.087	0.087	0.000	0.000	0.000	0.000
32	A	465	GLU	-1	-0.893	-0.942	23.634	0.087	0.087	0.000	0.000	0.000	0.000
33	A	466	LEU	0	-0.039	-0.005	22.966	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	467	ARG	1	0.874	0.917	25.633	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	468	GLN	0	-0.024	-0.013	29.034	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	469	ARG	1	0.876	0.932	22.471	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	470	TYR	0	-0.012	-0.024	26.389	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	471	THR	0	-0.066	-0.037	30.752	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	472	ALA	0	0.042	0.019	31.969	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	473	LYS	1	0.894	0.958	27.570	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	474	ARG	1	0.938	0.968	33.390	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	475	GLN	0	-0.017	-0.013	36.409	0.001	0.001	0.000	0.000	0.000	0.000
43	A	476	PRO	0	0.053	0.026	36.450	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	477	ILE	0	-0.052	-0.020	36.177	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	478	LEU	0	-0.014	-0.009	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	479	ASP	-1	-0.794	-0.889	41.658	0.031	0.031	0.000	0.000	0.000	0.000
47	A	480	ALA	0	-0.052	-0.029	42.992	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	481	MET	0	-0.098	-0.051	42.853	0.000	0.000	0.000	0.000	0.000	0.000
49	A	482	ASP	-1	-0.867	-0.934	46.604	0.031	0.031	0.000	0.000	0.000	0.000
50	A	483	ALA	0	-0.064	-0.015	47.775	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	484	LYS	1	0.848	0.936	47.777	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)