FMO DATABASE

FMODB ID: 727GK

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	OptH
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	-226210.555903
FMO2-HF: Nuclear repulsion	203688.626106
FMO2-HF: Total energy	-22521.929797
FMO2-MP2: Total energy	-22584.107702

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.
-13.169	-6.536	4.834	-4.706	-6.761	0.028

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 : 0.040 / q_NPA : 0.023

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	-0.858	-0.912	2.816	0.302	4.028	0.527	-1.873	-2.380	0.008
4	A	437	PHE	0	-0.058	-0.031	2.132	-8.560	-6.665	4.291	-2.484	-3.702	0.019
5	A	438	ASP	-1	-0.910	-0.963	3.614	-7.241	-6.229	0.016	-0.349	-0.679	0.001
6	A	439	PHE	0	-0.006	-0.001	5.406	0.416	0.416	0.000	0.000	0.000	0.000
7	A	440	LEU	0	0.016	-0.005	5.787	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	441	LYS	1	0.831	0.929	6.491	1.635	1.635	0.000	0.000	0.000	0.000
9	A	442	ASN	0	-0.035	-0.018	9.316	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	443	LEU	0	-0.035	0.003	11.723	0.075	0.075	0.000	0.000	0.000	0.000
11	A	444	SER	0	0.019	0.009	13.868	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	445	LEU	0	0.051	0.013	15.412	0.033	0.033	0.000	0.000	0.000	0.000
13	A	446	GLU	-1	-0.950	-0.972	16.488	0.111	0.111	0.000	0.000	0.000	0.000
14	A	447	GLU	-1	-0.743	-0.877	15.713	0.140	0.140	0.000	0.000	0.000	0.000
15	A	448	LEU	0	-0.038	-0.014	10.478	0.079	0.079	0.000	0.000	0.000	0.000
16	A	449	GLN	0	-0.050	-0.031	13.972	0.059	0.059	0.000	0.000	0.000	0.000
17	A	450	MET	0	-0.015	0.009	16.753	0.041	0.041	0.000	0.000	0.000	0.000
18	A	451	ARG	1	0.877	0.912	12.212	-0.294	-0.294	0.000	0.000	0.000	0.000
19	A	452	LEU	0	-0.022	-0.006	12.645	0.045	0.045	0.000	0.000	0.000	0.000
20	A	453	LYS	1	0.920	0.945	14.766	-0.150	-0.150	0.000	0.000	0.000	0.000
21	A	454	ALA	0	0.015	0.019	17.026	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	455	LEU	0	0.010	0.000	11.991	0.004	0.004	0.000	0.000	0.000	0.000
23	A	456	ASP	-1	-0.874	-0.930	16.400	0.329	0.329	0.000	0.000	0.000	0.000
24	A	457	PRO	0	-0.025	-0.022	19.479	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	458	MET	0	-0.049	-0.017	15.204	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	459	MET	0	0.031	0.024	18.031	0.003	0.003	0.000	0.000	0.000	0.000
27	A	460	GLU	-1	-0.892	-0.947	19.614	0.191	0.191	0.000	0.000	0.000	0.000
28	A	461	ARG	1	0.896	0.950	22.848	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	462	GLU	-1	-0.878	-0.947	17.880	0.352	0.352	0.000	0.000	0.000	0.000
30	A	463	ILE	0	-0.035	-0.010	22.393	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	464	GLU	-1	-0.922	-0.965	24.551	0.134	0.134	0.000	0.000	0.000	0.000
32	A	465	GLU	-1	-0.990	-1.007	23.228	0.199	0.199	0.000	0.000	0.000	0.000
33	A	466	LEU	0	-0.038	-0.010	23.631	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	467	ARG	1	0.946	0.960	26.219	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	468	GLN	0	0.014	0.013	29.565	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	469	ARG	1	0.980	1.009	22.827	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	470	TYR	0	-0.021	-0.030	26.650	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	471	THR	0	-0.072	-0.039	31.292	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	472	ALA	0	0.065	0.022	32.658	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	473	LYS	1	0.889	0.958	28.108	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	474	ARG	1	0.934	0.955	33.926	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	475	GLN	0	-0.026	-0.004	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	476	PRO	0	0.057	0.032	36.893	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	477	ILE	0	-0.027	-0.004	36.743	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	478	LEU	0	-0.032	-0.023	40.732	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	479	ASP	-1	-0.776	-0.879	42.741	0.065	0.065	0.000	0.000	0.000	0.000
47	A	480	ALA	0	-0.065	-0.035	43.467	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	481	MET	0	-0.116	-0.072	42.974	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	482	ASP	-1	-0.886	-0.933	46.843	0.057	0.057	0.000	0.000	0.000	0.000
50	A	483	ALA	0	-0.058	-0.012	48.324	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	484	LYS	1	0.854	0.939	47.746	-0.055	-0.055	0.000	0.000	0.000	0.000

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