FMO DATABASE

FMODB ID: 2JQ2R

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	OptHSide
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	-226316.058498
FMO2-HF: Nuclear repulsion	203793.801899
FMO2-HF: Total energy	-22522.256599
FMO2-MP2: Total energy	-22584.430471

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.
-11.136	-3.478	2.915	-4.322	-6.252	0.02

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 : 0.051 / q_NPA : 0.029

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	-0.872	-0.925	2.656	-1.065	3.014	0.268	-1.958	-2.389	0.002
4	A	437	PHE	0	-0.019	-0.010	2.135	-7.161	-4.375	2.638	-2.086	-3.339	0.017
5	A	438	ASP	-1	-0.833	-0.908	3.741	-5.465	-4.672	0.009	-0.278	-0.524	0.001
6	A	439	PHE	0	-0.008	-0.004	5.528	0.474	0.474	0.000	0.000	0.000	0.000
7	A	440	LEU	0	0.010	-0.004	6.179	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	441	LYS	1	0.771	0.880	6.795	1.745	1.745	0.000	0.000	0.000	0.000
9	A	442	ASN	0	-0.053	-0.024	9.358	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	443	LEU	0	-0.046	0.003	11.785	0.063	0.063	0.000	0.000	0.000	0.000
11	A	444	SER	0	0.012	0.008	14.133	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	445	LEU	0	0.058	0.016	15.736	0.034	0.034	0.000	0.000	0.000	0.000
13	A	446	GLU	-1	-0.951	-0.983	16.786	0.101	0.101	0.000	0.000	0.000	0.000
14	A	447	GLU	-1	-0.726	-0.862	15.827	0.077	0.077	0.000	0.000	0.000	0.000
15	A	448	LEU	0	-0.022	-0.005	10.824	0.068	0.068	0.000	0.000	0.000	0.000
16	A	449	GLN	0	-0.035	-0.026	14.254	0.065	0.065	0.000	0.000	0.000	0.000
17	A	450	MET	0	-0.020	0.006	17.049	0.036	0.036	0.000	0.000	0.000	0.000
18	A	451	ARG	1	0.871	0.901	12.422	-0.197	-0.197	0.000	0.000	0.000	0.000
19	A	452	LEU	0	-0.022	-0.005	13.041	0.039	0.039	0.000	0.000	0.000	0.000
20	A	453	LYS	1	0.900	0.943	14.914	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	454	ALA	0	0.003	0.015	17.174	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	455	LEU	0	0.010	0.001	12.154	0.000	0.000	0.000	0.000	0.000	0.000
23	A	456	ASP	-1	-0.861	-0.926	16.510	0.292	0.292	0.000	0.000	0.000	0.000
24	A	457	PRO	0	-0.028	-0.020	19.550	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	458	MET	0	-0.047	-0.020	15.606	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	459	MET	0	0.034	0.024	18.030	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	460	GLU	-1	-0.893	-0.945	19.720	0.160	0.160	0.000	0.000	0.000	0.000
28	A	461	ARG	1	0.878	0.936	22.945	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	462	GLU	-1	-0.889	-0.952	17.662	0.268	0.268	0.000	0.000	0.000	0.000
30	A	463	ILE	0	-0.011	0.003	22.330	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	464	GLU	-1	-0.818	-0.906	24.511	0.105	0.105	0.000	0.000	0.000	0.000
32	A	465	GLU	-1	-0.942	-0.966	23.726	0.133	0.133	0.000	0.000	0.000	0.000
33	A	466	LEU	0	-0.039	-0.011	23.425	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	467	ARG	1	0.861	0.907	26.169	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	468	GLN	0	-0.003	0.003	29.506	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	469	ARG	1	0.908	0.955	22.868	-0.158	-0.158	0.000	0.000	0.000	0.000
37	A	470	TYR	0	-0.004	-0.024	26.806	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	471	THR	0	-0.079	-0.035	31.267	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	472	ALA	0	0.069	0.025	32.609	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	473	LYS	1	0.889	0.960	27.992	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	474	ARG	1	0.930	0.955	33.919	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	475	GLN	0	-0.029	-0.015	36.815	0.000	0.000	0.000	0.000	0.000	0.000
43	A	476	PRO	0	0.063	0.040	36.921	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	477	ILE	0	-0.038	-0.011	36.609	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	478	LEU	0	-0.028	-0.020	40.740	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	479	ASP	-1	-0.776	-0.877	42.311	0.047	0.047	0.000	0.000	0.000	0.000
47	A	480	ALA	0	-0.057	-0.031	43.465	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	481	MET	0	-0.114	-0.071	43.015	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	482	ASP	-1	-0.878	-0.931	46.855	0.042	0.042	0.000	0.000	0.000	0.000
50	A	483	ALA	0	-0.065	-0.016	48.332	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	484	LYS	1	0.852	0.941	47.775	-0.042	-0.042	0.000	0.000	0.000	0.000

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