FMO DATABASE

FMODB ID: 987G2

Calculation Name: 3MTS-A-Xray372

Preferred Name: Histone-lysine N-methyltransferase SUV39H1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTS

Chain ID: A

ChEMBL ID: CHEMBL1795118

UniProt ID: O43463

Base Structure: X-ray

Registration Date: 2023-09-22

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-396536.035519
FMO2-HF: Nuclear repulsion	369130.9835
FMO2-HF: Total energy	-27405.052019
FMO2-MP2: Total energy	-27485.51676

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:43:GLY)

Summations of interaction energy for fragment #1(A:43:GLY)

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.
-3.364	-0.988	0.341	-1.288	-1.428	-0.007

Interaction energy analysis for fragmet #1(A:43:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.034

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	45	VAL	0	0.012	0.004	3.857	-0.176	0.857	-0.010	-0.499	-0.524	0.000
4	A	46	GLU	-1	-0.839	-0.915	6.894	-0.193	-0.193	0.000	0.000	0.000	0.000
5	A	47	TYR	0	-0.071	-0.071	9.686	0.133	0.133	0.000	0.000	0.000	0.000
6	A	48	LEU	0	-0.038	-0.022	10.765	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	49	CYS	0	-0.015	-0.010	13.200	0.040	0.040	0.000	0.000	0.000	0.000
8	A	50	ASP	-1	-0.826	-0.913	15.745	-0.199	-0.199	0.000	0.000	0.000	0.000
9	A	51	TYR	0	-0.137	-0.104	16.208	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	52	LYS	1	0.880	0.975	17.853	0.293	0.293	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.815	0.895	19.427	0.125	0.125	0.000	0.000	0.000	0.000
12	A	54	ILE	0	-0.033	-0.011	21.269	0.017	0.017	0.000	0.000	0.000	0.000
13	A	55	ARG	1	0.913	0.951	21.811	0.114	0.114	0.000	0.000	0.000	0.000
14	A	56	GLU	-1	-0.806	-0.904	23.097	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	57	GLN	0	-0.014	-0.003	15.858	0.015	0.015	0.000	0.000	0.000	0.000
16	A	58	GLU	-1	-0.815	-0.875	17.622	-0.179	-0.179	0.000	0.000	0.000	0.000
17	A	59	TYR	0	-0.009	-0.006	14.754	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	60	TYR	0	-0.004	-0.040	12.509	0.045	0.045	0.000	0.000	0.000	0.000
19	A	61	LEU	0	-0.003	0.023	12.753	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	62	VAL	0	-0.013	-0.025	7.008	0.015	0.015	0.000	0.000	0.000	0.000
21	A	63	LYS	1	0.867	0.946	9.287	0.455	0.455	0.000	0.000	0.000	0.000
22	A	64	TRP	0	-0.033	-0.029	3.075	-1.811	-0.773	0.349	-0.652	-0.735	-0.007
23	A	65	ARG	1	0.854	0.897	5.578	0.607	0.607	0.000	0.000	0.000	0.000
24	A	66	GLY	0	-0.021	-0.007	6.427	0.065	0.065	0.000	0.000	0.000	0.000
25	A	67	TYR	0	-0.008	0.016	5.729	0.070	0.070	0.000	0.000	0.000	0.000
26	A	68	PRO	0	0.027	0.004	9.977	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	69	ASP	-1	-0.832	-0.908	12.403	-0.382	-0.382	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.031	-0.035	14.105	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	71	GLU	-1	-0.895	-0.914	11.303	-0.240	-0.240	0.000	0.000	0.000	0.000
30	A	72	SER	0	-0.063	-0.030	10.286	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	73	THR	0	-0.009	-0.029	8.818	0.030	0.030	0.000	0.000	0.000	0.000
32	A	74	TRP	0	0.028	-0.004	11.076	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.796	-0.848	7.792	-0.929	-0.929	0.000	0.000	0.000	0.000
34	A	76	PRO	0	0.015	0.005	10.825	0.067	0.067	0.000	0.000	0.000	0.000
35	A	77	ARG	1	0.893	0.923	11.287	0.206	0.206	0.000	0.000	0.000	0.000
36	A	78	GLN	0	0.022	0.000	11.759	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	79	ASN	0	-0.017	-0.001	6.999	0.210	0.210	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.019	0.005	6.414	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	81	LYS	1	0.973	0.973	3.739	-1.667	-1.362	0.002	-0.137	-0.169	0.000
40	A	82	CYS	0	-0.003	0.030	8.766	0.091	0.091	0.000	0.000	0.000	0.000
41	A	83	VAL	0	0.035	-0.005	10.387	0.010	0.010	0.000	0.000	0.000	0.000
42	A	84	ARG	1	0.951	0.974	13.963	0.098	0.098	0.000	0.000	0.000	0.000
43	A	85	ILE	0	0.060	0.035	11.382	0.035	0.035	0.000	0.000	0.000	0.000
44	A	86	LEU	0	0.034	0.022	12.097	0.025	0.025	0.000	0.000	0.000	0.000
45	A	87	LYS	1	0.901	0.950	15.450	0.149	0.149	0.000	0.000	0.000	0.000
46	A	88	GLN	0	-0.028	-0.026	17.709	0.026	0.026	0.000	0.000	0.000	0.000
47	A	89	PHE	0	0.067	0.035	16.539	0.016	0.016	0.000	0.000	0.000	0.000
48	A	90	HIS	0	0.048	0.037	17.977	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	91	LYS	1	0.794	0.873	20.932	0.115	0.115	0.000	0.000	0.000	0.000
50	A	92	ASP	-1	-0.799	-0.875	21.410	-0.143	-0.143	0.000	0.000	0.000	0.000
51	A	93	LEU	0	0.024	0.021	21.594	0.012	0.012	0.000	0.000	0.000	0.000
52	A	94	GLU	-1	-0.804	-0.875	23.895	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	95	ARG	1	0.846	0.897	24.739	0.126	0.126	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.859	-0.888	26.780	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	97	LEU	0	0.036	0.009	26.286	0.009	0.009	0.000	0.000	0.000	0.000
56	A	98	LEU	0	0.009	0.005	29.734	0.008	0.008	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.913	0.964	28.359	0.108	0.108	0.000	0.000	0.000	0.000
58	A	100	ARG	1	0.821	0.878	27.633	0.119	0.119	0.000	0.000	0.000	0.000
59	A	101	HIS	0	0.018	0.015	33.806	0.001	0.001	0.000	0.000	0.000	0.000
60	A	102	HIS	0	0.058	0.020	35.687	0.005	0.005	0.000	0.000	0.000	0.000
61	A	103	ARG	1	0.833	0.921	36.907	0.071	0.071	0.000	0.000	0.000	0.000
62	A	104	SER	0	-0.055	-0.011	37.573	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLY)