FMO DATABASE

FMODB ID: 3JZQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-395322.6942
FMO2-HF: Nuclear repulsion	367918.101718
FMO2-HF: Total energy	-27404.592482
FMO2-MP2: Total energy	-27485.051395

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.
1.382	3.361	0.176	-0.951	-1.204	-0.003

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 : 0.038 / 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	45	VAL	0	-0.010	-0.006	3.786	0.074	1.158	-0.016	-0.467	-0.601	0.001
4	A	46	GLU	-1	-0.911	-0.952	6.667	0.079	0.079	0.000	0.000	0.000	0.000
5	A	47	TYR	0	-0.052	-0.060	9.392	0.078	0.078	0.000	0.000	0.000	0.000
6	A	48	LEU	0	-0.050	-0.026	10.619	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	49	CYS	0	-0.007	-0.009	13.121	0.063	0.063	0.000	0.000	0.000	0.000
8	A	50	ASP	-1	-0.842	-0.916	15.499	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	51	TYR	0	-0.124	-0.075	15.907	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	52	LYS	1	0.927	0.986	17.295	0.263	0.263	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.921	0.975	18.954	0.175	0.175	0.000	0.000	0.000	0.000
12	A	54	ILE	0	-0.027	0.007	20.740	0.025	0.025	0.000	0.000	0.000	0.000
13	A	55	ARG	1	0.939	0.960	21.455	0.130	0.130	0.000	0.000	0.000	0.000
14	A	56	GLU	-1	-0.862	-0.948	23.432	-0.160	-0.160	0.000	0.000	0.000	0.000
15	A	57	GLN	0	-0.043	-0.022	16.032	0.005	0.005	0.000	0.000	0.000	0.000
16	A	58	GLU	-1	-0.929	-0.961	17.412	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	59	TYR	0	-0.013	-0.018	14.093	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	60	TYR	0	-0.011	-0.087	11.951	0.035	0.035	0.000	0.000	0.000	0.000
19	A	61	LEU	0	0.005	0.034	12.042	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	62	VAL	0	-0.005	-0.010	6.593	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	63	LYS	1	0.902	0.969	9.555	0.228	0.228	0.000	0.000	0.000	0.000
22	A	64	TRP	0	-0.028	-0.019	3.110	-1.323	-0.518	0.193	-0.460	-0.538	-0.004
23	A	65	ARG	1	0.936	0.957	5.346	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	66	GLY	0	-0.040	-0.023	5.661	0.174	0.174	0.000	0.000	0.000	0.000
25	A	67	TYR	0	0.002	0.023	5.457	0.092	0.092	0.000	0.000	0.000	0.000
26	A	68	PRO	0	0.035	-0.002	9.639	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	69	ASP	-1	-0.834	-0.910	12.447	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.040	-0.031	14.401	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	71	GLU	-1	-0.936	-0.954	11.468	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	72	SER	0	-0.054	-0.016	10.531	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	73	THR	0	0.031	0.011	8.816	0.031	0.031	0.000	0.000	0.000	0.000
32	A	74	TRP	0	-0.020	-0.026	10.572	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.811	-0.913	7.535	-0.733	-0.733	0.000	0.000	0.000	0.000
34	A	76	PRO	0	-0.018	0.011	10.609	0.034	0.034	0.000	0.000	0.000	0.000
35	A	77	ARG	1	0.940	0.938	11.419	0.430	0.430	0.000	0.000	0.000	0.000
36	A	78	GLN	0	0.026	0.011	12.060	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	79	ASN	0	-0.009	0.012	7.595	0.051	0.051	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.022	0.005	7.157	-0.398	-0.398	0.000	0.000	0.000	0.000
39	A	81	LYS	1	1.026	1.010	3.812	2.150	2.240	-0.001	-0.024	-0.065	0.000
40	A	82	CYS	0	-0.008	0.008	8.983	0.174	0.174	0.000	0.000	0.000	0.000
41	A	83	VAL	0	0.056	0.010	10.469	0.085	0.085	0.000	0.000	0.000	0.000
42	A	84	ARG	1	0.935	0.964	14.060	0.202	0.202	0.000	0.000	0.000	0.000
43	A	85	ILE	0	0.077	0.046	11.730	0.048	0.048	0.000	0.000	0.000	0.000
44	A	86	LEU	0	0.030	0.021	12.166	0.036	0.036	0.000	0.000	0.000	0.000
45	A	87	LYS	1	0.914	0.967	15.318	0.256	0.256	0.000	0.000	0.000	0.000
46	A	88	GLN	0	-0.021	-0.017	17.745	0.027	0.027	0.000	0.000	0.000	0.000
47	A	89	PHE	0	0.058	0.034	16.262	0.017	0.017	0.000	0.000	0.000	0.000
48	A	90	HIS	0	0.065	0.083	17.969	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	91	LYS	1	0.815	0.899	20.639	0.157	0.157	0.000	0.000	0.000	0.000
50	A	92	ASP	-1	-0.813	-0.887	21.117	-0.148	-0.148	0.000	0.000	0.000	0.000
51	A	93	LEU	0	0.018	0.009	21.137	0.016	0.016	0.000	0.000	0.000	0.000
52	A	94	GLU	-1	-0.849	-0.910	23.587	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	95	ARG	1	0.867	0.905	24.632	0.136	0.136	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.893	-0.909	26.431	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	97	LEU	0	0.038	0.008	25.612	0.009	0.009	0.000	0.000	0.000	0.000
56	A	98	LEU	0	-0.004	0.002	29.362	0.009	0.009	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.938	0.963	28.361	0.101	0.101	0.000	0.000	0.000	0.000
58	A	100	ARG	1	0.840	0.891	27.526	0.117	0.117	0.000	0.000	0.000	0.000
59	A	101	HIS	0	-0.015	-0.006	33.573	0.002	0.002	0.000	0.000	0.000	0.000
60	A	102	HIS	0	-0.001	-0.006	35.298	0.006	0.006	0.000	0.000	0.000	0.000
61	A	103	ARG	1	0.862	0.945	36.792	0.071	0.071	0.000	0.000	0.000	0.000
62	A	104	SER	0	0.013	0.029	37.647	0.004	0.004	0.000	0.000	0.000	0.000

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