FMO DATABASE

FMODB ID: R5618

Calculation Name: 2J9V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q02767

Base Structure: X-ray

Registration Date: 2023-06-19

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-774046.604644
FMO2-HF: Nuclear repulsion	734070.668806
FMO2-HF: Total energy	-39975.935838
FMO2-MP2: Total energy	-40094.389255

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:144:HIS)

Summations of interaction energy for fragment #1(A:144:HIS)

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.
-22.855	-17.186	5.526	-3.857	-7.339	-0.007

Interaction energy analysis for fragmet #1(A:144:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.006

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

Sort

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	146	HIS	1	0.844	0.899	2.633	-7.410	-2.729	2.548	-2.655	-4.575	0.009
4	A	147	MET	0	-0.062	-0.017	5.512	1.576	1.576	0.000	0.000	0.000	0.000
5	A	148	PHE	0	0.036	0.022	8.203	0.639	0.639	0.000	0.000	0.000	0.000
6	A	149	ASN	0	-0.042	-0.021	9.818	0.081	0.081	0.000	0.000	0.000	0.000
7	A	150	ALA	0	0.068	0.018	10.818	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.948	0.970	11.908	0.269	0.269	0.000	0.000	0.000	0.000
9	A	152	TYR	0	0.061	0.029	15.120	0.041	0.041	0.000	0.000	0.000	0.000
10	A	153	VAL	0	0.056	0.033	10.330	0.051	0.051	0.000	0.000	0.000	0.000
11	A	154	ALA	0	-0.021	0.011	13.589	0.012	0.012	0.000	0.000	0.000	0.000
12	A	155	GLU	-1	-0.868	-0.933	15.569	-0.525	-0.525	0.000	0.000	0.000	0.000
13	A	156	ALA	0	0.019	0.015	16.109	0.043	0.043	0.000	0.000	0.000	0.000
14	A	157	THR	0	-0.018	-0.018	14.558	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	158	GLY	0	0.015	0.011	17.165	0.065	0.065	0.000	0.000	0.000	0.000
16	A	159	ASN	0	-0.007	-0.009	20.406	0.097	0.097	0.000	0.000	0.000	0.000
17	A	160	PHE	0	0.011	-0.007	17.171	0.041	0.041	0.000	0.000	0.000	0.000
18	A	161	ILE	0	0.004	0.004	18.911	0.044	0.044	0.000	0.000	0.000	0.000
19	A	162	THR	0	-0.013	-0.014	22.517	0.063	0.063	0.000	0.000	0.000	0.000
20	A	163	VAL	0	-0.005	-0.006	24.984	0.043	0.043	0.000	0.000	0.000	0.000
21	A	164	MET	0	-0.030	-0.011	20.597	0.031	0.031	0.000	0.000	0.000	0.000
22	A	165	ASP	-1	-0.833	-0.915	26.237	-0.412	-0.412	0.000	0.000	0.000	0.000
23	A	166	ALA	0	0.002	0.003	28.255	0.033	0.033	0.000	0.000	0.000	0.000
24	A	167	LEU	0	-0.009	-0.010	28.565	0.025	0.025	0.000	0.000	0.000	0.000
25	A	168	LYS	1	0.812	0.909	25.339	0.483	0.483	0.000	0.000	0.000	0.000
26	A	169	LEU	0	-0.063	-0.027	31.968	0.024	0.024	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.064	-0.030	34.405	0.013	0.013	0.000	0.000	0.000	0.000
28	A	171	TYR	0	-0.044	-0.013	33.367	0.012	0.012	0.000	0.000	0.000	0.000
29	A	172	ASN	0	0.040	-0.007	34.618	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	173	ALA	0	0.045	0.045	37.005	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.856	0.924	36.942	0.242	0.242	0.000	0.000	0.000	0.000
32	A	175	ASP	-1	-0.918	-0.974	36.283	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	176	GLN	0	0.047	0.034	35.524	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	177	LEU	0	0.016	0.011	31.420	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	178	HIS	0	-0.008	-0.001	31.356	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	179	PRO	0	-0.024	-0.015	31.439	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	180	LEU	0	0.031	0.012	28.661	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	181	LEU	0	0.023	0.013	26.052	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	182	ALA	0	-0.014	0.001	26.565	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	183	GLU	-1	-0.763	-0.873	23.986	-0.540	-0.540	0.000	0.000	0.000	0.000
41	A	184	LEU	0	0.010	0.033	20.744	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	185	LEU	0	0.014	0.010	21.866	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	186	ILE	0	-0.047	-0.024	22.430	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.031	-0.028	19.913	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	188	ILE	0	0.002	-0.004	17.715	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	189	ASN	0	-0.030	-0.017	17.664	-0.135	-0.135	0.000	0.000	0.000	0.000
47	A	190	ARG	1	0.740	0.855	18.902	0.582	0.582	0.000	0.000	0.000	0.000
48	A	191	VAL	0	-0.062	-0.021	13.041	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	192	THR	0	0.011	-0.019	13.793	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	193	ARG	1	0.941	0.973	15.904	0.784	0.784	0.000	0.000	0.000	0.000
51	A	194	ASP	-1	-0.840	-0.881	14.335	-1.443	-1.443	0.000	0.000	0.000	0.000
52	A	195	ASP	-1	-0.873	-0.921	17.763	-0.767	-0.767	0.000	0.000	0.000	0.000
53	A	196	PHE	0	-0.001	0.004	15.584	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.835	-0.924	17.577	-0.798	-0.798	0.000	0.000	0.000	0.000
55	A	198	ASN	0	-0.044	-0.054	19.346	0.029	0.029	0.000	0.000	0.000	0.000
56	A	199	ARG	1	0.803	0.903	18.767	0.974	0.974	0.000	0.000	0.000	0.000
57	A	200	SER	0	0.016	-0.031	21.512	0.060	0.060	0.000	0.000	0.000	0.000
58	A	201	LYS	1	0.856	0.932	24.653	0.554	0.554	0.000	0.000	0.000	0.000
59	A	202	LEU	0	0.017	0.006	22.139	0.047	0.047	0.000	0.000	0.000	0.000
60	A	203	ILE	0	-0.009	0.005	25.022	0.044	0.044	0.000	0.000	0.000	0.000
61	A	204	ASP	-1	-0.839	-0.913	28.055	-0.425	-0.425	0.000	0.000	0.000	0.000
62	A	205	TRP	0	-0.044	-0.050	28.294	0.058	0.058	0.000	0.000	0.000	0.000
63	A	206	ILE	0	0.013	0.021	27.296	0.033	0.033	0.000	0.000	0.000	0.000
64	A	207	VAL	0	-0.061	-0.034	31.332	0.035	0.035	0.000	0.000	0.000	0.000
65	A	208	ARG	1	0.909	0.964	33.780	0.340	0.340	0.000	0.000	0.000	0.000
66	A	209	ILE	0	0.060	0.026	31.775	0.022	0.022	0.000	0.000	0.000	0.000
67	A	210	ASN	0	-0.016	-0.021	35.331	0.026	0.026	0.000	0.000	0.000	0.000
68	A	211	LYS	1	0.873	0.941	37.066	0.302	0.302	0.000	0.000	0.000	0.000
69	A	212	LEU	0	-0.005	0.036	38.023	0.009	0.009	0.000	0.000	0.000	0.000
70	A	213	SER	0	-0.033	-0.013	41.150	0.005	0.005	0.000	0.000	0.000	0.000
71	A	214	ILE	0	-0.009	-0.023	43.305	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	215	GLY	0	0.001	0.000	43.931	0.009	0.009	0.000	0.000	0.000	0.000
73	A	216	ASP	-1	-0.874	-0.929	43.041	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.044	-0.039	40.062	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	218	LEU	0	-0.036	-0.011	33.825	0.001	0.001	0.000	0.000	0.000	0.000
76	A	219	THR	0	0.007	0.007	38.155	0.006	0.006	0.000	0.000	0.000	0.000
77	A	220	GLU	-1	-0.845	-0.943	37.748	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	221	THR	0	-0.131	-0.078	36.720	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.042	0.019	34.827	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	223	ILE	0	0.030	0.028	33.152	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	224	ARG	1	0.926	0.963	31.543	0.263	0.263	0.000	0.000	0.000	0.000
82	A	225	GLU	-1	-0.860	-0.928	30.297	-0.351	-0.351	0.000	0.000	0.000	0.000
83	A	226	LEU	0	0.037	0.023	27.971	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	227	LEU	0	0.008	0.005	26.388	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	228	PHE	0	-0.005	0.002	25.619	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	229	ASP	-1	-0.795	-0.898	24.559	-0.582	-0.582	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.036	-0.020	23.190	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	231	GLU	-1	-0.880	-0.935	21.188	-0.711	-0.711	0.000	0.000	0.000	0.000
89	A	232	LEU	0	-0.028	-0.006	19.824	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	233	ALA	0	0.012	0.024	19.062	-0.114	-0.114	0.000	0.000	0.000	0.000
91	A	234	TYR	0	-0.013	-0.010	14.412	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	235	LYS	1	0.854	0.907	15.331	0.601	0.601	0.000	0.000	0.000	0.000
93	A	236	SER	0	-0.003	-0.012	14.332	-0.180	-0.180	0.000	0.000	0.000	0.000
94	A	237	PHE	0	-0.018	-0.010	13.459	-0.182	-0.182	0.000	0.000	0.000	0.000
95	A	238	TYR	0	-0.027	-0.018	10.101	-0.422	-0.422	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.025	-0.009	9.514	-0.559	-0.559	0.000	0.000	0.000	0.000
97	A	240	LEU	0	-0.019	-0.005	9.582	-0.204	-0.204	0.000	0.000	0.000	0.000
98	A	241	LEU	0	-0.066	-0.024	7.304	-0.431	-0.431	0.000	0.000	0.000	0.000
99	A	242	ASP	-1	-0.842	-0.893	2.331	-13.550	-12.562	2.978	-1.202	-2.764	-0.016

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:HIS)