FMO DATABASE

FMODB ID: N1J5Q

Calculation Name: 2HJM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HJM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1N0

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	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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-663066.802182
FMO2-HF: Nuclear repulsion	626056.272783
FMO2-HF: Total energy	-37010.529399
FMO2-MP2: Total energy	-37118.871511

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:-5:HIS)

Summations of interaction energy for fragment #1(A:-5: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.
-9.068	-4.246	5.073	-3.376	-6.518	0.014

Interaction energy analysis for fragmet #1(A:-5:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.007

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	-3	HIS	0	0.034	0.034	2.188	-10.969	-6.461	5.071	-3.306	-6.272	0.014
4	A	-2	HIS	0	-0.012	0.015	4.462	-2.496	-2.307	0.003	-0.067	-0.125	0.000
5	A	-1	HIS	0	0.039	0.005	4.127	-0.208	-0.083	-0.001	-0.003	-0.121	0.000
6	A	0	HIS	0	-0.050	-0.028	9.411	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.054	-0.001	13.061	0.067	0.067	0.000	0.000	0.000	0.000
8	A	2	ASP	-1	-0.860	-0.916	10.682	0.314	0.314	0.000	0.000	0.000	0.000
9	A	3	LEU	0	0.020	0.017	10.043	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.045	-0.023	12.481	0.008	0.008	0.000	0.000	0.000	0.000
11	A	5	GLU	-1	-0.882	-0.959	16.002	0.200	0.200	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.873	0.950	11.834	-0.415	-0.415	0.000	0.000	0.000	0.000
13	A	7	VAL	0	0.020	0.007	14.800	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.842	0.916	16.615	-0.231	-0.231	0.000	0.000	0.000	0.000
15	A	9	GLU	-1	-0.870	-0.935	15.946	0.333	0.333	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.018	-0.001	15.533	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	11	CYS	0	-0.095	-0.053	18.203	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	12	LEU	0	0.013	0.011	21.579	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	13	GLU	-1	-0.922	-0.928	17.298	0.373	0.373	0.000	0.000	0.000	0.000
20	A	14	LEU	0	-0.030	-0.030	20.346	0.014	0.014	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.981	-0.967	23.184	0.177	0.177	0.000	0.000	0.000	0.000
22	A	16	GLU	-1	-0.877	-0.928	24.578	0.266	0.266	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.712	-0.839	25.234	0.166	0.166	0.000	0.000	0.000	0.000
24	A	18	ASN	0	0.003	0.002	27.548	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.021	0.011	23.186	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	20	ALA	0	0.094	0.041	23.521	0.010	0.010	0.000	0.000	0.000	0.000
27	A	21	LYS	1	0.812	0.891	24.493	-0.153	-0.153	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.076	-0.038	26.451	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	23	ILE	0	0.067	0.038	20.279	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	24	GLU	-1	-0.873	-0.922	24.127	0.137	0.137	0.000	0.000	0.000	0.000
31	A	25	ARG	1	0.817	0.901	25.269	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	26	PHE	0	0.014	0.005	23.019	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	27	ILE	0	0.020	0.010	20.531	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	28	THR	0	-0.004	0.001	23.747	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	29	LEU	0	-0.099	-0.039	26.860	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	30	THR	0	-0.068	-0.064	24.720	0.003	0.003	0.000	0.000	0.000	0.000
37	A	31	HIS	0	0.012	0.004	24.002	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	32	GLY	0	-0.027	-0.010	25.940	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	33	ILE	0	0.024	0.011	24.959	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	34	GLU	-1	-0.849	-0.921	21.033	0.016	0.016	0.000	0.000	0.000	0.000
41	A	35	LYS	1	0.900	0.962	24.456	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	36	THR	0	-0.074	-0.047	27.629	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	37	ARG	1	0.866	0.937	25.907	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	38	GLY	0	0.035	0.029	23.595	0.000	0.000	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.869	-0.948	16.731	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	40	ALA	0	0.033	0.028	17.913	0.037	0.037	0.000	0.000	0.000	0.000
47	A	41	PHE	0	0.059	0.014	18.972	0.048	0.048	0.000	0.000	0.000	0.000
48	A	42	ALA	0	0.032	0.015	20.653	0.030	0.030	0.000	0.000	0.000	0.000
49	A	43	LYS	1	0.938	0.963	12.847	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.017	0.013	17.655	0.071	0.071	0.000	0.000	0.000	0.000
51	A	45	SER	0	-0.058	-0.027	19.210	0.026	0.026	0.000	0.000	0.000	0.000
52	A	46	ILE	0	0.000	-0.004	18.345	0.026	0.026	0.000	0.000	0.000	0.000
53	A	47	TYR	0	0.055	0.035	12.836	0.034	0.034	0.000	0.000	0.000	0.000
54	A	48	GLY	0	0.040	0.023	17.204	0.060	0.060	0.000	0.000	0.000	0.000
55	A	49	PHE	0	-0.033	-0.015	19.476	0.011	0.011	0.000	0.000	0.000	0.000
56	A	50	LEU	0	0.001	-0.008	15.564	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	51	GLU	-1	-0.742	-0.837	15.425	0.835	0.835	0.000	0.000	0.000	0.000
58	A	52	GLY	0	-0.004	0.005	17.514	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.018	-0.019	19.828	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.006	-0.003	13.955	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	55	THR	0	-0.018	-0.003	18.015	0.025	0.025	0.000	0.000	0.000	0.000
62	A	56	THR	0	-0.063	-0.028	19.549	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	57	LEU	0	0.027	0.006	20.214	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.829	0.920	15.507	-0.891	-0.891	0.000	0.000	0.000	0.000
65	A	59	MET	0	-0.060	-0.026	19.966	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.830	0.922	23.123	-0.384	-0.384	0.000	0.000	0.000	0.000
67	A	61	TYR	0	-0.049	-0.055	21.151	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	62	SER	0	-0.004	-0.016	19.934	0.020	0.020	0.000	0.000	0.000	0.000
69	A	63	ASN	0	0.020	0.007	16.962	0.063	0.063	0.000	0.000	0.000	0.000
70	A	64	GLU	-1	-0.783	-0.871	10.814	1.227	1.227	0.000	0.000	0.000	0.000
71	A	65	LYS	1	0.822	0.889	12.062	-0.346	-0.346	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.015	0.000	12.621	0.103	0.103	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.735	-0.846	11.864	1.108	1.108	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.030	-0.019	7.307	0.235	0.235	0.000	0.000	0.000	0.000
75	A	69	LEU	0	0.013	-0.003	8.665	0.327	0.327	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.075	-0.044	10.951	0.044	0.044	0.000	0.000	0.000	0.000
77	A	71	ASN	0	-0.052	-0.048	7.676	0.057	0.057	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.772	-0.862	6.199	3.114	3.114	0.000	0.000	0.000	0.000
79	A	73	VAL	0	0.002	0.008	8.231	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	74	LYS	1	0.828	0.903	11.195	-1.123	-1.123	0.000	0.000	0.000	0.000
81	A	75	THR	0	0.015	-0.025	6.357	0.010	0.010	0.000	0.000	0.000	0.000
82	A	76	ALA	0	-0.017	-0.011	9.514	-0.253	-0.253	0.000	0.000	0.000	0.000
83	A	77	ARG	1	0.800	0.889	10.721	-0.975	-0.975	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.931	-0.968	11.765	0.988	0.988	0.000	0.000	0.000	0.000
85	A	79	GLU	-1	-0.971	-0.972	9.726	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	80	THR	0	-0.099	-0.055	12.084	-0.193	-0.193	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.975	-0.990	14.661	0.401	0.401	0.000	0.000	0.000	0.000
88	A	82	ALA	0	-0.017	0.018	14.839	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	83	LEU	0	-0.020	-0.022	16.837	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	84	LEU	0	0.006	0.000	16.066	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	85	ARG	1	0.930	0.972	19.732	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:HIS)