FMO DATABASE

FMODB ID: 1JG1Z

Calculation Name: 2HJM-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	92
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-664152.493741
FMO2-HF: Nuclear repulsion	627122.790953
FMO2-HF: Total energy	-37029.702788
FMO2-MP2: Total energy	-37138.151921

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.
-8.944	-4.216	5.064	-3.334	-6.459	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 : -0.008 / 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	-3	HIS	0	0.034	0.034	2.188	-10.768	-6.352	5.060	-3.263	-6.214	0.014
4	A	-2	HIS	0	-0.013	0.015	4.462	-2.637	-2.448	0.004	-0.067	-0.126	0.000
5	A	-1	HIS	0	0.040	0.005	4.137	-0.206	-0.083	0.000	-0.004	-0.119	0.000
6	A	0	HIS	0	-0.052	-0.030	9.418	-0.172	-0.172	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.057	0.000	13.070	0.068	0.068	0.000	0.000	0.000	0.000
8	A	2	ASP	-1	-0.861	-0.916	10.668	0.302	0.302	0.000	0.000	0.000	0.000
9	A	3	LEU	0	0.021	0.017	10.044	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.044	-0.022	12.481	0.007	0.007	0.000	0.000	0.000	0.000
11	A	5	GLU	-1	-0.883	-0.959	15.992	0.198	0.198	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.878	0.951	11.833	-0.408	-0.408	0.000	0.000	0.000	0.000
13	A	7	VAL	0	0.012	0.004	14.797	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.845	0.917	16.615	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	9	GLU	-1	-0.868	-0.935	15.946	0.335	0.335	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.016	0.000	15.533	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	11	CYS	0	-0.098	-0.054	18.203	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	12	LEU	0	0.013	0.011	21.579	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	13	GLU	-1	-0.921	-0.927	17.299	0.379	0.379	0.000	0.000	0.000	0.000
20	A	14	LEU	0	-0.029	-0.030	20.346	0.015	0.015	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.982	-0.968	23.184	0.178	0.178	0.000	0.000	0.000	0.000
22	A	16	GLU	-1	-0.878	-0.928	24.579	0.269	0.269	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.711	-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	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.019	0.011	23.186	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	20	ALA	0	0.095	0.041	23.521	0.010	0.010	0.000	0.000	0.000	0.000
27	A	21	LYS	1	0.815	0.891	24.493	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.074	-0.038	26.451	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	23	ILE	0	0.065	0.038	20.279	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	24	GLU	-1	-0.871	-0.921	24.129	0.136	0.136	0.000	0.000	0.000	0.000
31	A	25	ARG	1	0.816	0.902	25.271	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	26	PHE	0	0.016	0.006	23.036	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	27	ILE	0	0.018	0.009	20.538	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	28	THR	0	-0.004	0.001	23.756	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	29	LEU	0	-0.098	-0.038	26.868	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	30	THR	0	-0.070	-0.064	24.735	0.003	0.003	0.000	0.000	0.000	0.000
37	A	31	HIS	0	0.012	0.003	24.014	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	32	GLY	0	-0.027	-0.011	25.954	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	33	ILE	0	0.023	0.010	24.980	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	34	GLU	-1	-0.849	-0.921	21.048	0.013	0.013	0.000	0.000	0.000	0.000
41	A	35	LYS	1	0.901	0.963	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	36	THR	0	-0.076	-0.047	27.648	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	37	ARG	1	0.867	0.937	25.932	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	38	GLY	0	0.035	0.029	23.620	0.000	0.000	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.867	-0.948	16.748	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	40	ALA	0	0.034	0.028	17.941	0.039	0.039	0.000	0.000	0.000	0.000
47	A	41	PHE	0	0.058	0.014	19.000	0.049	0.049	0.000	0.000	0.000	0.000
48	A	42	ALA	0	0.033	0.016	20.673	0.031	0.031	0.000	0.000	0.000	0.000
49	A	43	LYS	1	0.940	0.963	12.870	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.012	0.011	17.679	0.073	0.073	0.000	0.000	0.000	0.000
51	A	45	SER	0	-0.058	-0.026	19.237	0.027	0.027	0.000	0.000	0.000	0.000
52	A	46	ILE	0	0.005	-0.004	18.361	0.028	0.028	0.000	0.000	0.000	0.000
53	A	47	TYR	0	0.054	0.034	12.853	0.037	0.037	0.000	0.000	0.000	0.000
54	A	48	GLY	0	0.042	0.024	17.209	0.061	0.061	0.000	0.000	0.000	0.000
55	A	49	PHE	0	-0.031	-0.014	19.476	0.011	0.011	0.000	0.000	0.000	0.000
56	A	50	LEU	0	-0.001	-0.009	15.568	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	51	GLU	-1	-0.749	-0.839	15.425	0.846	0.846	0.000	0.000	0.000	0.000
58	A	52	GLY	0	0.003	0.008	17.514	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.021	-0.020	19.828	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.010	-0.002	13.955	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	55	THR	0	-0.021	-0.004	18.015	0.026	0.026	0.000	0.000	0.000	0.000
62	A	56	THR	0	-0.063	-0.028	19.550	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	57	LEU	0	0.028	0.006	20.215	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.829	0.920	15.503	-0.902	-0.902	0.000	0.000	0.000	0.000
65	A	59	MET	0	-0.059	-0.024	19.966	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.830	0.922	23.124	-0.391	-0.391	0.000	0.000	0.000	0.000
67	A	61	TYR	0	-0.050	-0.055	21.152	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	62	SER	0	-0.003	-0.016	19.934	0.022	0.022	0.000	0.000	0.000	0.000
69	A	63	ASN	0	0.019	0.006	16.962	0.067	0.067	0.000	0.000	0.000	0.000
70	A	64	GLU	-1	-0.782	-0.870	10.805	1.256	1.256	0.000	0.000	0.000	0.000
71	A	65	LYS	1	0.821	0.889	12.062	-0.342	-0.342	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.015	0.000	12.622	0.105	0.105	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.736	-0.846	11.866	1.127	1.127	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.028	-0.017	7.315	0.248	0.248	0.000	0.000	0.000	0.000
75	A	69	LEU	0	0.015	-0.002	8.666	0.329	0.329	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.077	-0.046	10.952	0.042	0.042	0.000	0.000	0.000	0.000
77	A	71	ASN	0	-0.052	-0.048	7.678	0.064	0.064	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.772	-0.862	6.199	3.142	3.142	0.000	0.000	0.000	0.000
79	A	73	VAL	0	0.002	0.008	8.231	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	74	LYS	1	0.825	0.903	11.196	-1.136	-1.136	0.000	0.000	0.000	0.000
81	A	75	THR	0	0.016	-0.024	6.357	0.015	0.015	0.000	0.000	0.000	0.000
82	A	76	ALA	0	-0.015	-0.011	9.515	-0.264	-0.264	0.000	0.000	0.000	0.000
83	A	77	ARG	1	0.796	0.888	10.750	-0.992	-0.992	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.929	-0.967	11.766	0.997	0.997	0.000	0.000	0.000	0.000
85	A	79	GLU	-1	-0.970	-0.971	9.761	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	80	THR	0	-0.101	-0.056	12.121	-0.199	-0.199	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.979	-0.991	14.694	0.405	0.405	0.000	0.000	0.000	0.000
88	A	82	ALA	0	-0.015	0.019	14.877	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	83	LEU	0	-0.015	-0.020	16.875	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	84	LEU	0	-0.005	-0.007	16.101	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	85	ARG	1	0.916	0.941	19.769	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	86	NME	0	0.019	0.035	22.399	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 )