FMO DATABASE

FMODB ID: J37J9

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	OptHSide
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	-663843.022265
FMO2-HF: Nuclear repulsion	626831.874347
FMO2-HF: Total energy	-37011.147918
FMO2-MP2: Total energy	-37119.472854

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.
-10.656	-5.553	5.79	-3.695	-7.198	0.018

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 : 0.005 / q_NPA : -0.002

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	0.008	0.017	2.298	-11.395	-6.753	5.780	-3.569	-6.852	0.017
4	A	-2	HIS	0	-0.047	-0.022	4.214	-3.225	-2.912	0.011	-0.119	-0.205	0.001
5	A	-1	HIS	0	0.011	-0.007	3.913	-0.128	0.020	-0.001	-0.007	-0.141	0.000
6	A	0	HIS	0	0.024	0.003	8.992	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.021	0.001	12.659	0.085	0.085	0.000	0.000	0.000	0.000
8	A	2	ASP	-1	-0.815	-0.897	10.721	0.319	0.319	0.000	0.000	0.000	0.000
9	A	3	LEU	0	0.031	0.022	9.812	0.013	0.013	0.000	0.000	0.000	0.000
10	A	4	VAL	0	-0.051	-0.029	12.027	0.029	0.029	0.000	0.000	0.000	0.000
11	A	5	GLU	-1	-0.849	-0.930	15.611	0.180	0.180	0.000	0.000	0.000	0.000
12	A	6	LYS	1	0.845	0.938	11.517	-0.415	-0.415	0.000	0.000	0.000	0.000
13	A	7	VAL	0	0.019	0.005	14.544	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	8	LYS	1	0.774	0.868	16.605	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	9	GLU	-1	-0.852	-0.918	15.685	0.419	0.419	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.006	0.006	15.080	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	11	CYS	0	-0.087	-0.060	18.222	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	12	LEU	0	0.018	0.012	21.602	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	13	GLU	-1	-0.934	-0.934	17.284	0.427	0.427	0.000	0.000	0.000	0.000
20	A	14	LEU	0	-0.050	-0.037	19.649	0.018	0.018	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.979	-0.974	23.198	0.187	0.187	0.000	0.000	0.000	0.000
22	A	16	GLU	-1	-0.896	-0.942	24.504	0.270	0.270	0.000	0.000	0.000	0.000
23	A	17	GLU	-1	-0.703	-0.840	25.224	0.164	0.164	0.000	0.000	0.000	0.000
24	A	18	ASN	0	-0.001	0.004	27.548	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.017	0.011	22.888	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	20	ALA	0	0.095	0.042	23.438	0.008	0.008	0.000	0.000	0.000	0.000
27	A	21	LYS	1	0.815	0.885	24.419	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.069	-0.027	26.610	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	23	ILE	0	0.058	0.034	20.177	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	24	GLU	-1	-0.841	-0.888	23.654	0.125	0.125	0.000	0.000	0.000	0.000
31	A	25	ARG	1	0.812	0.894	24.814	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	26	PHE	0	0.013	0.005	22.634	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	27	ILE	0	0.025	0.012	20.055	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	28	THR	0	-0.009	-0.001	23.291	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	29	LEU	0	-0.102	-0.042	26.429	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	30	THR	0	-0.060	-0.057	24.280	0.002	0.002	0.000	0.000	0.000	0.000
37	A	31	HIS	0	0.009	0.003	23.610	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	32	GLY	0	-0.029	-0.012	25.570	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	33	ILE	0	0.028	0.013	24.490	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	34	GLU	-1	-0.828	-0.913	20.089	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	35	LYS	1	0.909	0.963	24.107	0.030	0.030	0.000	0.000	0.000	0.000
42	A	36	THR	0	-0.100	-0.053	27.312	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	37	ARG	1	0.887	0.941	25.605	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	38	GLY	0	0.037	0.028	23.292	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.812	-0.900	15.773	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	40	ALA	0	0.035	0.027	17.564	0.036	0.036	0.000	0.000	0.000	0.000
47	A	41	PHE	0	0.053	0.013	18.624	0.050	0.050	0.000	0.000	0.000	0.000
48	A	42	ALA	0	0.019	0.012	20.383	0.035	0.035	0.000	0.000	0.000	0.000
49	A	43	LYS	1	0.871	0.911	12.955	0.169	0.169	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.011	0.010	17.194	0.073	0.073	0.000	0.000	0.000	0.000
51	A	45	SER	0	-0.062	-0.026	18.763	0.035	0.035	0.000	0.000	0.000	0.000
52	A	46	ILE	0	-0.003	-0.007	17.613	0.032	0.032	0.000	0.000	0.000	0.000
53	A	47	TYR	0	0.064	0.027	11.048	0.041	0.041	0.000	0.000	0.000	0.000
54	A	48	GLY	0	0.056	0.033	16.719	0.067	0.067	0.000	0.000	0.000	0.000
55	A	49	PHE	0	-0.028	-0.020	19.388	0.019	0.019	0.000	0.000	0.000	0.000
56	A	50	LEU	0	0.005	-0.002	15.422	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	51	GLU	-1	-0.745	-0.842	15.242	0.826	0.826	0.000	0.000	0.000	0.000
58	A	52	GLY	0	0.004	0.018	17.488	0.004	0.004	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.029	-0.019	20.036	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.018	-0.006	13.969	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	55	THR	0	-0.028	-0.021	17.970	0.034	0.034	0.000	0.000	0.000	0.000
62	A	56	THR	0	-0.066	-0.036	19.486	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	57	LEU	0	0.017	0.015	19.888	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.826	0.914	15.440	-0.926	-0.926	0.000	0.000	0.000	0.000
65	A	59	MET	0	-0.058	-0.023	19.882	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.834	0.916	23.087	-0.401	-0.401	0.000	0.000	0.000	0.000
67	A	61	TYR	0	-0.042	-0.040	21.212	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	62	SER	0	0.001	-0.012	19.956	0.020	0.020	0.000	0.000	0.000	0.000
69	A	63	ASN	0	0.017	0.008	16.390	0.088	0.088	0.000	0.000	0.000	0.000
70	A	64	GLU	-1	-0.786	-0.879	10.848	1.345	1.345	0.000	0.000	0.000	0.000
71	A	65	LYS	1	0.801	0.874	12.069	-0.403	-0.403	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.015	-0.005	12.642	0.108	0.108	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.727	-0.841	11.839	1.153	1.153	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.040	-0.018	7.284	0.262	0.262	0.000	0.000	0.000	0.000
75	A	69	LEU	0	0.015	0.006	8.604	0.344	0.344	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.063	-0.037	10.911	0.029	0.029	0.000	0.000	0.000	0.000
77	A	71	ASN	0	-0.053	-0.048	7.685	0.022	0.022	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.763	-0.846	5.999	2.691	2.691	0.000	0.000	0.000	0.000
79	A	73	VAL	0	-0.011	0.001	8.222	-0.293	-0.293	0.000	0.000	0.000	0.000
80	A	74	LYS	1	0.806	0.905	11.350	-1.105	-1.105	0.000	0.000	0.000	0.000
81	A	75	THR	0	-0.002	-0.027	6.381	0.008	0.008	0.000	0.000	0.000	0.000
82	A	76	ALA	0	-0.028	-0.013	9.435	-0.329	-0.329	0.000	0.000	0.000	0.000
83	A	77	ARG	1	0.624	0.786	10.257	-0.938	-0.938	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.770	-0.894	12.171	0.845	0.845	0.000	0.000	0.000	0.000
85	A	79	GLU	-1	-0.969	-0.969	9.297	-0.450	-0.450	0.000	0.000	0.000	0.000
86	A	80	THR	0	-0.103	-0.066	11.769	-0.180	-0.180	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.892	-0.925	14.312	0.352	0.352	0.000	0.000	0.000	0.000
88	A	82	ALA	0	-0.013	0.021	14.579	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	83	LEU	0	-0.025	-0.023	16.587	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	84	LEU	0	0.010	0.000	15.780	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	85	ARG	1	0.933	0.974	19.647	0.042	0.042	0.000	0.000	0.000	0.000

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