FMO DATABASE

FMODB ID: QNV4Y

Calculation Name: 2H09-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H09

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9F1

Base Structure: X-ray

Registration Date: 2023-09-27

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1074218.950303
FMO2-HF: Nuclear repulsion	1022821.275518
FMO2-HF: Total energy	-51397.674784
FMO2-MP2: Total energy	-51546.794488

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:24:GLU)

Summations of interaction energy for fragment #1(A:24:GLU)

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.
-103.029	-103.323	17.659	-8.334	-9.03	0.089

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.932

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	26	PHE	0	0.029	0.002	3.823	2.987	4.936	-0.015	-1.082	-0.852	0.003
4	A	27	ARG	1	0.883	0.929	6.208	-24.052	-24.052	0.000	0.000	0.000	0.000
5	A	28	GLN	0	0.048	0.024	7.041	1.453	1.453	0.000	0.000	0.000	0.000
6	A	29	VAL	0	0.041	0.026	7.516	-1.118	-1.118	0.000	0.000	0.000	0.000
7	A	30	ARG	1	0.843	0.915	1.758	-102.905	-105.148	17.674	-7.252	-8.178	0.086
8	A	31	GLU	-1	-0.880	-0.940	6.539	25.441	25.441	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.017	-0.006	9.526	-1.824	-1.824	0.000	0.000	0.000	0.000
10	A	33	HIS	0	0.057	0.034	7.571	3.255	3.255	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.838	0.913	6.750	-39.104	-39.104	0.000	0.000	0.000	0.000
12	A	35	ARG	1	0.993	0.990	10.232	-24.276	-24.276	0.000	0.000	0.000	0.000
13	A	36	GLU	-1	-0.742	-0.849	12.726	22.395	22.395	0.000	0.000	0.000	0.000
14	A	37	LEU	0	-0.003	-0.010	9.358	-0.641	-0.641	0.000	0.000	0.000	0.000
15	A	38	ILE	0	-0.101	-0.058	13.177	-0.704	-0.704	0.000	0.000	0.000	0.000
16	A	39	ASP	-1	-0.809	-0.893	15.598	16.429	16.429	0.000	0.000	0.000	0.000
17	A	40	ASP	-1	-0.771	-0.876	16.601	17.144	17.144	0.000	0.000	0.000	0.000
18	A	41	TYR	0	-0.074	-0.054	14.540	-0.724	-0.724	0.000	0.000	0.000	0.000
19	A	42	VAL	0	-0.024	-0.010	18.582	-0.810	-0.810	0.000	0.000	0.000	0.000
20	A	43	GLU	-1	-0.744	-0.872	21.554	12.529	12.529	0.000	0.000	0.000	0.000
21	A	44	LEU	0	0.012	0.025	19.625	-0.663	-0.663	0.000	0.000	0.000	0.000
22	A	45	ILE	0	-0.057	-0.045	21.621	-0.613	-0.613	0.000	0.000	0.000	0.000
23	A	46	SER	0	-0.016	-0.011	24.534	-0.660	-0.660	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.786	-0.898	26.378	11.288	11.288	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.079	-0.030	24.513	-0.348	-0.348	0.000	0.000	0.000	0.000
26	A	49	ILE	0	-0.061	-0.032	28.191	-0.432	-0.432	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.748	0.850	30.134	-11.115	-11.115	0.000	0.000	0.000	0.000
28	A	51	GLU	-1	-0.928	-0.953	30.748	9.425	9.425	0.000	0.000	0.000	0.000
29	A	52	VAL	0	-0.083	-0.050	30.397	-0.249	-0.249	0.000	0.000	0.000	0.000
30	A	53	GLY	0	-0.008	0.019	33.107	-0.164	-0.164	0.000	0.000	0.000	0.000
31	A	54	GLU	-1	-0.840	-0.887	31.031	10.025	10.025	0.000	0.000	0.000	0.000
32	A	55	ALA	0	0.092	0.047	25.530	0.199	0.199	0.000	0.000	0.000	0.000
33	A	56	ARG	1	0.740	0.820	26.512	-10.107	-10.107	0.000	0.000	0.000	0.000
34	A	57	GLN	0	0.020	-0.023	21.444	0.590	0.590	0.000	0.000	0.000	0.000
35	A	58	VAL	0	-0.014	-0.017	21.712	0.617	0.617	0.000	0.000	0.000	0.000
36	A	59	ASP	-1	-0.776	-0.849	23.508	12.032	12.032	0.000	0.000	0.000	0.000
37	A	60	MET	0	0.009	0.026	20.330	0.520	0.520	0.000	0.000	0.000	0.000
38	A	61	ALA	0	-0.034	-0.020	18.786	0.545	0.545	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.000	-0.001	19.584	0.437	0.437	0.000	0.000	0.000	0.000
40	A	63	ARG	1	0.854	0.889	21.964	-11.709	-11.709	0.000	0.000	0.000	0.000
41	A	64	LEU	0	0.002	0.016	16.216	0.283	0.283	0.000	0.000	0.000	0.000
42	A	65	GLY	0	0.011	0.030	17.081	0.762	0.762	0.000	0.000	0.000	0.000
43	A	66	VAL	0	-0.055	-0.020	13.715	0.955	0.955	0.000	0.000	0.000	0.000
44	A	67	SER	0	0.032	0.012	15.581	-0.909	-0.909	0.000	0.000	0.000	0.000
45	A	68	GLN	0	0.084	0.037	16.522	1.417	1.417	0.000	0.000	0.000	0.000
46	A	69	PRO	0	0.015	-0.009	15.815	0.405	0.405	0.000	0.000	0.000	0.000
47	A	70	THR	0	-0.073	-0.045	12.045	1.295	1.295	0.000	0.000	0.000	0.000
48	A	71	VAL	0	0.097	0.062	13.880	0.901	0.901	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.012	0.007	16.577	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.861	0.933	11.427	-26.270	-26.270	0.000	0.000	0.000	0.000
51	A	74	MET	0	0.032	0.027	12.342	1.837	1.837	0.000	0.000	0.000	0.000
52	A	75	LEU	0	0.068	0.032	14.425	-0.394	-0.394	0.000	0.000	0.000	0.000
53	A	76	LYS	1	0.916	0.964	16.403	-17.717	-17.717	0.000	0.000	0.000	0.000
54	A	77	ARG	1	0.935	0.984	8.084	-32.185	-32.185	0.000	0.000	0.000	0.000
55	A	78	LEU	0	0.081	0.024	15.166	-0.205	-0.205	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.011	0.010	17.692	-0.716	-0.716	0.000	0.000	0.000	0.000
57	A	80	THR	0	-0.088	-0.061	16.827	-0.557	-0.557	0.000	0.000	0.000	0.000
58	A	81	MET	0	-0.074	-0.034	14.367	0.374	0.374	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.033	0.036	18.870	-0.409	-0.409	0.000	0.000	0.000	0.000
60	A	83	LEU	0	0.016	0.015	18.342	-0.397	-0.397	0.000	0.000	0.000	0.000
61	A	84	ILE	0	-0.045	-0.025	20.502	-0.294	-0.294	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.901	-0.942	23.296	11.242	11.242	0.000	0.000	0.000	0.000
63	A	86	MET	0	-0.065	-0.046	21.803	0.327	0.327	0.000	0.000	0.000	0.000
64	A	87	ILE	0	0.045	0.033	26.512	-0.272	-0.272	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.034	0.003	30.248	0.023	0.023	0.000	0.000	0.000	0.000
66	A	89	TRP	0	-0.018	-0.020	31.979	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	90	ARG	1	0.904	0.953	31.968	-9.305	-9.305	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.009	0.024	27.936	0.037	0.037	0.000	0.000	0.000	0.000
69	A	92	VAL	0	-0.047	-0.033	23.016	0.138	0.138	0.000	0.000	0.000	0.000
70	A	93	PHE	0	0.043	0.018	26.441	-0.319	-0.319	0.000	0.000	0.000	0.000
71	A	94	LEU	0	-0.014	0.007	23.494	0.562	0.562	0.000	0.000	0.000	0.000
72	A	95	THR	0	0.018	0.004	24.912	-0.422	-0.422	0.000	0.000	0.000	0.000
73	A	96	ALA	0	0.013	0.003	27.265	0.031	0.031	0.000	0.000	0.000	0.000
74	A	97	GLU	-1	-0.897	-0.961	24.830	11.511	11.511	0.000	0.000	0.000	0.000
75	A	98	GLY	0	0.019	0.007	23.344	0.383	0.383	0.000	0.000	0.000	0.000
76	A	99	GLU	-1	-0.789	-0.872	24.292	11.374	11.374	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.778	0.880	25.227	-12.632	-12.632	0.000	0.000	0.000	0.000
78	A	101	LEU	0	-0.017	-0.007	19.760	0.029	0.029	0.000	0.000	0.000	0.000
79	A	102	ALA	0	0.011	0.000	23.721	0.205	0.205	0.000	0.000	0.000	0.000
80	A	103	GLN	0	0.031	0.010	24.634	0.037	0.037	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.782	-0.880	24.693	12.542	12.542	0.000	0.000	0.000	0.000
82	A	105	SER	0	-0.036	-0.014	21.316	0.097	0.097	0.000	0.000	0.000	0.000
83	A	106	ARG	1	0.858	0.928	23.665	-12.021	-12.021	0.000	0.000	0.000	0.000
84	A	107	GLU	-1	-0.914	-0.967	26.817	10.969	10.969	0.000	0.000	0.000	0.000
85	A	108	ARG	1	0.821	0.889	19.935	-15.419	-15.419	0.000	0.000	0.000	0.000
86	A	109	HIS	0	-0.041	-0.031	21.358	0.166	0.166	0.000	0.000	0.000	0.000
87	A	110	GLN	0	-0.048	-0.031	25.912	-0.626	-0.626	0.000	0.000	0.000	0.000
88	A	111	ILE	0	-0.029	0.007	29.007	-0.452	-0.452	0.000	0.000	0.000	0.000
89	A	112	VAL	0	0.011	0.008	25.035	-0.292	-0.292	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.758	-0.845	28.406	10.150	10.150	0.000	0.000	0.000	0.000
91	A	114	ASN	0	-0.068	-0.060	30.233	-0.610	-0.610	0.000	0.000	0.000	0.000
92	A	115	PHE	0	0.021	0.021	30.353	-0.316	-0.316	0.000	0.000	0.000	0.000
93	A	116	LEU	0	-0.001	-0.004	27.519	-0.278	-0.278	0.000	0.000	0.000	0.000
94	A	117	LEU	0	-0.020	-0.010	32.177	-0.284	-0.284	0.000	0.000	0.000	0.000
95	A	118	VAL	0	-0.054	-0.014	35.357	-0.292	-0.292	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.063	-0.032	32.489	-0.234	-0.234	0.000	0.000	0.000	0.000
97	A	120	GLY	0	-0.040	-0.004	36.209	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	121	VAL	0	-0.058	-0.021	31.158	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	122	SER	0	0.020	0.002	34.508	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	123	PRO	0	0.042	-0.008	33.410	0.275	0.275	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.979	-0.972	30.781	10.080	10.080	0.000	0.000	0.000	0.000
102	A	125	ILE	0	-0.012	-0.010	28.832	0.365	0.365	0.000	0.000	0.000	0.000
103	A	126	ALA	0	0.009	0.008	28.582	0.394	0.394	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.863	0.899	27.978	-9.942	-9.942	0.000	0.000	0.000	0.000
105	A	128	ARG	1	0.930	0.971	24.634	-11.638	-11.638	0.000	0.000	0.000	0.000
106	A	129	ASP	-1	-0.883	-0.958	24.094	12.640	12.640	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.004	-0.010	23.778	0.490	0.490	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.988	-0.982	20.813	15.031	15.031	0.000	0.000	0.000	0.000
109	A	132	GLY	0	-0.023	-0.008	19.526	0.814	0.814	0.000	0.000	0.000	0.000
110	A	133	MET	0	-0.056	-0.030	19.128	0.604	0.604	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.775	-0.887	20.097	16.306	16.306	0.000	0.000	0.000	0.000
112	A	135	HIS	1	0.820	0.898	16.328	-18.003	-18.003	0.000	0.000	0.000	0.000
113	A	136	HIS	0	-0.162	-0.082	13.336	1.241	1.241	0.000	0.000	0.000	0.000
114	A	137	VAL	0	-0.047	-0.008	18.174	-0.625	-0.625	0.000	0.000	0.000	0.000
115	A	138	SER	0	-0.047	-0.034	21.864	0.071	0.071	0.000	0.000	0.000	0.000
116	A	139	GLU	-1	-0.877	-0.952	22.844	12.179	12.179	0.000	0.000	0.000	0.000
117	A	140	GLU	-1	-0.921	-0.958	25.466	10.697	10.697	0.000	0.000	0.000	0.000
118	A	141	THR	0	-0.036	-0.010	25.245	-0.214	-0.214	0.000	0.000	0.000	0.000
119	A	142	LEU	0	0.035	0.028	25.799	-0.336	-0.336	0.000	0.000	0.000	0.000
120	A	143	ASP	-1	-0.823	-0.896	27.824	10.240	10.240	0.000	0.000	0.000	0.000
121	A	144	ALA	0	-0.060	-0.033	30.427	-0.429	-0.429	0.000	0.000	0.000	0.000
122	A	145	PHE	0	-0.040	-0.027	25.985	-0.246	-0.246	0.000	0.000	0.000	0.000
123	A	146	ARG	1	0.835	0.895	29.523	-10.895	-10.895	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.042	-0.017	33.615	-0.353	-0.353	0.000	0.000	0.000	0.000
125	A	148	PHE	0	-0.010	0.014	35.220	-0.383	-0.383	0.000	0.000	0.000	0.000
126	A	149	THR	0	0.008	-0.004	37.020	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	150	GLN	0	-0.102	-0.042	39.555	-0.319	-0.319	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)