FMO DATABASE

FMODB ID: G58V1

Calculation Name: 2QHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHE

Chain ID: A

ChEMBL ID:

UniProt ID: P48650

Base Structure: X-ray

Registration Date: 2023-09-22

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1034427.908866
FMO2-HF: Nuclear repulsion	982635.566439
FMO2-HF: Total energy	-51792.342427
FMO2-MP2: Total energy	-51931.878355

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:1:SER)

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

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.
-52.668	-77.569	88.15	-34.129	-29.122	-0.122

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.028

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

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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	VAL	0	-0.031	-0.002	2.506	-7.719	-2.144	1.044	-3.118	-3.501	0.025
4	A	4	GLU	-1	-0.742	-0.847	1.605	-27.302	-51.626	49.172	-17.495	-7.353	-0.122
5	A	5	LEU	0	0.036	0.039	3.791	2.394	2.832	-0.001	-0.127	-0.310	0.000
6	A	6	GLY	0	0.029	-0.010	5.411	1.470	1.470	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.926	0.981	7.313	1.476	1.476	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.013	0.015	6.246	0.631	0.631	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.011	0.019	9.344	0.415	0.415	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.008	0.011	11.475	0.251	0.251	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.042	-0.016	12.063	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.790	-0.864	13.334	-0.724	-0.724	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.030	-0.038	15.125	0.124	0.124	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.000	0.016	16.715	0.078	0.078	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.869	0.938	16.831	0.491	0.491	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.051	0.022	13.832	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.035	0.011	9.720	0.081	0.081	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.005	0.046	12.622	0.056	0.056	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.002	-0.022	14.562	0.029	0.029	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.045	-0.024	16.704	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.091	0.018	13.701	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.010	-0.013	11.780	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.005	-0.008	14.074	0.029	0.029	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.089	-0.059	16.986	0.039	0.039	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.025	-0.023	18.651	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	CYS	0	-0.057	-0.014	20.965	0.031	0.031	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.038	0.011	16.945	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.098	-0.019	13.830	-0.230	-0.230	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.013	-0.005	11.915	0.064	0.064	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.058	-0.034	12.906	0.037	0.037	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.042	0.035	14.304	0.032	0.032	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.919	-0.970	17.503	-0.319	-0.319	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.775	0.884	19.970	0.194	0.194	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.042	0.055	22.728	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.029	-0.030	24.597	0.026	0.026	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.000	-0.016	21.917	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.029	-0.008	23.440	0.020	0.020	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.768	-0.873	22.652	-0.370	-0.370	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.012	-0.020	22.499	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.030	0.013	17.790	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.710	-0.863	17.883	-0.510	-0.510	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.947	0.981	18.623	0.323	0.323	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.102	-0.016	14.742	0.143	0.143	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.024	0.038	14.384	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.008	-0.006	15.640	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.067	-0.039	7.244	0.351	0.351	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.033	0.012	11.225	-0.107	-0.107	0.000	0.000	0.000	0.000
48	A	133	CYS	0	-0.011	-0.016	12.803	0.020	0.020	0.000	0.000	0.000	0.000
49	A	51	CYS	0	-0.043	-0.007	7.531	0.180	0.180	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.048	-0.062	4.949	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.856	-0.916	10.429	-0.344	-0.344	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.167	-0.076	13.248	0.104	0.104	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.105	-0.067	8.096	0.034	0.034	0.000	0.000	0.000	0.000
54	A	59	PRO	0	0.045	0.025	11.079	0.045	0.045	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.898	-0.951	13.476	0.075	0.075	0.000	0.000	0.000	0.000
56	A	61	CYS	0	-0.045	-0.003	8.300	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	67	SER	0	0.040	0.003	6.586	-0.279	-0.279	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.025	-0.008	4.698	0.264	0.562	-0.001	-0.056	-0.242	0.000
59	A	69	LYS	1	1.007	0.997	2.430	-4.120	-1.537	2.091	-2.359	-2.316	-0.024
60	A	70	THR	0	0.009	0.012	2.393	-1.773	-0.711	3.490	-2.095	-2.457	-0.026
61	A	71	ASP	-1	-0.902	-0.938	2.917	2.597	2.801	0.780	-0.057	-0.927	-0.005
62	A	72	ARG	1	0.879	0.929	1.750	-12.489	-22.933	25.902	-6.675	-8.783	0.032
63	A	73	TYR	0	-0.067	-0.092	1.810	0.711	-0.333	5.638	-1.807	-2.787	-0.001
64	A	74	LYS	1	0.899	0.972	5.359	-0.633	-0.666	-0.001	-0.002	0.036	0.000
65	A	75	TYR	0	-0.021	-0.046	6.703	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.932	1.002	9.714	0.425	0.425	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.785	0.863	12.970	0.738	0.738	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.902	-0.942	15.457	-0.297	-0.297	0.000	0.000	0.000	0.000
69	A	79	ASN	0	0.030	-0.004	18.854	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.010	0.009	19.251	0.001	0.001	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.846	-0.909	16.313	-0.642	-0.642	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.017	-0.006	10.259	0.035	0.035	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.025	0.006	13.303	0.013	0.013	0.000	0.000	0.000	0.000
74	A	84	CYS	0	-0.032	-0.001	5.471	-0.892	-0.892	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.859	-0.955	10.668	-0.291	-0.291	0.000	0.000	0.000	0.000
76	A	86	ASN	0	-0.044	-0.020	8.501	0.034	0.034	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.054	0.030	11.680	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.001	-0.015	11.182	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	90	SER	0	0.101	0.027	11.310	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	92	LYS	1	0.900	0.961	6.549	-1.549	-1.549	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.812	0.899	6.890	0.202	0.202	0.000	0.000	0.000	0.000
82	A	94	ARG	1	0.925	0.958	9.224	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	95	ILE	0	0.061	0.047	3.189	-0.620	-0.204	0.031	-0.132	-0.315	0.000
84	A	97	GLU	-1	-0.810	-0.907	6.277	-0.991	-0.991	0.000	0.000	0.000	0.000
85	A	99	ASP	-1	-0.739	-0.829	3.578	-8.023	-7.655	0.005	-0.206	-0.167	-0.001
86	A	100	LYS	1	0.859	0.924	7.241	1.150	1.150	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.033	-0.010	10.022	0.209	0.209	0.000	0.000	0.000	0.000
88	A	102	VAL	0	0.037	0.023	9.214	0.185	0.185	0.000	0.000	0.000	0.000
89	A	103	ALA	0	-0.009	-0.011	10.118	0.179	0.179	0.000	0.000	0.000	0.000
90	A	104	VAL	0	-0.010	-0.012	11.952	0.217	0.217	0.000	0.000	0.000	0.000
91	A	106	LEU	0	0.041	0.007	12.786	0.119	0.119	0.000	0.000	0.000	0.000
92	A	107	ARG	1	0.869	0.937	16.399	0.751	0.751	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.871	0.932	18.240	0.525	0.525	0.000	0.000	0.000	0.000
94	A	109	ASN	0	-0.001	-0.005	19.504	0.097	0.097	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.027	0.018	19.195	0.026	0.026	0.000	0.000	0.000	0.000
96	A	111	ASN	0	-0.051	-0.030	21.703	0.030	0.030	0.000	0.000	0.000	0.000
97	A	112	THR	0	-0.046	-0.015	24.053	0.025	0.025	0.000	0.000	0.000	0.000
98	A	113	TYR	0	-0.076	-0.032	18.915	0.035	0.035	0.000	0.000	0.000	0.000
99	A	114	ASN	0	0.082	0.033	23.274	0.041	0.041	0.000	0.000	0.000	0.000
100	A	115	LYS	1	0.985	0.973	24.382	0.238	0.238	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.906	0.950	25.458	0.156	0.156	0.000	0.000	0.000	0.000
102	A	117	TYR	0	-0.006	-0.002	23.232	0.016	0.016	0.000	0.000	0.000	0.000
103	A	118	THR	0	-0.023	0.000	20.018	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	119	TYR	0	-0.002	-0.005	20.270	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	120	TYR	0	0.004	0.008	22.474	0.039	0.039	0.000	0.000	0.000	0.000
106	A	121	PRO	0	0.018	0.018	22.511	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	122	ASN	0	0.144	0.053	18.716	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	124	PHE	0	-0.026	-0.001	22.849	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	125	TRP	0	-0.083	-0.055	25.961	0.015	0.015	0.000	0.000	0.000	0.000
110	A	127	LYS	1	0.915	0.941	25.970	0.132	0.132	0.000	0.000	0.000	0.000
111	A	128	GLY	0	0.068	0.059	27.510	0.013	0.013	0.000	0.000	0.000	0.000
112	A	129	ASP	-1	-0.874	-0.933	27.845	-0.164	-0.164	0.000	0.000	0.000	0.000
113	A	130	ILE	0	-0.033	-0.019	23.312	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.840	-0.942	21.623	-0.285	-0.285	0.000	0.000	0.000	0.000
115	A	132	LYS	1	0.914	0.993	21.368	0.231	0.231	0.000	0.000	0.000	0.000

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