FMO DATABASE

FMODB ID: 895QY

Calculation Name: 2QV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QV0

Chain ID: A

ChEMBL ID:

UniProt ID: P21649

Base Structure: X-ray

Registration Date: 2023-09-21

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1106415.496181
FMO2-HF: Nuclear repulsion	1057311.560115
FMO2-HF: Total energy	-49103.936066
FMO2-MP2: Total energy	-49249.153914

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:58:MET)

Summations of interaction energy for fragment #1(A:58:MET)

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.
-21.84	-5.84	16.858	-9.487	-23.374	-0.051

Interaction energy analysis for fragmet #1(A:58:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.005

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	60	VAL	0	0.015	0.012	2.859	-2.487	-0.038	0.287	-0.909	-1.827	0.002
4	A	61	ILE	0	0.001	-0.002	5.189	0.491	0.540	-0.001	-0.006	-0.042	0.000
5	A	62	ILE	0	-0.011	-0.001	8.685	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	63	VAL	0	-0.017	-0.028	11.019	0.058	0.058	0.000	0.000	0.000	0.000
7	A	64	GLU	-1	-0.843	-0.943	13.965	-0.258	-0.258	0.000	0.000	0.000	0.000
8	A	65	ASP	-1	-0.869	-0.927	16.391	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	66	GLU	-1	-0.981	-0.970	19.587	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	67	PHE	0	0.007	-0.013	19.270	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	68	LEU	0	0.022	0.002	19.629	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	69	ALA	0	0.061	0.052	17.473	0.000	0.000	0.000	0.000	0.000	0.000
13	A	70	GLN	0	0.059	0.021	14.621	0.032	0.032	0.000	0.000	0.000	0.000
14	A	71	GLN	0	-0.010	0.018	14.933	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	72	GLU	-1	-0.980	-1.000	16.476	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	73	LEU	0	-0.023	-0.017	9.830	0.015	0.015	0.000	0.000	0.000	0.000
17	A	74	SER	0	-0.025	-0.068	11.548	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	75	TRP	0	-0.016	0.006	11.795	0.005	0.005	0.000	0.000	0.000	0.000
19	A	76	LEU	0	0.036	0.034	11.815	0.033	0.033	0.000	0.000	0.000	0.000
20	A	77	ILE	0	0.006	0.020	6.705	0.073	0.073	0.000	0.000	0.000	0.000
21	A	78	ASN	0	-0.021	-0.001	8.400	0.022	0.022	0.000	0.000	0.000	0.000
22	A	79	THR	0	-0.099	-0.046	10.044	0.042	0.042	0.000	0.000	0.000	0.000
23	A	80	HIS	0	-0.015	-0.031	11.002	0.014	0.014	0.000	0.000	0.000	0.000
24	A	81	SER	0	-0.059	-0.038	5.533	0.181	0.181	0.000	0.000	0.000	0.000
25	A	82	GLN	0	-0.007	-0.006	5.540	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	83	MET	0	-0.024	-0.008	2.257	-4.660	-3.599	5.333	-1.605	-4.789	0.000
27	A	84	GLU	-1	-0.933	-0.963	3.000	1.470	2.365	0.023	-0.079	-0.840	-0.001
28	A	85	ILE	0	-0.020	-0.019	4.841	-0.523	-0.567	-0.001	-0.020	0.065	0.000
29	A	86	VAL	0	-0.018	-0.011	7.343	0.317	0.317	0.000	0.000	0.000	0.000
30	A	87	GLY	0	0.004	-0.002	9.176	0.169	0.169	0.000	0.000	0.000	0.000
31	A	88	SER	0	-0.065	-0.038	11.074	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	89	PHE	0	-0.027	-0.012	12.289	0.043	0.043	0.000	0.000	0.000	0.000
33	A	90	ASP	-1	-0.806	-0.903	16.652	-0.231	-0.231	0.000	0.000	0.000	0.000
34	A	91	ASP	-1	-0.804	-0.883	19.528	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	92	GLY	0	0.050	0.016	18.521	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	93	LEU	0	-0.047	-0.045	19.034	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	94	ASP	-1	-0.939	-0.944	18.584	-0.205	-0.205	0.000	0.000	0.000	0.000
38	A	95	VAL	0	0.016	0.015	13.715	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	96	LEU	0	0.012	0.008	15.913	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	97	LYS	1	0.921	0.943	18.053	0.170	0.170	0.000	0.000	0.000	0.000
41	A	98	PHE	0	-0.013	-0.004	10.931	0.026	0.026	0.000	0.000	0.000	0.000
42	A	99	LEU	0	0.007	-0.008	11.493	0.008	0.008	0.000	0.000	0.000	0.000
43	A	100	GLN	0	-0.096	-0.032	14.799	0.025	0.025	0.000	0.000	0.000	0.000
44	A	101	HIS	0	-0.067	-0.040	16.094	0.036	0.036	0.000	0.000	0.000	0.000
45	A	102	ASN	0	-0.064	-0.015	10.907	0.140	0.140	0.000	0.000	0.000	0.000
46	A	103	LYS	1	0.924	0.958	9.534	0.147	0.147	0.000	0.000	0.000	0.000
47	A	104	VAL	0	-0.009	0.003	6.372	0.219	0.219	0.000	0.000	0.000	0.000
48	A	105	ASP	-1	-0.761	-0.859	2.534	-6.352	-3.489	3.321	-2.682	-3.502	-0.024
49	A	106	ALA	0	-0.026	-0.017	2.590	-0.529	0.040	1.037	-0.370	-1.236	-0.001
50	A	107	ILE	0	-0.004	-0.001	4.293	0.069	0.107	0.000	-0.012	-0.027	0.000
51	A	108	PHE	0	-0.042	-0.016	4.382	0.005	0.119	-0.001	-0.006	-0.108	0.000
52	A	109	LEU	0	-0.012	-0.005	9.071	0.042	0.042	0.000	0.000	0.000	0.000
53	A	110	ASP	-1	-0.676	-0.809	12.674	-0.222	-0.222	0.000	0.000	0.000	0.000
54	A	111	ILE	0	-0.056	-0.056	16.109	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	112	ASN	0	-0.039	-0.013	18.838	0.013	0.013	0.000	0.000	0.000	0.000
56	A	113	ILE	0	0.054	0.028	16.951	0.007	0.007	0.000	0.000	0.000	0.000
57	A	114	PRO	0	0.010	0.014	21.061	0.009	0.009	0.000	0.000	0.000	0.000
58	A	115	SER	0	-0.070	-0.063	22.369	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.080	-0.056	19.736	0.012	0.012	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.814	-0.888	20.409	-0.242	-0.242	0.000	0.000	0.000	0.000
61	A	118	GLY	0	0.048	-0.006	17.132	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	119	VAL	0	-0.014	-0.014	16.588	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	120	LEU	0	-0.003	0.017	18.372	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	121	LEU	0	0.003	0.009	15.187	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	122	ALA	0	0.036	0.015	13.933	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	123	GLN	0	0.034	0.005	14.833	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	124	ASN	0	-0.048	-0.024	17.375	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	125	ILE	0	0.028	0.013	10.999	0.004	0.004	0.000	0.000	0.000	0.000
69	A	126	SER	0	-0.074	-0.033	13.160	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	127	GLN	0	-0.041	-0.033	14.173	0.038	0.038	0.000	0.000	0.000	0.000
71	A	128	PHE	0	-0.064	-0.019	12.822	0.038	0.038	0.000	0.000	0.000	0.000
72	A	129	ALA	0	-0.001	-0.004	14.177	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	130	HIS	0	-0.053	-0.043	10.728	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	131	LYS	1	0.934	0.995	9.827	0.345	0.345	0.000	0.000	0.000	0.000
75	A	132	PRO	0	0.011	0.024	6.181	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	133	PHE	0	-0.030	-0.015	3.325	-0.087	0.425	0.033	-0.109	-0.436	0.000
77	A	134	ILE	0	0.048	0.023	6.254	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	135	VAL	0	-0.001	0.001	6.637	0.127	0.127	0.000	0.000	0.000	0.000
79	A	136	PHE	0	0.040	0.026	9.383	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	137	ILE	0	-0.037	-0.027	10.201	0.037	0.037	0.000	0.000	0.000	0.000
81	A	138	THR	0	0.025	0.008	14.046	0.008	0.008	0.000	0.000	0.000	0.000
82	A	139	ALA	0	0.033	0.033	17.746	0.016	0.016	0.000	0.000	0.000	0.000
83	A	140	TRP	0	-0.039	-0.018	21.030	0.019	0.019	0.000	0.000	0.000	0.000
84	A	141	LYS	1	0.965	0.970	20.973	0.093	0.093	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.949	-0.988	22.733	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	143	HIS	1	0.869	0.946	20.076	0.189	0.189	0.000	0.000	0.000	0.000
87	A	144	ALA	0	0.031	0.025	18.781	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	145	VAL	0	0.015	0.005	19.201	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	146	GLU	-1	-0.783	-0.885	20.604	-0.185	-0.185	0.000	0.000	0.000	0.000
90	A	147	ALA	0	-0.020	-0.018	15.484	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	148	PHE	0	-0.047	-0.021	15.931	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.979	-0.988	17.716	-0.169	-0.169	0.000	0.000	0.000	0.000
93	A	150	LEU	0	-0.059	-0.018	14.170	0.003	0.003	0.000	0.000	0.000	0.000
94	A	151	GLU	-1	-1.021	-1.017	13.763	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	152	ALA	0	-0.037	-0.013	11.586	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	153	PHE	0	-0.071	-0.032	7.104	0.032	0.032	0.000	0.000	0.000	0.000
97	A	154	ASP	-1	-0.816	-0.914	9.525	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	155	TYR	0	-0.030	-0.034	11.597	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	156	ILE	0	-0.071	-0.029	11.209	0.053	0.053	0.000	0.000	0.000	0.000
100	A	157	LEU	0	-0.023	-0.025	15.086	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	158	LYS	1	0.852	0.955	16.860	0.238	0.238	0.000	0.000	0.000	0.000
102	A	159	PRO	0	-0.023	-0.031	19.646	0.004	0.004	0.000	0.000	0.000	0.000
103	A	160	TYR	0	0.051	0.017	15.045	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	161	GLN	0	-0.049	-0.032	18.050	0.017	0.017	0.000	0.000	0.000	0.000
105	A	162	GLU	-1	-0.864	-0.945	16.069	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	163	SER	0	0.019	0.008	14.900	0.010	0.010	0.000	0.000	0.000	0.000
107	A	164	ARG	1	0.821	0.917	13.260	0.165	0.165	0.000	0.000	0.000	0.000
108	A	165	ILE	0	0.038	0.018	10.540	0.005	0.005	0.000	0.000	0.000	0.000
109	A	166	ILE	0	0.027	0.018	10.326	0.029	0.029	0.000	0.000	0.000	0.000
110	A	167	ASN	0	-0.033	-0.029	11.116	0.107	0.107	0.000	0.000	0.000	0.000
111	A	168	MET	0	-0.042	0.016	7.380	0.055	0.055	0.000	0.000	0.000	0.000
112	A	169	LEU	0	0.077	0.024	5.896	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	170	GLN	0	-0.031	-0.009	6.348	0.534	0.534	0.000	0.000	0.000	0.000
114	A	171	LYS	1	0.943	0.957	7.789	0.239	0.239	0.000	0.000	0.000	0.000
115	A	172	LEU	0	-0.032	-0.005	2.111	-0.417	-0.461	2.112	-0.348	-1.721	0.002
116	A	173	THR	0	0.025	0.011	3.337	-1.178	0.446	0.375	-0.776	-1.223	-0.004
117	A	174	THR	0	0.001	0.010	4.440	-0.081	0.028	-0.001	0.109	-0.217	0.000
118	A	175	ALA	0	-0.054	-0.026	5.194	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	176	TRP	0	-0.042	-0.036	2.661	-7.626	-1.933	4.342	-2.615	-7.419	-0.025
120	A	177	GLU	-1	-0.894	-0.959	4.755	0.140	0.252	-0.001	-0.059	-0.052	0.000
121	A	178	GLN	0	-0.116	-0.058	7.337	-0.216	-0.216	0.000	0.000	0.000	0.000
122	A	179	GLN	0	-0.077	-0.022	6.503	-0.321	-0.321	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:MET)