FMO DATABASE

FMODB ID: VRN71

Calculation Name: 2Q48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q48

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LV66

Base Structure: X-ray

Registration Date: 2023-03-13

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	120
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-847120.900515
FMO2-HF: Nuclear repulsion	803437.264605
FMO2-HF: Total energy	-43683.63591
FMO2-MP2: Total energy	-43812.588347

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:20:HIS)

Summations of interaction energy for fragment #1(A:20: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.
-1.721	-0.314	-0.006	-0.588	-0.814	0.002

Interaction energy analysis for fragmet #1(A:20:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.023

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	22	VAL	0	-0.008	-0.003	3.841	-1.880	-0.473	-0.006	-0.588	-0.814	0.002
4	A	23	PHE	0	0.007	-0.005	6.312	0.423	0.423	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.016	0.000	10.109	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	25	GLU	-1	-0.870	-0.914	12.460	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	26	PHE	0	-0.020	-0.014	14.536	0.044	0.044	0.000	0.000	0.000	0.000
8	A	27	LYS	1	0.845	0.927	16.684	0.027	0.027	0.000	0.000	0.000	0.000
9	A	28	GLN	0	-0.014	-0.008	20.450	0.044	0.044	0.000	0.000	0.000	0.000
10	A	29	MET	0	-0.002	-0.013	22.977	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	30	LEU	0	0.006	0.026	25.441	0.012	0.012	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.016	-0.011	27.187	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	32	VAL	0	0.040	0.017	30.425	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	33	GLU	-1	-0.720	-0.852	34.237	0.081	0.081	0.000	0.000	0.000	0.000
15	A	34	ALA	0	-0.015	-0.017	36.838	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	35	GLN	0	-0.043	-0.023	37.997	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	36	LYS	1	0.829	0.908	37.729	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	37	VAL	0	0.016	0.015	33.842	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.023	0.017	36.388	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.809	-0.886	39.465	0.014	0.014	0.000	0.000	0.000	0.000
21	A	40	ALA	0	0.043	0.023	35.725	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	41	VAL	0	-0.006	-0.003	34.780	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	42	THR	0	-0.051	-0.035	37.053	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	43	PHE	0	0.013	0.015	38.000	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	44	TYR	0	0.010	-0.028	34.261	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	45	LYS	1	0.819	0.901	36.660	0.023	0.023	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.056	-0.025	38.941	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	47	ALA	0	0.012	0.000	39.483	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	48	PHE	0	-0.021	-0.013	35.582	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	49	GLY	0	-0.038	-0.013	38.256	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	50	ALA	0	-0.031	-0.019	33.444	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	51	ILE	0	0.000	0.004	32.814	0.006	0.006	0.000	0.000	0.000	0.000
33	A	52	GLU	-1	-0.784	-0.867	32.102	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.037	-0.004	28.566	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	69	HIS	0	-0.026	-0.020	30.398	0.000	0.000	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.001	-0.015	27.072	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	71	LEU	0	0.015	0.022	30.385	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.024	-0.031	29.396	0.003	0.003	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.034	-0.028	31.054	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	74	GLU	-1	-0.846	-0.895	24.510	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	75	LEU	0	-0.016	-0.007	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	76	ASN	0	-0.020	-0.026	27.678	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.015	-0.001	29.483	0.007	0.007	0.000	0.000	0.000	0.000
44	A	78	ALA	0	-0.013	-0.012	29.326	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	79	GLY	0	0.018	0.028	27.887	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	80	SER	0	-0.070	-0.039	24.380	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	81	SER	0	-0.020	-0.026	24.249	0.010	0.010	0.000	0.000	0.000	0.000
48	A	82	PHE	0	0.004	0.005	24.989	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.031	0.005	24.527	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	84	VAL	0	0.022	0.036	27.424	0.015	0.015	0.000	0.000	0.000	0.000
51	A	85	CYS	0	-0.057	-0.041	27.763	0.001	0.001	0.000	0.000	0.000	0.000
52	A	86	ASP	-1	-0.722	-0.846	30.460	0.062	0.062	0.000	0.000	0.000	0.000
53	A	87	VAL	0	0.016	0.021	31.100	0.010	0.010	0.000	0.000	0.000	0.000
54	A	88	SER	0	-0.091	-0.069	32.682	0.009	0.009	0.000	0.000	0.000	0.000
55	A	89	SER	0	-0.076	-0.037	32.174	0.001	0.001	0.000	0.000	0.000	0.000
56	A	90	LEU	0	0.009	0.010	26.738	0.005	0.005	0.000	0.000	0.000	0.000
57	A	91	PRO	0	-0.001	0.000	28.112	0.006	0.006	0.000	0.000	0.000	0.000
58	A	92	GLY	0	0.002	-0.004	27.704	0.016	0.016	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.029	-0.008	24.554	0.007	0.007	0.000	0.000	0.000	0.000
60	A	94	SER	0	-0.019	-0.024	30.153	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	95	THR	0	0.015	0.003	33.090	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	96	ALA	0	-0.043	-0.016	31.895	0.010	0.010	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.866	0.936	32.201	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	98	SER	0	0.018	-0.020	34.529	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	99	GLU	-1	-0.975	-0.988	36.582	0.061	0.061	0.000	0.000	0.000	0.000
66	A	100	GLY	0	-0.030	-0.018	36.656	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	101	SER	0	-0.054	-0.014	32.145	0.009	0.009	0.000	0.000	0.000	0.000
68	A	102	GLY	0	0.032	0.010	30.265	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	103	VAL	0	-0.040	-0.009	28.338	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	104	THR	0	-0.002	-0.010	28.961	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	105	PHE	0	-0.039	-0.016	26.283	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	106	LEU	0	0.003	0.003	28.956	0.003	0.003	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.017	-0.003	30.410	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	108	GLY	0	0.014	0.014	32.386	0.003	0.003	0.000	0.000	0.000	0.000
75	A	109	THR	0	-0.039	-0.032	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.928	0.962	37.241	0.094	0.094	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.850	-0.925	40.006	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	112	ALA	0	0.046	0.022	40.392	0.000	0.000	0.000	0.000	0.000	0.000
79	A	113	GLU	-1	-0.943	-0.957	41.745	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	114	ALA	0	0.015	-0.006	44.921	0.004	0.004	0.000	0.000	0.000	0.000
81	A	115	ALA	0	-0.044	-0.015	40.084	0.002	0.002	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.003	-0.005	41.907	0.004	0.004	0.000	0.000	0.000	0.000
83	A	117	ALA	0	-0.001	0.006	43.297	0.004	0.004	0.000	0.000	0.000	0.000
84	A	118	LYS	1	0.892	0.953	40.532	0.057	0.057	0.000	0.000	0.000	0.000
85	A	119	ALA	0	-0.003	-0.007	40.946	0.003	0.003	0.000	0.000	0.000	0.000
86	A	120	VAL	0	-0.031	-0.017	42.725	0.004	0.004	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.933	-0.959	45.822	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.088	-0.030	43.447	0.002	0.002	0.000	0.000	0.000	0.000
89	A	123	GLY	0	-0.019	-0.017	44.562	0.003	0.003	0.000	0.000	0.000	0.000
90	A	124	ALA	0	-0.050	-0.025	41.435	0.004	0.004	0.000	0.000	0.000	0.000
91	A	125	VAL	0	-0.011	-0.004	42.725	0.000	0.000	0.000	0.000	0.000	0.000
92	A	126	LYS	1	0.878	0.921	42.824	0.024	0.024	0.000	0.000	0.000	0.000
93	A	127	VAL	0	-0.031	-0.012	41.432	0.004	0.004	0.000	0.000	0.000	0.000
94	A	128	GLU	-1	-0.817	-0.896	42.885	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	129	VAL	0	-0.013	0.010	40.209	0.003	0.003	0.000	0.000	0.000	0.000
96	A	130	THR	0	-0.033	-0.056	40.296	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	131	GLH	0	-0.071	-0.085	42.102	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	132	ALA	0	0.066	0.033	38.671	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	133	GLU	-1	-0.784	-0.845	37.038	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	134	VAL	0	0.002	-0.004	38.385	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	135	GLU	-1	-0.900	-0.911	39.261	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	136	LEU	0	-0.072	-0.029	33.236	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	137	GLY	0	0.019	0.018	35.143	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	138	PHE	0	-0.042	-0.029	31.552	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.869	0.916	37.552	0.077	0.077	0.000	0.000	0.000	0.000
106	A	140	GLY	0	0.019	0.012	39.614	0.004	0.004	0.000	0.000	0.000	0.000
107	A	141	LYS	1	0.787	0.871	38.341	0.012	0.012	0.000	0.000	0.000	0.000
108	A	142	VAL	0	0.001	0.002	38.630	0.002	0.002	0.000	0.000	0.000	0.000
109	A	143	THR	0	0.019	0.019	38.004	0.000	0.000	0.000	0.000	0.000	0.000
110	A	144	ASP	-1	-0.713	-0.842	36.336	0.001	0.001	0.000	0.000	0.000	0.000
111	A	145	PRO	0	0.000	-0.013	39.590	0.005	0.005	0.000	0.000	0.000	0.000
112	A	146	PHE	0	-0.053	-0.020	36.116	0.005	0.005	0.000	0.000	0.000	0.000
113	A	147	GLY	0	0.036	0.030	36.000	0.007	0.007	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.070	-0.013	31.945	0.005	0.005	0.000	0.000	0.000	0.000
115	A	149	THR	0	0.006	-0.002	33.592	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	150	TRP	0	-0.035	-0.034	31.682	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	151	ILE	0	-0.003	-0.002	33.698	0.002	0.002	0.000	0.000	0.000	0.000
118	A	152	PHE	0	-0.006	-0.009	34.416	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	153	ALA	0	0.000	-0.004	33.453	0.003	0.003	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.859	-0.921	35.469	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:HIS)