FMO DATABASE

FMODB ID: QVG6Y

Calculation Name: 2R6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S814

Base Structure: X-ray

Registration Date: 2023-09-23

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1021033.017052
FMO2-HF: Nuclear repulsion	970321.315007
FMO2-HF: Total energy	-50711.702045
FMO2-MP2: Total energy	-50855.995095

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:-4:LEU)

Summations of interaction energy for fragment #1(A:-4:LEU)

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.
-3.702	0.301	1.372	-1.904	-3.471	-0.008

Interaction energy analysis for fragmet #1(A:-4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.021

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	-2	PHE	0	0.062	0.027	2.614	-3.409	0.594	1.372	-1.904	-3.471	-0.008
4	A	-1	GLN	0	0.048	0.027	5.863	0.345	0.345	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.073	0.056	9.549	0.004	0.004	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.085	-0.061	9.030	-0.209	-0.209	0.000	0.000	0.000	0.000
7	A	2	THR	0	-0.035	-0.020	10.876	0.021	0.021	0.000	0.000	0.000	0.000
8	A	3	GLY	0	-0.011	-0.019	9.702	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.924	0.968	8.590	0.794	0.794	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.046	0.017	10.504	0.070	0.070	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.036	-0.023	12.775	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	7	HIS	0	0.000	0.007	15.460	0.011	0.011	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.007	0.005	18.163	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	9	GLU	-1	-0.786	-0.875	20.598	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	10	ILE	0	-0.009	-0.010	24.179	0.004	0.004	0.000	0.000	0.000	0.000
16	A	11	PRO	0	-0.010	0.015	26.607	0.002	0.002	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.034	-0.021	29.826	0.001	0.001	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.828	-0.910	33.211	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.902	-0.946	36.718	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.070	0.016	35.807	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	16	ASP	-1	-0.848	-0.919	36.246	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	17	ARG	1	0.915	0.963	37.367	0.047	0.047	0.000	0.000	0.000	0.000
23	A	18	ALA	0	-0.019	-0.008	32.822	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	19	ARG	1	0.906	0.926	32.921	0.065	0.065	0.000	0.000	0.000	0.000
25	A	20	ALA	0	0.001	0.006	33.711	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	21	PHE	0	-0.002	0.013	30.046	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	22	TYR	0	0.037	0.006	26.972	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.853	0.928	30.447	0.076	0.076	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.929	-0.966	32.549	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	25	ALA	0	-0.105	-0.039	30.443	0.000	0.000	0.000	0.000	0.000	0.000
31	A	26	PHE	0	-0.047	-0.042	26.783	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	27	GLY	0	0.006	0.019	28.308	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	28	TRP	0	-0.010	-0.007	23.982	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	29	ALA	0	0.010	0.015	28.111	0.009	0.009	0.000	0.000	0.000	0.000
35	A	30	ILE	0	-0.035	-0.028	28.866	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	31	ALA	0	-0.008	0.001	31.175	0.006	0.006	0.000	0.000	0.000	0.000
37	A	32	GLU	-1	-0.965	-0.980	32.503	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	33	ILE	0	-0.025	-0.018	31.245	0.000	0.000	0.000	0.000	0.000	0.000
39	A	34	PRO	0	-0.020	0.028	34.632	0.003	0.003	0.000	0.000	0.000	0.000
40	A	35	ASP	-1	-0.952	-1.008	36.927	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	36	MET	0	-0.060	-0.041	30.574	0.002	0.002	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.898	-0.936	33.377	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	38	TYR	0	0.014	0.013	26.051	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	39	SER	0	-0.034	-0.015	31.060	0.004	0.004	0.000	0.000	0.000	0.000
45	A	40	MET	0	0.041	0.025	26.822	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	41	VAL	0	-0.005	-0.011	25.033	0.008	0.008	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.038	-0.018	24.381	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	43	THR	0	-0.079	-0.060	20.787	0.007	0.007	0.000	0.000	0.000	0.000
49	A	44	GLY	0	0.060	0.021	21.250	0.002	0.002	0.000	0.000	0.000	0.000
50	A	45	PRO	0	-0.001	0.008	21.324	0.007	0.007	0.000	0.000	0.000	0.000
51	A	46	VAL	0	-0.010	0.030	21.663	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	47	GLY	0	0.096	0.062	23.199	0.010	0.010	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.992	-1.007	24.820	-0.127	-0.127	0.000	0.000	0.000	0.000
54	A	49	SER	0	-0.047	-0.029	22.354	0.009	0.009	0.000	0.000	0.000	0.000
55	A	50	GLY	0	0.016	0.015	25.372	0.004	0.004	0.000	0.000	0.000	0.000
56	A	51	MET	0	-0.073	-0.039	19.778	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	52	PRO	0	0.004	-0.015	17.461	0.008	0.008	0.000	0.000	0.000	0.000
58	A	53	ASP	-1	-0.924	-0.965	18.767	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.946	-0.958	17.962	-0.222	-0.222	0.000	0.000	0.000	0.000
60	A	55	PRO	0	-0.075	-0.045	12.710	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	56	GLY	0	-0.020	-0.023	12.249	0.023	0.023	0.000	0.000	0.000	0.000
62	A	57	TYR	0	-0.064	-0.040	13.289	0.019	0.019	0.000	0.000	0.000	0.000
63	A	58	ILE	0	0.005	0.019	14.663	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	59	ASN	0	0.061	0.037	17.357	0.024	0.024	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.058	0.004	20.341	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	61	GLY	0	-0.024	0.008	22.921	0.005	0.005	0.000	0.000	0.000	0.000
67	A	62	MET	0	-0.066	-0.031	26.235	0.000	0.000	0.000	0.000	0.000	0.000
68	A	63	MET	0	-0.007	0.009	26.677	0.001	0.001	0.000	0.000	0.000	0.000
69	A	64	GLN	0	0.020	0.013	31.222	0.000	0.000	0.000	0.000	0.000	0.000
70	A	65	ARG	1	0.767	0.862	30.815	0.052	0.052	0.000	0.000	0.000	0.000
71	A	66	GLY	0	-0.013	-0.021	32.015	0.004	0.004	0.000	0.000	0.000	0.000
72	A	67	GLU	-1	-0.933	-0.957	28.731	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.068	0.055	26.118	0.000	0.000	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.022	-0.030	28.233	0.001	0.001	0.000	0.000	0.000	0.000
75	A	70	THR	0	-0.067	-0.042	25.929	0.002	0.002	0.000	0.000	0.000	0.000
76	A	71	PRO	0	0.012	-0.009	23.200	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	72	VAL	0	0.047	0.050	21.025	0.004	0.004	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.022	0.000	15.877	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	74	THR	0	0.021	0.004	17.581	0.020	0.020	0.000	0.000	0.000	0.000
80	A	75	VAL	0	-0.040	-0.015	12.560	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.895	-0.951	13.978	-0.278	-0.278	0.000	0.000	0.000	0.000
82	A	77	VAL	0	-0.017	-0.018	13.990	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	78	GLU	-1	-0.965	-0.996	15.723	-0.193	-0.193	0.000	0.000	0.000	0.000
84	A	79	SER	0	-0.015	0.003	17.975	0.017	0.017	0.000	0.000	0.000	0.000
85	A	80	ILE	0	0.033	0.009	20.036	0.008	0.008	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.888	-0.956	21.762	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	82	SER	0	0.028	0.013	19.725	0.014	0.014	0.000	0.000	0.000	0.000
88	A	83	ALA	0	-0.039	-0.021	17.925	0.016	0.016	0.000	0.000	0.000	0.000
89	A	84	LEU	0	0.017	0.004	19.004	0.014	0.014	0.000	0.000	0.000	0.000
90	A	85	GLU	-1	-0.941	-0.957	22.058	0.023	0.023	0.000	0.000	0.000	0.000
91	A	86	ARG	1	0.893	0.954	13.261	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	87	ILE	0	0.010	0.011	17.886	0.020	0.020	0.000	0.000	0.000	0.000
93	A	88	GLU	-1	-0.845	-0.911	19.810	0.017	0.017	0.000	0.000	0.000	0.000
94	A	89	SER	0	-0.140	-0.073	20.626	0.015	0.015	0.000	0.000	0.000	0.000
95	A	90	LEU	0	-0.087	-0.055	16.058	0.021	0.021	0.000	0.000	0.000	0.000
96	A	91	GLY	0	-0.021	0.001	20.220	0.007	0.007	0.000	0.000	0.000	0.000
97	A	92	GLY	0	0.021	0.022	21.498	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	93	LYS	1	0.897	0.944	22.385	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	94	THR	0	0.004	-0.004	24.536	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	95	VAL	0	-0.100	-0.038	25.782	0.006	0.006	0.000	0.000	0.000	0.000
101	A	96	THR	0	0.003	-0.008	26.740	0.003	0.003	0.000	0.000	0.000	0.000
102	A	97	GLY	0	0.044	0.014	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	98	ARG	1	0.819	0.910	24.978	0.075	0.075	0.000	0.000	0.000	0.000
104	A	99	THR	0	-0.014	-0.004	27.040	0.009	0.009	0.000	0.000	0.000	0.000
105	A	100	PRO	0	-0.039	-0.015	27.852	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	101	VAL	0	0.050	0.024	26.954	0.004	0.004	0.000	0.000	0.000	0.000
107	A	102	GLY	0	0.010	0.002	28.421	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	103	ASN	0	-0.023	-0.022	30.327	0.007	0.007	0.000	0.000	0.000	0.000
109	A	104	MET	0	-0.019	-0.017	25.733	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	105	GLY	0	0.023	0.011	24.586	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	106	PHE	0	-0.040	-0.011	24.203	0.014	0.014	0.000	0.000	0.000	0.000
112	A	107	ALA	0	0.046	0.029	23.289	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	108	ALA	0	-0.001	-0.011	23.095	0.011	0.011	0.000	0.000	0.000	0.000
114	A	109	TYR	0	-0.028	-0.023	22.729	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	110	PHE	0	0.004	-0.006	16.892	0.012	0.012	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.034	-0.022	22.337	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.768	-0.889	18.119	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.041	-0.057	19.088	0.002	0.002	0.000	0.000	0.000	0.000
119	A	114	GLU	-1	-0.959	-0.953	19.236	0.062	0.062	0.000	0.000	0.000	0.000
120	A	115	GLY	0	-0.055	-0.012	22.036	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	116	ASN	0	-0.074	-0.041	19.486	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	117	VAL	0	-0.021	-0.015	21.740	0.002	0.002	0.000	0.000	0.000	0.000
123	A	118	VAL	0	-0.036	-0.011	16.649	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	119	GLY	0	0.055	0.031	19.336	0.012	0.012	0.000	0.000	0.000	0.000
125	A	120	LEU	0	-0.053	-0.031	17.326	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	121	TRP	0	0.014	0.006	18.413	0.016	0.016	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.766	-0.859	18.654	-0.121	-0.121	0.000	0.000	0.000	0.000
128	A	123	THR	0	-0.033	-0.018	19.911	0.010	0.010	0.000	0.000	0.000	0.000
129	A	124	ALA	0	0.021	0.008	22.112	0.004	0.004	0.000	0.000	0.000	0.000
130	A	125	ARG	1	0.941	0.976	17.854	0.222	0.222	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:LEU)