FMO DATABASE

FMODB ID: KGL53

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	OptHSide
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	-1020517.605675
FMO2-HF: Nuclear repulsion	969805.400643
FMO2-HF: Total energy	-50712.205032
FMO2-MP2: Total energy	-50856.466617

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.
-3.894	0.139	1.191	-1.879	-3.346	-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 : -0.035 / q_NPA : -0.024

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	0.028	2.583	-3.526	0.507	1.191	-1.879	-3.346	-0.008
4	A	-1	GLN	0	0.062	0.038	5.951	0.373	0.373	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.080	0.058	9.626	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.072	-0.049	8.885	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	2	THR	0	-0.002	-0.005	10.813	0.012	0.012	0.000	0.000	0.000	0.000
8	A	3	GLY	0	-0.017	-0.020	9.673	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.869	0.940	9.010	0.717	0.717	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.041	0.015	10.502	0.069	0.069	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.029	-0.023	12.790	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	7	HIS	0	-0.004	0.003	15.453	0.008	0.008	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.005	-0.001	18.182	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	9	GLU	-1	-0.775	-0.877	20.621	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	10	ILE	0	-0.003	-0.011	24.203	0.004	0.004	0.000	0.000	0.000	0.000
16	A	11	PRO	0	-0.013	0.012	26.637	0.002	0.002	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.021	-0.013	29.854	0.001	0.001	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.824	-0.891	33.242	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.835	-0.903	36.750	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.088	0.028	35.836	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	16	ASP	-1	-0.839	-0.907	36.255	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	17	ARG	1	0.850	0.923	37.737	0.047	0.047	0.000	0.000	0.000	0.000
23	A	18	ALA	0	-0.012	-0.006	32.922	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	19	ARG	1	0.802	0.865	32.939	0.063	0.063	0.000	0.000	0.000	0.000
25	A	20	ALA	0	0.004	0.006	33.731	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	21	PHE	0	-0.010	0.008	30.147	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	22	TYR	0	0.043	0.009	27.534	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.851	0.926	30.485	0.075	0.075	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.932	-0.966	32.575	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	25	ALA	0	-0.105	-0.039	30.534	0.000	0.000	0.000	0.000	0.000	0.000
31	A	26	PHE	0	-0.050	-0.048	26.842	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	27	GLY	0	0.008	0.024	28.350	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	28	TRP	0	-0.015	-0.012	23.986	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	29	ALA	0	0.013	0.017	28.107	0.009	0.009	0.000	0.000	0.000	0.000
35	A	30	ILE	0	-0.030	-0.023	28.847	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	31	ALA	0	-0.007	0.002	31.156	0.006	0.006	0.000	0.000	0.000	0.000
37	A	32	GLU	-1	-0.861	-0.921	32.458	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	33	ILE	0	-0.035	-0.028	31.122	0.000	0.000	0.000	0.000	0.000	0.000
39	A	34	PRO	0	-0.001	0.040	34.566	0.002	0.002	0.000	0.000	0.000	0.000
40	A	35	ASP	-1	-0.964	-1.012	36.840	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	36	MET	0	-0.062	-0.043	31.088	0.001	0.001	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.901	-0.936	33.384	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	38	TYR	0	0.013	0.016	25.957	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	39	SER	0	-0.042	-0.018	31.088	0.004	0.004	0.000	0.000	0.000	0.000
45	A	40	MET	0	0.036	0.014	26.866	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	41	VAL	0	-0.018	-0.014	25.194	0.007	0.007	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.022	-0.006	24.347	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	43	THR	0	-0.070	-0.057	20.740	0.008	0.008	0.000	0.000	0.000	0.000
49	A	44	GLY	0	0.051	0.021	21.240	0.002	0.002	0.000	0.000	0.000	0.000
50	A	45	PRO	0	-0.027	-0.006	21.462	0.006	0.006	0.000	0.000	0.000	0.000
51	A	46	VAL	0	0.006	0.027	21.611	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	47	GLY	0	0.089	0.061	23.106	0.010	0.010	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.998	-1.012	24.728	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	49	SER	0	-0.042	-0.026	22.272	0.008	0.008	0.000	0.000	0.000	0.000
55	A	50	GLY	0	0.013	0.012	25.275	0.003	0.003	0.000	0.000	0.000	0.000
56	A	51	MET	0	-0.069	-0.035	19.649	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	52	PRO	0	0.004	-0.015	17.393	0.008	0.008	0.000	0.000	0.000	0.000
58	A	53	ASP	-1	-0.919	-0.968	18.676	-0.223	-0.223	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.947	-0.957	17.916	-0.215	-0.215	0.000	0.000	0.000	0.000
60	A	55	PRO	0	-0.073	-0.044	12.628	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	56	GLY	0	-0.017	-0.022	12.264	0.022	0.022	0.000	0.000	0.000	0.000
62	A	57	TYR	0	-0.051	-0.025	13.301	0.017	0.017	0.000	0.000	0.000	0.000
63	A	58	ILE	0	-0.002	0.014	14.635	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	59	ASN	0	0.064	0.040	17.335	0.021	0.021	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.051	0.003	20.307	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	61	GLY	0	-0.023	0.008	22.890	0.006	0.006	0.000	0.000	0.000	0.000
67	A	62	MET	0	-0.076	-0.030	26.259	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	63	MET	0	0.023	0.020	26.710	0.002	0.002	0.000	0.000	0.000	0.000
69	A	64	GLN	0	-0.005	-0.001	31.243	0.000	0.000	0.000	0.000	0.000	0.000
70	A	65	ARG	1	0.770	0.851	31.059	0.054	0.054	0.000	0.000	0.000	0.000
71	A	66	GLY	0	-0.014	-0.020	32.036	0.004	0.004	0.000	0.000	0.000	0.000
72	A	67	GLU	-1	-0.902	-0.946	28.880	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.053	0.044	26.050	0.000	0.000	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.008	-0.021	28.235	0.001	0.001	0.000	0.000	0.000	0.000
75	A	70	THR	0	-0.048	-0.039	26.300	0.003	0.003	0.000	0.000	0.000	0.000
76	A	71	PRO	0	-0.002	-0.012	23.165	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	72	VAL	0	0.034	0.045	21.016	0.003	0.003	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.030	-0.006	15.844	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	74	THR	0	0.016	0.001	17.548	0.019	0.019	0.000	0.000	0.000	0.000
80	A	75	VAL	0	-0.037	-0.012	12.534	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.867	-0.937	14.050	-0.259	-0.259	0.000	0.000	0.000	0.000
82	A	77	VAL	0	-0.001	-0.013	13.972	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	78	GLU	-1	-0.930	-0.986	15.331	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	79	SER	0	-0.045	-0.016	18.032	0.017	0.017	0.000	0.000	0.000	0.000
85	A	80	ILE	0	0.037	0.012	20.115	0.006	0.006	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.847	-0.916	21.741	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	82	SER	0	0.017	-0.001	19.847	0.013	0.013	0.000	0.000	0.000	0.000
88	A	83	ALA	0	-0.046	-0.025	17.962	0.015	0.015	0.000	0.000	0.000	0.000
89	A	84	LEU	0	0.016	0.006	19.065	0.012	0.012	0.000	0.000	0.000	0.000
90	A	85	GLU	-1	-0.933	-0.955	22.111	0.022	0.022	0.000	0.000	0.000	0.000
91	A	86	ARG	1	0.865	0.930	12.560	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	87	ILE	0	0.018	0.014	17.792	0.018	0.018	0.000	0.000	0.000	0.000
93	A	88	GLU	-1	-0.826	-0.881	19.838	0.011	0.011	0.000	0.000	0.000	0.000
94	A	89	SER	0	-0.138	-0.070	20.618	0.014	0.014	0.000	0.000	0.000	0.000
95	A	90	LEU	0	-0.086	-0.056	16.040	0.020	0.020	0.000	0.000	0.000	0.000
96	A	91	GLY	0	-0.020	0.002	20.218	0.005	0.005	0.000	0.000	0.000	0.000
97	A	92	GLY	0	0.015	0.019	21.500	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	93	LYS	1	0.882	0.932	22.387	0.005	0.005	0.000	0.000	0.000	0.000
99	A	94	THR	0	-0.009	-0.021	24.538	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	95	VAL	0	-0.102	-0.040	25.772	0.006	0.006	0.000	0.000	0.000	0.000
101	A	96	THR	0	-0.026	-0.016	26.744	0.003	0.003	0.000	0.000	0.000	0.000
102	A	97	GLY	0	0.037	0.010	26.443	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	98	ARG	1	0.766	0.861	25.014	0.070	0.070	0.000	0.000	0.000	0.000
104	A	99	THR	0	-0.007	0.003	27.026	0.009	0.009	0.000	0.000	0.000	0.000
105	A	100	PRO	0	-0.037	-0.018	27.842	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	101	VAL	0	0.043	0.025	26.939	0.004	0.004	0.000	0.000	0.000	0.000
107	A	102	GLY	0	0.009	0.003	28.413	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	103	ASN	0	-0.023	-0.024	30.320	0.006	0.006	0.000	0.000	0.000	0.000
109	A	104	MET	0	-0.020	-0.016	25.786	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	105	GLY	0	0.027	0.012	24.573	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	106	PHE	0	-0.042	-0.013	24.185	0.014	0.014	0.000	0.000	0.000	0.000
112	A	107	ALA	0	0.035	0.024	23.282	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	108	ALA	0	0.008	-0.005	23.035	0.011	0.011	0.000	0.000	0.000	0.000
114	A	109	TYR	0	-0.034	-0.029	22.730	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	110	PHE	0	0.007	-0.005	16.780	0.011	0.011	0.000	0.000	0.000	0.000
116	A	111	THR	0	0.017	0.001	22.348	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.802	-0.897	18.134	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.043	-0.061	18.976	0.002	0.002	0.000	0.000	0.000	0.000
119	A	114	GLU	-1	-0.956	-0.949	19.177	0.047	0.047	0.000	0.000	0.000	0.000
120	A	115	GLY	0	-0.056	-0.013	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	116	ASN	0	-0.082	-0.052	19.552	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	117	VAL	0	-0.012	-0.009	21.759	0.002	0.002	0.000	0.000	0.000	0.000
123	A	118	VAL	0	-0.031	-0.009	16.616	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	119	GLY	0	0.057	0.030	19.351	0.013	0.013	0.000	0.000	0.000	0.000
125	A	120	LEU	0	-0.056	-0.029	17.412	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	121	TRP	0	0.013	0.002	18.405	0.017	0.017	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.768	-0.845	18.639	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	123	THR	0	-0.011	-0.007	19.757	0.011	0.011	0.000	0.000	0.000	0.000
129	A	124	ALA	0	0.020	0.008	22.089	0.004	0.004	0.000	0.000	0.000	0.000
130	A	125	ARG	1	0.903	0.963	17.454	0.209	0.209	0.000	0.000	0.000	0.000

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