FMO DATABASE

FMODB ID: 98252

Calculation Name: 2R76-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R76

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EHP5

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1118180.735567
FMO2-HF: Nuclear repulsion	1065318.551666
FMO2-HF: Total energy	-52862.183901
FMO2-MP2: Total energy	-53017.606773

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:36:ASN)

Summations of interaction energy for fragment #1(A:36:ASN)

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.
-22.744	-12.663	1.579	-5.25	-6.408	0.003

Interaction energy analysis for fragmet #1(A:36:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / 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

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	38	LEU	0	0.026	0.013	3.576	-5.357	-0.899	0.132	-2.491	-2.099	0.008
4	A	39	SER	0	0.011	0.035	6.043	0.641	0.641	0.000	0.000	0.000	0.000
5	A	40	LEU	0	0.015	-0.003	9.686	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	41	SER	0	0.026	0.016	11.644	0.062	0.062	0.000	0.000	0.000	0.000
7	A	42	SER	0	-0.007	-0.032	14.931	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	43	SER	0	-0.081	-0.037	17.682	0.000	0.000	0.000	0.000	0.000	0.000
9	A	44	ASP	-1	-0.770	-0.920	20.537	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	45	GLU	-1	-0.946	-0.961	19.290	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	46	TYR	0	-0.033	-0.017	20.175	0.048	0.048	0.000	0.000	0.000	0.000
12	A	47	LYS	1	0.814	0.937	19.786	0.087	0.087	0.000	0.000	0.000	0.000
13	A	48	GLU	-1	-0.772	-0.882	20.611	0.223	0.223	0.000	0.000	0.000	0.000
14	A	49	LEU	0	0.027	0.012	17.100	0.041	0.041	0.000	0.000	0.000	0.000
15	A	50	THR	0	0.013	0.006	16.122	0.021	0.021	0.000	0.000	0.000	0.000
16	A	51	ARG	1	0.752	0.858	15.916	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	52	LEU	0	-0.014	-0.007	16.252	0.074	0.074	0.000	0.000	0.000	0.000
18	A	53	VAL	0	0.038	0.015	11.332	0.113	0.113	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.967	0.981	11.470	0.051	0.051	0.000	0.000	0.000	0.000
20	A	55	GLU	-1	-0.907	-0.946	11.684	0.622	0.622	0.000	0.000	0.000	0.000
21	A	56	ARG	1	0.855	0.912	11.160	-0.474	-0.474	0.000	0.000	0.000	0.000
22	A	57	LEU	0	0.037	0.035	6.359	0.346	0.346	0.000	0.000	0.000	0.000
23	A	58	ARG	1	0.940	0.979	6.841	-0.420	-0.420	0.000	0.000	0.000	0.000
24	A	59	LEU	0	-0.070	-0.044	8.409	0.099	0.099	0.000	0.000	0.000	0.000
25	A	60	ASN	0	-0.030	-0.010	5.986	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	61	ASN	0	-0.074	-0.044	4.485	0.625	0.763	-0.001	-0.018	-0.119	0.000
27	A	62	VAL	0	0.038	0.034	2.655	-5.643	-2.247	1.413	-1.787	-3.022	0.002
28	A	63	LYS	1	0.866	0.942	3.830	-1.585	-1.229	0.002	-0.088	-0.269	0.000
29	A	64	ILE	0	-0.010	-0.020	6.159	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	65	VAL	0	-0.001	0.022	8.031	0.065	0.065	0.000	0.000	0.000	0.000
31	A	66	ASP	-1	-0.906	-0.961	9.673	-0.323	-0.323	0.000	0.000	0.000	0.000
32	A	67	ALA	0	-0.091	-0.053	12.170	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	68	ALA	0	0.023	0.015	10.134	0.036	0.036	0.000	0.000	0.000	0.000
34	A	69	ASN	0	-0.033	-0.027	11.908	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	70	ASP	-1	-0.926	-0.955	9.506	-1.797	-1.797	0.000	0.000	0.000	0.000
36	A	71	VAL	0	-0.022	0.001	5.815	-0.650	-0.650	0.000	0.000	0.000	0.000
37	A	72	PRO	0	0.033	0.022	3.894	0.541	0.734	0.001	-0.024	-0.169	0.000
38	A	73	VAL	0	-0.021	-0.016	6.956	0.417	0.417	0.000	0.000	0.000	0.000
39	A	74	LEU	0	0.032	0.021	8.525	0.008	0.008	0.000	0.000	0.000	0.000
40	A	75	ARG	1	0.894	0.932	10.202	0.501	0.501	0.000	0.000	0.000	0.000
41	A	76	LEU	0	0.002	-0.016	13.484	0.019	0.019	0.000	0.000	0.000	0.000
42	A	77	ILE	0	-0.017	-0.015	16.343	0.016	0.016	0.000	0.000	0.000	0.000
43	A	78	THR	0	-0.019	-0.008	19.604	0.027	0.027	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.785	-0.857	21.289	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	80	SER	0	-0.025	0.011	23.239	0.009	0.009	0.000	0.000	0.000	0.000
46	A	81	LEU	0	-0.008	-0.018	26.525	0.010	0.010	0.000	0.000	0.000	0.000
47	A	82	GLU	-1	-0.898	-0.925	29.111	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	83	ARG	1	0.919	0.960	32.141	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	84	SER	0	0.009	0.004	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	85	THR	0	-0.088	-0.054	37.916	0.006	0.006	0.000	0.000	0.000	0.000
51	A	86	LEU	0	0.028	0.020	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	87	SER	0	-0.042	-0.042	40.782	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	88	LEU	0	-0.018	-0.020	44.353	0.002	0.002	0.000	0.000	0.000	0.000
54	A	89	TYR	0	0.037	0.032	46.214	0.001	0.001	0.000	0.000	0.000	0.000
55	A	90	PRO	0	-0.013	-0.022	50.171	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	91	THR	0	-0.048	-0.016	52.773	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	92	GLY	0	0.034	0.023	51.708	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	93	ASN	0	-0.060	-0.035	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	94	VAL	0	0.017	-0.009	42.470	0.000	0.000	0.000	0.000	0.000	0.000
60	A	95	ALA	0	0.012	0.024	44.992	0.003	0.003	0.000	0.000	0.000	0.000
61	A	96	GLU	-1	-0.865	-0.897	40.278	0.036	0.036	0.000	0.000	0.000	0.000
62	A	97	TYR	0	-0.104	-0.055	37.421	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	98	GLU	-1	-0.744	-0.850	33.850	0.006	0.006	0.000	0.000	0.000	0.000
64	A	99	LEU	0	-0.068	-0.040	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	100	ILE	0	0.024	-0.006	27.963	0.006	0.006	0.000	0.000	0.000	0.000
66	A	101	TYR	0	-0.097	-0.068	21.405	0.006	0.006	0.000	0.000	0.000	0.000
67	A	102	PHE	0	0.022	0.010	24.373	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	103	VAL	0	0.005	-0.020	18.469	0.010	0.010	0.000	0.000	0.000	0.000
69	A	104	GLU	-1	-0.876	-0.910	19.426	-0.266	-0.266	0.000	0.000	0.000	0.000
70	A	105	PHE	0	-0.021	-0.033	12.078	0.040	0.040	0.000	0.000	0.000	0.000
71	A	106	ALA	0	0.016	0.002	14.481	0.001	0.001	0.000	0.000	0.000	0.000
72	A	107	VAL	0	0.027	0.031	8.411	0.002	0.002	0.000	0.000	0.000	0.000
73	A	108	ALA	0	0.016	0.009	10.186	0.143	0.143	0.000	0.000	0.000	0.000
74	A	109	LEU	0	0.020	0.033	7.492	-0.310	-0.310	0.000	0.000	0.000	0.000
75	A	110	PRO	0	0.032	0.019	6.869	0.482	0.482	0.000	0.000	0.000	0.000
76	A	111	GLY	0	0.030	0.005	9.827	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	112	LYS	1	0.759	0.883	12.165	1.205	1.205	0.000	0.000	0.000	0.000
78	A	113	GLU	-1	-0.836	-0.890	13.880	-0.893	-0.893	0.000	0.000	0.000	0.000
79	A	114	ALA	0	0.013	-0.028	13.719	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	115	GLN	0	-0.040	-0.022	13.933	0.063	0.063	0.000	0.000	0.000	0.000
81	A	116	PRO	0	-0.011	0.003	14.968	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	117	PHE	0	0.017	0.005	13.743	0.014	0.014	0.000	0.000	0.000	0.000
83	A	118	LYS	1	0.868	0.907	17.344	0.248	0.248	0.000	0.000	0.000	0.000
84	A	119	ILE	0	-0.046	-0.020	16.277	0.010	0.010	0.000	0.000	0.000	0.000
85	A	120	GLU	-1	-0.866	-0.939	20.768	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	121	ILE	0	-0.071	-0.033	21.191	0.013	0.013	0.000	0.000	0.000	0.000
87	A	122	ARG	1	0.849	0.917	25.399	0.009	0.009	0.000	0.000	0.000	0.000
88	A	123	ARG	1	0.811	0.875	27.132	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	124	ASP	-1	-0.808	-0.890	31.132	0.025	0.025	0.000	0.000	0.000	0.000
90	A	125	TYR	0	-0.062	-0.045	34.939	0.007	0.007	0.000	0.000	0.000	0.000
91	A	126	LEU	0	0.023	0.011	37.113	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	127	ASP	-1	-0.795	-0.893	40.501	0.042	0.042	0.000	0.000	0.000	0.000
93	A	128	ASP	-1	-0.835	-0.920	42.038	0.058	0.058	0.000	0.000	0.000	0.000
94	A	129	PRO	0	-0.013	-0.031	43.785	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	130	ARG	1	0.867	0.954	43.102	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	131	THR	0	0.059	0.019	45.529	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	132	ALA	0	0.090	0.033	43.867	0.003	0.003	0.000	0.000	0.000	0.000
98	A	133	LEU	0	-0.002	0.001	40.470	0.002	0.002	0.000	0.000	0.000	0.000
99	A	134	ALA	0	-0.046	-0.042	40.339	0.005	0.005	0.000	0.000	0.000	0.000
100	A	135	LYS	1	0.917	0.977	39.845	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	136	SER	0	-0.050	-0.024	37.341	0.000	0.000	0.000	0.000	0.000	0.000
102	A	137	ARG	1	0.885	0.936	35.620	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	138	GLU	-1	-0.887	-0.936	34.769	0.082	0.082	0.000	0.000	0.000	0.000
104	A	139	MET	0	0.022	0.020	33.199	0.005	0.005	0.000	0.000	0.000	0.000
105	A	140	GLU	-1	-0.818	-0.916	29.111	0.093	0.093	0.000	0.000	0.000	0.000
106	A	141	LEU	0	-0.050	-0.024	29.782	0.013	0.013	0.000	0.000	0.000	0.000
107	A	142	LEU	0	0.053	0.032	28.862	0.015	0.015	0.000	0.000	0.000	0.000
108	A	143	VAL	0	0.018	0.010	26.740	0.008	0.008	0.000	0.000	0.000	0.000
109	A	144	LYS	1	0.827	0.895	25.103	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	145	GLU	-1	-0.813	-0.876	23.716	0.187	0.187	0.000	0.000	0.000	0.000
111	A	146	MET	0	-0.025	-0.007	23.191	0.020	0.020	0.000	0.000	0.000	0.000
112	A	147	ARG	1	0.927	0.962	21.340	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	148	ILE	0	-0.020	0.006	19.032	0.027	0.027	0.000	0.000	0.000	0.000
114	A	149	GLN	0	0.005	-0.001	18.184	0.028	0.028	0.000	0.000	0.000	0.000
115	A	150	ALA	0	-0.006	0.003	18.380	0.002	0.002	0.000	0.000	0.000	0.000
116	A	151	ALA	0	0.002	-0.004	15.280	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	152	ASP	-1	-0.842	-0.921	13.766	0.657	0.657	0.000	0.000	0.000	0.000
118	A	153	ARG	1	0.920	0.973	13.477	-0.126	-0.126	0.000	0.000	0.000	0.000
119	A	154	ILE	0	0.019	0.015	11.385	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.024	0.014	8.013	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.008	0.010	9.069	0.038	0.038	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.026	-0.017	11.127	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	158	MET	0	-0.054	-0.023	4.449	-0.038	0.013	-0.001	-0.001	-0.049	0.000
124	A	159	ALA	0	0.066	0.040	6.612	-0.414	-0.414	0.000	0.000	0.000	0.000
125	A	160	SER	0	-0.071	-0.050	7.636	-0.147	-0.147	0.000	0.000	0.000	0.000
126	A	161	THR	0	-0.081	-0.044	9.047	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	162	GLU	-1	-0.895	-0.973	3.155	-10.399	-8.910	0.033	-0.841	-0.681	-0.007
128	A	163	VAL	0	-0.018	0.008	7.710	0.000	0.000	0.000	0.000	0.000	0.000
129	A	164	ASN	0	-0.022	-0.017	10.071	0.244	0.244	0.000	0.000	0.000	0.000
130	A	165	LEU	0	-0.027	-0.012	9.229	0.138	0.138	0.000	0.000	0.000	0.000
131	A	166	GLU	-1	-0.970	-0.976	9.744	-1.066	-1.066	0.000	0.000	0.000	0.000
132	A	167	HIS	0	-0.094	-0.034	12.069	0.295	0.295	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ASN)