FMO DATABASE

FMODB ID: G5681

Calculation Name: 2P61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P61

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1X9

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-999923.036678
FMO2-HF: Nuclear repulsion	950852.353995
FMO2-HF: Total energy	-49070.682683
FMO2-MP2: Total energy	-49215.123103

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:34:GLU)

Summations of interaction energy for fragment #1(A:34:GLU)

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.
75.004	79.499	0.184	-1.868	-2.811	0.008

Interaction energy analysis for fragmet #1(A:34:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.971

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	36	PHE	0	-0.059	-0.052	3.172	-10.707	-7.697	0.056	-1.431	-1.634	0.009
4	A	37	ASP	-1	-0.906	-0.936	2.960	30.690	31.855	0.129	-0.403	-0.892	-0.001
5	A	38	ILE	0	0.042	0.026	4.751	-2.177	-1.857	-0.001	-0.034	-0.285	0.000
6	A	39	LEU	0	-0.091	-0.046	6.719	-3.511	-3.511	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.922	-0.988	8.191	18.346	18.346	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.827	-0.893	9.120	24.419	24.419	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.048	-0.026	10.831	-1.688	-1.688	0.000	0.000	0.000	0.000
10	A	43	LYS	1	0.820	0.915	12.370	-20.364	-20.364	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.936	-0.962	13.357	17.379	17.379	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.855	-0.932	14.920	17.657	17.657	0.000	0.000	0.000	0.000
13	A	46	HIS	0	-0.075	-0.035	16.653	-0.922	-0.922	0.000	0.000	0.000	0.000
14	A	47	PHE	0	-0.125	-0.058	18.304	-1.059	-1.059	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.755	-0.892	19.191	12.746	12.746	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.925	0.988	21.154	-12.862	-12.862	0.000	0.000	0.000	0.000
17	A	50	LEU	0	-0.054	-0.036	22.746	-0.594	-0.594	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.060	-0.024	24.103	-0.566	-0.566	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.942	-0.966	25.410	11.314	11.314	0.000	0.000	0.000	0.000
20	A	53	GLU	-1	-0.826	-0.925	26.499	10.789	10.789	0.000	0.000	0.000	0.000
21	A	54	ALA	0	-0.059	-0.021	28.747	-0.403	-0.403	0.000	0.000	0.000	0.000
22	A	55	VAL	0	-0.029	-0.021	30.079	-0.411	-0.411	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.930	-0.966	30.837	9.527	9.527	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.800	-0.851	33.202	7.876	7.876	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.002	0.018	34.365	-0.342	-0.342	0.000	0.000	0.000	0.000
26	A	59	ILE	0	-0.048	-0.017	35.705	-0.331	-0.331	0.000	0.000	0.000	0.000
27	A	60	ASP	-1	-0.901	-0.946	37.413	7.570	7.570	0.000	0.000	0.000	0.000
28	A	61	SER	0	0.032	-0.026	38.689	-0.272	-0.272	0.000	0.000	0.000	0.000
29	A	62	GLY	0	0.030	0.009	40.640	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	63	ASN	0	-0.033	-0.032	41.223	-0.372	-0.372	0.000	0.000	0.000	0.000
31	A	64	GLU	-1	-0.954	-0.987	43.312	6.639	6.639	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.073	-0.025	44.808	-0.212	-0.212	0.000	0.000	0.000	0.000
33	A	66	VAL	0	-0.053	-0.036	46.603	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	67	ARG	1	0.911	0.980	46.997	-6.586	-6.586	0.000	0.000	0.000	0.000
35	A	68	SER	0	0.001	-0.004	49.510	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	69	PRO	0	0.064	0.069	49.966	0.117	0.117	0.000	0.000	0.000	0.000
37	A	70	THR	0	-0.051	-0.042	49.275	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	71	PRO	0	0.048	-0.008	49.783	0.083	0.083	0.000	0.000	0.000	0.000
39	A	72	SER	0	-0.094	-0.038	47.106	0.163	0.163	0.000	0.000	0.000	0.000
40	A	73	ASN	0	0.116	0.043	45.172	0.212	0.212	0.000	0.000	0.000	0.000
41	A	74	LEU	0	-0.002	0.014	44.666	0.132	0.132	0.000	0.000	0.000	0.000
42	A	75	LYS	1	0.924	0.937	43.375	-6.335	-6.335	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.834	0.902	38.403	-7.613	-7.613	0.000	0.000	0.000	0.000
44	A	77	TYR	0	0.016	0.011	39.529	0.108	0.108	0.000	0.000	0.000	0.000
45	A	78	LYS	1	0.903	0.941	39.603	-6.518	-6.518	0.000	0.000	0.000	0.000
46	A	79	ASN	0	-0.064	-0.041	37.670	0.062	0.062	0.000	0.000	0.000	0.000
47	A	80	ALA	0	0.062	0.055	35.528	0.215	0.215	0.000	0.000	0.000	0.000
48	A	81	ILE	0	0.047	0.023	34.767	0.242	0.242	0.000	0.000	0.000	0.000
49	A	82	LYS	1	0.896	0.943	35.048	-7.570	-7.570	0.000	0.000	0.000	0.000
50	A	83	GLU	-1	-0.933	-0.975	31.155	9.039	9.039	0.000	0.000	0.000	0.000
51	A	84	PHE	0	0.025	0.007	29.569	0.267	0.267	0.000	0.000	0.000	0.000
52	A	85	LEU	0	-0.002	-0.017	30.333	0.257	0.257	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.884	0.952	28.777	-8.779	-8.779	0.000	0.000	0.000	0.000
54	A	87	LEU	0	-0.029	-0.001	24.739	0.287	0.287	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.078	0.044	25.509	0.386	0.386	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.895	-0.947	26.795	9.626	9.626	0.000	0.000	0.000	0.000
57	A	90	LYS	1	0.859	0.941	22.759	-11.183	-11.183	0.000	0.000	0.000	0.000
58	A	91	LYS	1	0.895	0.934	20.893	-12.767	-12.767	0.000	0.000	0.000	0.000
59	A	92	ILE	0	-0.030	-0.009	22.940	0.190	0.190	0.000	0.000	0.000	0.000
60	A	93	TYR	0	-0.039	-0.035	24.818	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.923	0.955	15.805	-14.928	-14.928	0.000	0.000	0.000	0.000
62	A	95	LEU	0	0.032	0.024	18.958	0.552	0.552	0.000	0.000	0.000	0.000
63	A	96	ALA	0	-0.056	-0.020	19.397	-0.537	-0.537	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.052	0.027	20.062	0.517	0.517	0.000	0.000	0.000	0.000
65	A	98	SER	0	-0.046	-0.015	21.637	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	99	PHE	0	-0.045	-0.035	23.742	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.859	-0.930	25.419	10.238	10.238	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.040	0.049	24.556	-0.462	-0.462	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.011	-0.035	27.207	0.026	0.026	0.000	0.000	0.000	0.000
70	A	103	SER	0	-0.019	-0.023	30.870	-0.292	-0.292	0.000	0.000	0.000	0.000
71	A	104	GLY	0	0.057	0.037	29.232	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	105	ARG	1	0.910	0.956	27.547	-9.972	-9.972	0.000	0.000	0.000	0.000
73	A	106	ALA	0	-0.014	0.011	31.122	-0.197	-0.197	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.950	0.973	33.002	-9.006	-9.006	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.031	0.029	29.894	-0.209	-0.209	0.000	0.000	0.000	0.000
76	A	109	HIS	0	-0.015	-0.010	33.641	0.009	0.009	0.000	0.000	0.000	0.000
77	A	110	LEU	0	0.011	-0.004	36.055	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	111	VAL	0	0.026	0.015	36.298	-0.152	-0.152	0.000	0.000	0.000	0.000
79	A	112	VAL	0	-0.010	0.001	34.447	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.961	-0.989	37.678	6.846	6.846	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.922	-0.963	40.915	6.928	6.928	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.031	-0.014	38.039	-0.148	-0.148	0.000	0.000	0.000	0.000
83	A	116	ASN	0	-0.054	-0.032	38.982	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.866	-0.928	42.624	6.138	6.138	0.000	0.000	0.000	0.000
85	A	118	LYS	1	0.926	0.996	44.217	-6.616	-6.616	0.000	0.000	0.000	0.000
86	A	119	LEU	0	-0.024	-0.019	40.903	-0.147	-0.147	0.000	0.000	0.000	0.000
87	A	120	MET	0	-0.045	-0.020	45.331	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	121	ASP	-1	-0.835	-0.923	48.089	5.978	5.978	0.000	0.000	0.000	0.000
89	A	122	LEU	0	-0.058	-0.036	46.281	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	123	THR	0	-0.053	-0.039	47.881	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.948	-0.956	50.350	5.520	5.520	0.000	0.000	0.000	0.000
92	A	125	LYS	1	0.854	0.901	53.069	-5.598	-5.598	0.000	0.000	0.000	0.000
93	A	126	ILE	0	0.001	-0.004	50.332	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.068	-0.028	51.513	-0.089	-0.089	0.000	0.000	0.000	0.000
95	A	128	LYS	1	0.902	0.968	55.873	-5.350	-5.350	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.005	0.002	57.958	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	130	GLU	-1	-0.841	-0.899	57.990	5.192	5.192	0.000	0.000	0.000	0.000
98	A	131	TRP	0	-0.007	-0.040	53.598	0.078	0.078	0.000	0.000	0.000	0.000
99	A	132	GLN	0	0.019	0.008	58.154	0.014	0.014	0.000	0.000	0.000	0.000
100	A	133	THR	0	-0.014	-0.006	58.799	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	134	ILE	0	-0.084	-0.005	52.238	0.079	0.079	0.000	0.000	0.000	0.000
102	A	135	ASN	0	0.048	0.007	53.175	0.031	0.031	0.000	0.000	0.000	0.000
103	A	136	LEU	0	0.022	-0.001	48.743	0.081	0.081	0.000	0.000	0.000	0.000
104	A	137	ALA	0	0.077	0.043	48.478	0.100	0.100	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.035	0.011	47.437	0.119	0.119	0.000	0.000	0.000	0.000
106	A	139	ARG	1	0.904	0.951	47.481	-5.943	-5.943	0.000	0.000	0.000	0.000
107	A	140	ILE	0	-0.010	0.002	43.076	0.104	0.104	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.957	-0.960	42.981	6.851	6.851	0.000	0.000	0.000	0.000
109	A	142	GLU	-1	-0.947	-0.971	42.420	6.722	6.722	0.000	0.000	0.000	0.000
110	A	143	ILE	0	0.013	0.002	40.446	0.126	0.126	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.043	0.001	38.611	0.217	0.217	0.000	0.000	0.000	0.000
112	A	145	GLY	0	-0.031	0.014	37.827	0.210	0.210	0.000	0.000	0.000	0.000
113	A	146	LEU	0	0.008	-0.012	37.749	0.232	0.232	0.000	0.000	0.000	0.000
114	A	147	ILE	0	-0.019	0.001	33.716	0.203	0.203	0.000	0.000	0.000	0.000
115	A	148	LEU	0	0.027	0.001	33.253	0.303	0.303	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.054	-0.030	32.996	0.294	0.294	0.000	0.000	0.000	0.000
117	A	150	LEU	0	0.000	0.005	32.008	0.262	0.262	0.000	0.000	0.000	0.000
118	A	151	TYR	0	0.034	0.010	26.192	0.139	0.139	0.000	0.000	0.000	0.000
119	A	152	ARG	1	0.856	0.951	28.021	-9.028	-9.028	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.901	-0.963	26.171	9.538	9.538	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:GLU)