FMO DATABASE

FMODB ID: 895GY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1002830.367132
FMO2-HF: Nuclear repulsion	953757.96603
FMO2-HF: Total energy	-49072.401102
FMO2-MP2: Total energy	-49216.75532

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.
68.564	73.133	0.318	-1.902	-2.985	0.007

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 : -0.901 / q_NPA : -0.965

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	-0.051	-0.054	3.007	-10.724	-7.660	0.058	-1.428	-1.694	0.008
4	A	37	ASP	-1	-0.900	-0.932	2.745	30.526	31.733	0.261	-0.438	-1.030	-0.001
5	A	38	ILE	0	0.029	0.018	4.751	-2.345	-2.047	-0.001	-0.036	-0.261	0.000
6	A	39	LEU	0	-0.090	-0.038	6.718	-3.353	-3.353	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.837	-0.937	8.058	17.950	17.950	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.832	-0.894	9.149	23.222	23.222	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.042	-0.030	10.841	-1.578	-1.578	0.000	0.000	0.000	0.000
10	A	43	LYS	1	0.738	0.864	11.311	-21.436	-21.436	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.949	-0.969	13.780	16.046	16.046	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.856	-0.929	15.035	16.485	16.485	0.000	0.000	0.000	0.000
13	A	46	HIS	0	-0.063	-0.036	16.661	-0.919	-0.919	0.000	0.000	0.000	0.000
14	A	47	PHE	0	-0.091	-0.043	18.309	-0.953	-0.953	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.765	-0.891	19.277	12.092	12.092	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.840	0.925	21.166	-12.306	-12.306	0.000	0.000	0.000	0.000
17	A	50	LEU	0	-0.076	-0.041	22.463	-0.593	-0.593	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.050	-0.022	24.110	-0.555	-0.555	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.922	-0.959	25.414	11.064	11.064	0.000	0.000	0.000	0.000
20	A	53	GLU	-1	-0.749	-0.868	26.683	10.638	10.638	0.000	0.000	0.000	0.000
21	A	54	ALA	0	-0.056	-0.020	28.765	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	55	VAL	0	-0.043	-0.027	29.841	-0.412	-0.412	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.930	-0.959	31.089	9.175	9.175	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.793	-0.855	33.213	7.823	7.823	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.002	0.007	34.681	-0.337	-0.337	0.000	0.000	0.000	0.000
26	A	59	ILE	0	-0.028	-0.008	35.835	-0.328	-0.328	0.000	0.000	0.000	0.000
27	A	60	ASP	-1	-0.856	-0.899	37.422	7.471	7.471	0.000	0.000	0.000	0.000
28	A	61	SER	0	0.011	-0.032	38.781	-0.285	-0.285	0.000	0.000	0.000	0.000
29	A	62	GLY	0	0.051	0.021	40.641	-0.220	-0.220	0.000	0.000	0.000	0.000
30	A	63	ASN	0	-0.067	-0.050	41.128	-0.345	-0.345	0.000	0.000	0.000	0.000
31	A	64	GLU	-1	-0.818	-0.895	43.321	6.469	6.469	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.087	-0.026	44.818	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	66	VAL	0	-0.045	-0.037	46.602	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	67	ARG	1	0.785	0.891	46.707	-6.627	-6.627	0.000	0.000	0.000	0.000
35	A	68	SER	0	0.001	-0.006	49.513	-0.149	-0.149	0.000	0.000	0.000	0.000
36	A	69	PRO	0	0.064	0.065	49.974	0.111	0.111	0.000	0.000	0.000	0.000
37	A	70	THR	0	-0.043	-0.035	49.362	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	71	PRO	0	0.055	-0.003	49.751	0.082	0.082	0.000	0.000	0.000	0.000
39	A	72	SER	0	-0.038	-0.008	46.182	0.122	0.122	0.000	0.000	0.000	0.000
40	A	73	ASN	0	0.032	-0.006	45.172	0.225	0.225	0.000	0.000	0.000	0.000
41	A	74	LEU	0	0.021	0.023	44.670	0.127	0.127	0.000	0.000	0.000	0.000
42	A	75	LYS	1	0.911	0.941	43.252	-6.292	-6.292	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.782	0.866	38.098	-7.586	-7.586	0.000	0.000	0.000	0.000
44	A	77	TYR	0	0.023	0.020	39.482	0.091	0.091	0.000	0.000	0.000	0.000
45	A	78	LYS	1	0.928	0.951	39.548	-6.451	-6.451	0.000	0.000	0.000	0.000
46	A	79	ASN	0	-0.046	-0.045	37.556	0.089	0.089	0.000	0.000	0.000	0.000
47	A	80	ALA	0	0.069	0.067	35.439	0.205	0.205	0.000	0.000	0.000	0.000
48	A	81	ILE	0	0.036	0.014	34.690	0.235	0.235	0.000	0.000	0.000	0.000
49	A	82	LYS	1	0.857	0.931	34.931	-7.534	-7.534	0.000	0.000	0.000	0.000
50	A	83	GLU	-1	-0.861	-0.919	31.527	8.882	8.882	0.000	0.000	0.000	0.000
51	A	84	PHE	0	0.025	0.003	29.707	0.264	0.264	0.000	0.000	0.000	0.000
52	A	85	LEU	0	0.008	-0.014	30.221	0.247	0.247	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.813	0.901	28.743	-8.722	-8.722	0.000	0.000	0.000	0.000
54	A	87	LEU	0	-0.033	-0.005	24.758	0.287	0.287	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.069	0.032	25.403	0.376	0.376	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.883	-0.935	26.707	9.444	9.444	0.000	0.000	0.000	0.000
57	A	90	LYS	1	0.866	0.942	22.641	-10.992	-10.992	0.000	0.000	0.000	0.000
58	A	91	LYS	1	0.860	0.916	21.180	-12.303	-12.303	0.000	0.000	0.000	0.000
59	A	92	ILE	0	-0.018	-0.006	22.870	0.161	0.161	0.000	0.000	0.000	0.000
60	A	93	TYR	0	-0.056	-0.045	24.749	0.023	0.023	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.942	0.970	14.783	-15.413	-15.413	0.000	0.000	0.000	0.000
62	A	95	LEU	0	0.035	0.022	18.794	0.536	0.536	0.000	0.000	0.000	0.000
63	A	96	ALA	0	-0.056	-0.021	19.393	-0.517	-0.517	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.053	0.027	19.859	0.535	0.535	0.000	0.000	0.000	0.000
65	A	98	SER	0	-0.042	-0.013	21.350	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	99	PHE	0	-0.047	-0.034	23.405	-0.470	-0.470	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.789	-0.888	25.076	10.257	10.257	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.058	0.045	24.240	-0.465	-0.465	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.033	-0.024	27.307	-0.141	-0.141	0.000	0.000	0.000	0.000
70	A	103	SER	0	-0.024	-0.019	30.844	-0.271	-0.271	0.000	0.000	0.000	0.000
71	A	104	GLY	0	0.076	0.039	29.189	-0.188	-0.188	0.000	0.000	0.000	0.000
72	A	105	ARG	1	0.857	0.917	27.882	-9.856	-9.856	0.000	0.000	0.000	0.000
73	A	106	ALA	0	-0.016	0.008	31.069	-0.202	-0.202	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.865	0.907	31.607	-9.135	-9.135	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.031	0.027	29.688	-0.219	-0.219	0.000	0.000	0.000	0.000
76	A	109	HIS	0	-0.044	-0.027	33.572	0.038	0.038	0.000	0.000	0.000	0.000
77	A	110	LEU	0	0.004	-0.007	35.984	-0.189	-0.189	0.000	0.000	0.000	0.000
78	A	111	VAL	0	-0.001	0.003	36.198	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	112	VAL	0	0.019	0.013	34.429	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.933	-0.955	37.589	6.864	6.864	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.900	-0.953	40.824	6.901	6.901	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.007	-0.015	38.058	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	116	ASN	0	-0.077	-0.045	38.736	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.870	-0.925	42.522	6.128	6.128	0.000	0.000	0.000	0.000
85	A	118	LYS	1	0.806	0.916	44.255	-6.568	-6.568	0.000	0.000	0.000	0.000
86	A	119	LEU	0	-0.011	-0.011	40.720	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	120	MET	0	-0.029	0.000	45.221	-0.123	-0.123	0.000	0.000	0.000	0.000
88	A	121	ASP	-1	-0.790	-0.877	47.980	5.799	5.799	0.000	0.000	0.000	0.000
89	A	122	LEU	0	0.007	-0.004	46.095	-0.109	-0.109	0.000	0.000	0.000	0.000
90	A	123	THR	0	-0.038	-0.041	47.810	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.879	-0.917	50.231	5.411	5.411	0.000	0.000	0.000	0.000
92	A	125	LYS	1	0.873	0.910	52.947	-5.562	-5.562	0.000	0.000	0.000	0.000
93	A	126	ILE	0	-0.010	-0.008	50.093	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.084	-0.025	51.335	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	128	LYS	1	0.825	0.920	55.747	-5.420	-5.420	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.032	-0.003	57.820	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	130	GLU	-1	-0.823	-0.898	57.951	5.169	5.169	0.000	0.000	0.000	0.000
98	A	131	TRP	0	0.000	-0.044	53.552	0.081	0.081	0.000	0.000	0.000	0.000
99	A	132	GLN	0	0.008	0.002	58.160	0.005	0.005	0.000	0.000	0.000	0.000
100	A	133	THR	0	-0.007	0.004	58.803	0.002	0.002	0.000	0.000	0.000	0.000
101	A	134	ILE	0	-0.063	0.006	52.230	0.081	0.081	0.000	0.000	0.000	0.000
102	A	135	ASN	0	0.012	-0.022	53.367	0.061	0.061	0.000	0.000	0.000	0.000
103	A	136	LEU	0	0.021	0.005	48.897	0.081	0.081	0.000	0.000	0.000	0.000
104	A	137	ALA	0	0.064	0.042	48.482	0.102	0.102	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.042	0.014	47.444	0.119	0.119	0.000	0.000	0.000	0.000
106	A	139	ARG	1	0.767	0.857	47.486	-5.892	-5.892	0.000	0.000	0.000	0.000
107	A	140	ILE	0	-0.010	0.004	43.103	0.112	0.112	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.943	-0.961	42.986	6.749	6.749	0.000	0.000	0.000	0.000
109	A	142	GLU	-1	-0.832	-0.898	42.426	6.628	6.628	0.000	0.000	0.000	0.000
110	A	143	ILE	0	0.016	-0.001	40.447	0.131	0.131	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.038	-0.004	38.615	0.242	0.242	0.000	0.000	0.000	0.000
112	A	145	GLY	0	-0.021	0.018	37.832	0.205	0.205	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.009	-0.019	37.754	0.232	0.232	0.000	0.000	0.000	0.000
114	A	147	ILE	0	-0.019	0.000	33.882	0.204	0.204	0.000	0.000	0.000	0.000
115	A	148	LEU	0	0.029	0.005	33.388	0.293	0.293	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.062	-0.036	33.001	0.280	0.280	0.000	0.000	0.000	0.000
117	A	150	LEU	0	-0.007	0.005	32.028	0.255	0.255	0.000	0.000	0.000	0.000
118	A	151	TYR	0	0.045	0.017	25.743	0.121	0.121	0.000	0.000	0.000	0.000
119	A	152	ARG	1	0.860	0.951	28.024	-8.890	-8.890	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.853	-0.913	26.616	9.917	9.917	0.000	0.000	0.000	0.000

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