FMO DATABASE

FMODB ID: NN9ZQ

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	OptAll
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	-1005587.606943
FMO2-HF: Nuclear repulsion	956514.184187
FMO2-HF: Total energy	-49073.422756
FMO2-MP2: Total energy	-49217.720538

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.
60.345	63.713	7.922	-5.696	-5.594	-0.04

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 : -0.945 / q_NPA : -0.981

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	-0.006	-0.034	3.186	-10.925	-8.103	0.074	-1.377	-1.519	0.008
4	A	37	ASP	-1	-0.862	-0.908	1.932	24.745	24.934	7.849	-4.243	-3.795	-0.048
5	A	38	ILE	0	0.064	0.031	4.338	-2.746	-2.389	-0.001	-0.076	-0.280	0.000
6	A	39	LEU	0	-0.069	-0.024	6.395	-3.095	-3.095	0.000	0.000	0.000	0.000
7	A	40	GLU	-1	-0.824	-0.896	7.582	16.510	16.510	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.850	-0.914	7.985	23.171	23.171	0.000	0.000	0.000	0.000
9	A	42	VAL	0	-0.014	-0.016	10.377	-1.569	-1.569	0.000	0.000	0.000	0.000
10	A	43	LYS	1	0.727	0.838	10.873	-21.273	-21.273	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.955	-0.969	13.341	15.444	15.444	0.000	0.000	0.000	0.000
12	A	45	ASP	-1	-0.858	-0.930	14.534	16.200	16.200	0.000	0.000	0.000	0.000
13	A	46	HIS	0	-0.066	-0.032	16.359	-0.902	-0.902	0.000	0.000	0.000	0.000
14	A	47	PHE	0	-0.058	-0.031	17.836	-0.893	-0.893	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.767	-0.880	19.006	11.764	11.764	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.838	0.910	20.496	-12.324	-12.324	0.000	0.000	0.000	0.000
17	A	50	LEU	0	-0.048	-0.020	21.731	-0.580	-0.580	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.057	-0.027	23.657	-0.579	-0.579	0.000	0.000	0.000	0.000
19	A	52	GLU	-1	-0.938	-0.970	24.662	10.918	10.918	0.000	0.000	0.000	0.000
20	A	53	GLU	-1	-0.753	-0.871	25.713	10.620	10.620	0.000	0.000	0.000	0.000
21	A	54	ALA	0	-0.057	-0.025	28.101	-0.417	-0.417	0.000	0.000	0.000	0.000
22	A	55	VAL	0	-0.018	-0.011	29.442	-0.392	-0.392	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.932	-0.963	30.325	9.008	9.008	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.776	-0.854	32.507	7.736	7.736	0.000	0.000	0.000	0.000
25	A	58	VAL	0	-0.033	0.007	34.096	-0.342	-0.342	0.000	0.000	0.000	0.000
26	A	59	ILE	0	0.005	0.005	35.097	-0.318	-0.318	0.000	0.000	0.000	0.000
27	A	60	ASP	-1	-0.824	-0.880	36.853	7.350	7.350	0.000	0.000	0.000	0.000
28	A	61	SER	0	-0.056	-0.069	37.922	-0.294	-0.294	0.000	0.000	0.000	0.000
29	A	62	GLY	0	0.045	0.010	39.858	-0.215	-0.215	0.000	0.000	0.000	0.000
30	A	63	ASN	0	-0.046	-0.043	40.541	-0.337	-0.337	0.000	0.000	0.000	0.000
31	A	64	GLU	-1	-0.806	-0.879	42.806	6.340	6.340	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.057	-0.021	44.205	-0.186	-0.186	0.000	0.000	0.000	0.000
33	A	66	VAL	0	-0.015	-0.020	45.793	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	67	ARG	1	0.800	0.889	45.773	-6.581	-6.581	0.000	0.000	0.000	0.000
35	A	68	SER	0	-0.019	-0.017	48.624	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	69	PRO	0	0.045	0.053	49.073	0.112	0.112	0.000	0.000	0.000	0.000
37	A	70	THR	0	-0.031	-0.024	48.548	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	71	PRO	0	0.025	-0.013	48.598	0.112	0.112	0.000	0.000	0.000	0.000
39	A	72	SER	0	-0.028	-0.008	45.454	0.082	0.082	0.000	0.000	0.000	0.000
40	A	73	ASN	0	0.036	0.005	44.322	0.240	0.240	0.000	0.000	0.000	0.000
41	A	74	LEU	0	0.026	0.026	43.649	0.140	0.140	0.000	0.000	0.000	0.000
42	A	75	LYS	1	0.900	0.948	42.997	-6.237	-6.237	0.000	0.000	0.000	0.000
43	A	76	ARG	1	0.722	0.826	37.486	-7.521	-7.521	0.000	0.000	0.000	0.000
44	A	77	TYR	0	0.048	0.017	38.916	0.089	0.089	0.000	0.000	0.000	0.000
45	A	78	LYS	1	0.924	0.938	38.700	-6.435	-6.435	0.000	0.000	0.000	0.000
46	A	79	ASN	0	-0.041	-0.031	36.835	0.089	0.089	0.000	0.000	0.000	0.000
47	A	80	ALA	0	0.066	0.048	34.609	0.201	0.201	0.000	0.000	0.000	0.000
48	A	81	ILE	0	0.033	0.019	33.745	0.234	0.234	0.000	0.000	0.000	0.000
49	A	82	LYS	1	0.857	0.935	33.958	-7.464	-7.464	0.000	0.000	0.000	0.000
50	A	83	GLU	-1	-0.832	-0.908	30.768	8.883	8.883	0.000	0.000	0.000	0.000
51	A	84	PHE	0	0.080	0.040	29.053	0.290	0.290	0.000	0.000	0.000	0.000
52	A	85	LEU	0	0.002	0.001	29.105	0.266	0.266	0.000	0.000	0.000	0.000
53	A	86	LYS	1	0.783	0.869	28.549	-8.527	-8.527	0.000	0.000	0.000	0.000
54	A	87	LEU	0	-0.049	-0.012	23.963	0.335	0.335	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.029	0.014	24.763	0.366	0.366	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.863	-0.918	26.104	9.255	9.255	0.000	0.000	0.000	0.000
57	A	90	LYS	1	0.892	0.948	22.112	-10.751	-10.751	0.000	0.000	0.000	0.000
58	A	91	LYS	1	0.834	0.918	21.064	-11.650	-11.650	0.000	0.000	0.000	0.000
59	A	92	ILE	0	-0.005	-0.001	21.954	0.224	0.224	0.000	0.000	0.000	0.000
60	A	93	TYR	0	-0.094	-0.069	23.783	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	94	LYS	1	0.844	0.934	13.470	-16.037	-16.037	0.000	0.000	0.000	0.000
62	A	95	LEU	0	0.028	0.003	17.673	0.656	0.656	0.000	0.000	0.000	0.000
63	A	96	ALA	0	-0.031	-0.015	18.949	-0.531	-0.531	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.047	0.024	19.076	0.524	0.524	0.000	0.000	0.000	0.000
65	A	98	SER	0	-0.046	-0.013	20.480	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	99	PHE	0	-0.048	-0.037	22.609	-0.480	-0.480	0.000	0.000	0.000	0.000
67	A	100	ASP	-1	-0.770	-0.872	24.044	10.228	10.228	0.000	0.000	0.000	0.000
68	A	101	MET	0	0.054	0.038	23.103	-0.431	-0.431	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.025	-0.014	26.301	-0.189	-0.189	0.000	0.000	0.000	0.000
70	A	103	SER	0	-0.015	-0.004	29.902	-0.303	-0.303	0.000	0.000	0.000	0.000
71	A	104	GLY	0	0.065	0.037	28.614	-0.209	-0.209	0.000	0.000	0.000	0.000
72	A	105	ARG	1	0.860	0.904	26.896	-9.786	-9.786	0.000	0.000	0.000	0.000
73	A	106	ALA	0	-0.021	0.000	30.212	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.829	0.879	30.747	-9.023	-9.023	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.017	0.018	28.766	-0.157	-0.157	0.000	0.000	0.000	0.000
76	A	109	HIS	0	-0.048	-0.027	32.539	0.045	0.045	0.000	0.000	0.000	0.000
77	A	110	LEU	0	0.005	-0.003	35.294	-0.153	-0.153	0.000	0.000	0.000	0.000
78	A	111	VAL	0	0.040	0.020	35.313	-0.161	-0.161	0.000	0.000	0.000	0.000
79	A	112	VAL	0	0.010	0.010	33.615	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.919	-0.939	36.730	6.847	6.847	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.904	-0.955	40.155	6.913	6.913	0.000	0.000	0.000	0.000
82	A	115	VAL	0	0.000	-0.011	37.306	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	116	ASN	0	-0.083	-0.057	38.006	-0.150	-0.150	0.000	0.000	0.000	0.000
84	A	117	GLU	-1	-0.894	-0.936	41.766	6.093	6.093	0.000	0.000	0.000	0.000
85	A	118	LYS	1	0.797	0.895	43.261	-6.480	-6.480	0.000	0.000	0.000	0.000
86	A	119	LEU	0	0.001	-0.002	40.126	-0.126	-0.126	0.000	0.000	0.000	0.000
87	A	120	MET	0	-0.031	0.013	44.574	-0.130	-0.130	0.000	0.000	0.000	0.000
88	A	121	ASP	-1	-0.763	-0.855	47.406	5.828	5.828	0.000	0.000	0.000	0.000
89	A	122	LEU	0	-0.004	-0.002	45.513	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	123	THR	0	-0.040	-0.045	47.180	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.859	-0.924	49.630	5.362	5.362	0.000	0.000	0.000	0.000
92	A	125	LYS	1	0.843	0.903	52.681	-5.496	-5.496	0.000	0.000	0.000	0.000
93	A	126	ILE	0	-0.013	0.002	49.210	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.059	-0.029	50.646	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	128	LYS	1	0.807	0.911	55.014	-5.399	-5.399	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.013	0.006	56.934	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	130	GLU	-1	-0.775	-0.865	57.178	5.150	5.150	0.000	0.000	0.000	0.000
98	A	131	TRP	0	0.014	-0.028	52.695	0.068	0.068	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.032	-0.020	57.405	0.017	0.017	0.000	0.000	0.000	0.000
100	A	133	THR	0	-0.027	-0.008	58.186	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	134	ILE	0	-0.045	-0.007	51.743	0.059	0.059	0.000	0.000	0.000	0.000
102	A	135	ASN	0	-0.003	-0.016	52.562	0.081	0.081	0.000	0.000	0.000	0.000
103	A	136	LEU	0	0.005	0.007	48.412	0.074	0.074	0.000	0.000	0.000	0.000
104	A	137	ALA	0	0.036	0.025	47.609	0.103	0.103	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.092	0.048	46.576	0.121	0.121	0.000	0.000	0.000	0.000
106	A	139	ARG	1	0.765	0.852	46.514	-5.875	-5.875	0.000	0.000	0.000	0.000
107	A	140	ILE	0	-0.017	0.006	42.420	0.112	0.112	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.943	-0.975	42.092	6.695	6.695	0.000	0.000	0.000	0.000
109	A	142	GLU	-1	-0.840	-0.909	41.767	6.548	6.548	0.000	0.000	0.000	0.000
110	A	143	ILE	0	-0.012	-0.013	39.666	0.155	0.155	0.000	0.000	0.000	0.000
111	A	144	ASN	0	0.053	0.023	37.968	0.234	0.234	0.000	0.000	0.000	0.000
112	A	145	GLY	0	0.018	0.019	36.997	0.230	0.230	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.036	-0.011	36.979	0.216	0.216	0.000	0.000	0.000	0.000
114	A	147	ILE	0	0.014	0.005	33.125	0.201	0.201	0.000	0.000	0.000	0.000
115	A	148	LEU	0	-0.003	-0.004	32.679	0.298	0.298	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.056	-0.037	32.236	0.330	0.330	0.000	0.000	0.000	0.000
117	A	150	LEU	0	-0.022	-0.009	31.052	0.222	0.222	0.000	0.000	0.000	0.000
118	A	151	TYR	0	0.020	0.006	25.256	0.152	0.152	0.000	0.000	0.000	0.000
119	A	152	ARG	1	0.875	0.956	27.119	-8.762	-8.762	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.840	-0.896	26.056	9.834	9.834	0.000	0.000	0.000	0.000

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