FMO DATABASE

FMODB ID: 6Y43Z

Calculation Name: 2FIP-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FIP

Chain ID: E

ChEMBL ID:

UniProt ID: P03682

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:

Apendix: None

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1043824.38582
FMO2-HF: Nuclear repulsion	995742.821642
FMO2-HF: Total energy	-48081.564177
FMO2-MP2: Total energy	-48223.662988

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(E:2:PRO)

Summations of interaction energy for fragment #1(E:2:PRO)

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.
6.963	11.037	2.479	-2.753	-3.802	-0.01

Interaction energy analysis for fragmet #1(E:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.007

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	E	4	THR	0	-0.026	-0.003	3.626	-1.735	-0.035	0.000	-0.886	-0.815	0.003
4	E	5	GLN	0	0.085	0.016	6.277	0.465	0.465	0.000	0.000	0.000	0.000
5	E	6	ARG	1	0.911	0.952	8.652	0.799	0.799	0.000	0.000	0.000	0.000
6	E	7	GLY	0	0.033	0.017	7.992	0.156	0.156	0.000	0.000	0.000	0.000
7	E	8	ILE	0	-0.064	-0.029	8.067	0.250	0.250	0.000	0.000	0.000	0.000
8	E	9	TYR	0	0.043	0.021	2.806	-2.091	-1.494	0.187	-0.303	-0.481	0.001
9	E	10	HIS	0	0.019	-0.011	5.459	0.437	0.437	0.000	0.000	0.000	0.000
10	E	11	ASN	0	0.064	0.039	5.345	-0.557	-0.557	0.000	0.000	0.000	0.000
11	E	12	LEU	0	0.036	0.009	6.135	0.524	0.524	0.000	0.000	0.000	0.000
12	E	13	LYS	1	0.965	1.008	7.226	-2.051	-2.051	0.000	0.000	0.000	0.000
13	E	14	GLU	-1	-0.963	-1.007	2.765	12.052	13.829	2.292	-1.564	-2.506	-0.014
14	E	15	SER	0	-0.060	-0.060	5.256	-0.126	-0.126	0.000	0.000	0.000	0.000
15	E	16	GLU	-1	-0.847	-0.910	6.786	0.234	0.234	0.000	0.000	0.000	0.000
16	E	17	TYR	0	-0.053	-0.020	8.726	-0.168	-0.168	0.000	0.000	0.000	0.000
17	E	18	VAL	0	0.016	0.004	11.344	0.035	0.035	0.000	0.000	0.000	0.000
18	E	19	ALA	0	0.041	0.022	13.850	-0.045	-0.045	0.000	0.000	0.000	0.000
19	E	20	SER	0	0.007	0.000	17.616	0.021	0.021	0.000	0.000	0.000	0.000
20	E	21	ASN	0	0.123	0.081	20.160	-0.005	-0.005	0.000	0.000	0.000	0.000
21	E	22	THR	0	-0.083	-0.057	22.797	-0.015	-0.015	0.000	0.000	0.000	0.000
22	E	23	ASP	-1	-0.804	-0.887	24.252	0.142	0.142	0.000	0.000	0.000	0.000
23	E	24	VAL	0	-0.051	-0.040	20.585	0.016	0.016	0.000	0.000	0.000	0.000
24	E	25	THR	0	-0.033	-0.007	15.554	-0.014	-0.014	0.000	0.000	0.000	0.000
25	E	26	PHE	0	0.005	0.006	16.404	0.019	0.019	0.000	0.000	0.000	0.000
26	E	27	PHE	0	0.000	0.002	10.229	0.014	0.014	0.000	0.000	0.000	0.000
27	E	28	PHE	0	0.043	0.023	11.815	-0.034	-0.034	0.000	0.000	0.000	0.000
28	E	29	SER	0	-0.056	-0.025	9.134	0.033	0.033	0.000	0.000	0.000	0.000
29	E	30	SER	0	0.001	0.000	9.360	-0.181	-0.181	0.000	0.000	0.000	0.000
30	E	31	GLU	-1	-0.788	-0.894	11.531	0.015	0.015	0.000	0.000	0.000	0.000
31	E	32	LEU	0	-0.009	0.000	13.747	0.023	0.023	0.000	0.000	0.000	0.000
32	E	33	TYR	0	-0.054	-0.039	14.244	0.000	0.000	0.000	0.000	0.000	0.000
33	E	34	LEU	0	0.028	0.023	14.114	0.018	0.018	0.000	0.000	0.000	0.000
34	E	35	ASN	0	0.036	-0.003	16.284	0.026	0.026	0.000	0.000	0.000	0.000
35	E	36	LYS	1	0.959	1.020	19.232	0.009	0.009	0.000	0.000	0.000	0.000
36	E	37	PHE	0	-0.032	-0.025	19.291	0.003	0.003	0.000	0.000	0.000	0.000
37	E	38	LEU	0	-0.017	-0.027	18.932	0.004	0.004	0.000	0.000	0.000	0.000
38	E	39	ASP	-1	-0.866	-0.934	22.195	0.016	0.016	0.000	0.000	0.000	0.000
39	E	40	GLY	0	-0.034	-0.012	24.363	-0.005	-0.005	0.000	0.000	0.000	0.000
40	E	41	TYR	0	-0.029	-0.022	24.281	0.000	0.000	0.000	0.000	0.000	0.000
41	E	42	GLN	0	0.028	0.015	26.349	-0.002	-0.002	0.000	0.000	0.000	0.000
42	E	43	GLU	-1	-0.847	-0.932	29.681	0.023	0.023	0.000	0.000	0.000	0.000
43	E	44	TYR	0	-0.156	-0.088	28.135	-0.003	-0.003	0.000	0.000	0.000	0.000
44	E	45	ARG	1	0.839	0.893	27.658	-0.081	-0.081	0.000	0.000	0.000	0.000
45	E	46	LYS	1	0.936	0.989	31.557	-0.031	-0.031	0.000	0.000	0.000	0.000
46	E	47	LYS	1	0.901	0.953	30.846	-0.022	-0.022	0.000	0.000	0.000	0.000
47	E	48	PHE	0	-0.004	-0.018	30.764	-0.003	-0.003	0.000	0.000	0.000	0.000
48	E	49	ASN	0	0.041	0.023	33.550	0.002	0.002	0.000	0.000	0.000	0.000
49	E	50	LYS	1	0.979	1.000	36.291	-0.021	-0.021	0.000	0.000	0.000	0.000
50	E	51	LYS	1	0.881	0.909	32.521	-0.031	-0.031	0.000	0.000	0.000	0.000
51	E	52	ILE	0	0.053	0.029	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
52	E	53	GLU	-1	-0.906	-0.938	37.989	0.033	0.033	0.000	0.000	0.000	0.000
53	E	54	ARG	1	0.849	0.934	38.743	-0.024	-0.024	0.000	0.000	0.000	0.000
54	E	55	VAL	0	-0.065	-0.012	39.158	-0.002	-0.002	0.000	0.000	0.000	0.000
55	E	56	ALA	0	0.003	-0.016	41.450	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	57	VAL	0	0.036	0.040	41.901	0.002	0.002	0.000	0.000	0.000	0.000
57	E	58	THR	0	-0.037	-0.020	40.562	0.002	0.002	0.000	0.000	0.000	0.000
58	E	59	PRO	0	-0.005	-0.014	42.766	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	60	TRP	0	-0.011	-0.007	37.647	0.002	0.002	0.000	0.000	0.000	0.000
60	E	61	ASN	0	0.055	0.032	33.881	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	62	MET	0	-0.003	-0.022	33.670	0.006	0.006	0.000	0.000	0.000	0.000
62	E	63	ASP	-1	-0.765	-0.856	30.690	0.067	0.067	0.000	0.000	0.000	0.000
63	E	64	MET	0	0.013	0.030	23.865	0.003	0.003	0.000	0.000	0.000	0.000
64	E	65	LEU	0	0.027	0.013	27.110	0.008	0.008	0.000	0.000	0.000	0.000
65	E	66	ALA	0	-0.009	0.006	27.943	0.001	0.001	0.000	0.000	0.000	0.000
66	E	67	ASP	-1	-0.730	-0.854	24.553	0.092	0.092	0.000	0.000	0.000	0.000
67	E	68	ILE	0	-0.039	-0.023	23.201	0.008	0.008	0.000	0.000	0.000	0.000
68	E	69	THR	0	-0.034	-0.029	23.266	0.004	0.004	0.000	0.000	0.000	0.000
69	E	70	PHE	0	-0.004	0.004	23.924	-0.007	-0.007	0.000	0.000	0.000	0.000
70	E	71	TYR	0	-0.010	-0.017	14.538	-0.004	-0.004	0.000	0.000	0.000	0.000
71	E	72	SER	0	-0.029	-0.017	19.520	0.006	0.006	0.000	0.000	0.000	0.000
72	E	73	GLU	-1	-0.934	-0.937	21.060	0.027	0.027	0.000	0.000	0.000	0.000
73	E	74	VAL	0	-0.081	-0.056	18.139	-0.022	-0.022	0.000	0.000	0.000	0.000
74	E	75	GLU	-1	-0.714	-0.814	13.622	0.080	0.080	0.000	0.000	0.000	0.000
75	E	76	LYS	1	0.852	0.935	16.299	0.004	0.004	0.000	0.000	0.000	0.000
76	E	77	ARG	1	0.876	0.919	11.011	0.152	0.152	0.000	0.000	0.000	0.000
77	E	78	GLY	0	0.028	0.020	12.683	0.065	0.065	0.000	0.000	0.000	0.000
78	E	79	PHE	0	0.011	-0.002	14.947	-0.023	-0.023	0.000	0.000	0.000	0.000
79	E	80	HIS	0	-0.021	-0.014	11.884	0.027	0.027	0.000	0.000	0.000	0.000
80	E	81	ALA	0	0.022	0.008	14.684	-0.015	-0.015	0.000	0.000	0.000	0.000
81	E	82	TRP	0	0.000	0.001	13.183	0.019	0.019	0.000	0.000	0.000	0.000
82	E	83	LEU	0	-0.012	-0.021	18.214	-0.031	-0.031	0.000	0.000	0.000	0.000
83	E	84	LYS	1	0.867	0.925	21.941	-0.153	-0.153	0.000	0.000	0.000	0.000
84	E	85	GLY	0	0.012	0.022	19.668	-0.005	-0.005	0.000	0.000	0.000	0.000
85	E	86	ASP	-1	-0.870	-0.916	19.129	0.297	0.297	0.000	0.000	0.000	0.000
86	E	87	ASN	0	-0.060	-0.048	14.782	0.057	0.057	0.000	0.000	0.000	0.000
87	E	88	ALA	0	0.053	0.034	17.837	-0.032	-0.032	0.000	0.000	0.000	0.000
88	E	89	THR	0	-0.039	-0.024	19.084	0.010	0.010	0.000	0.000	0.000	0.000
89	E	90	TRP	0	0.063	0.018	21.023	-0.013	-0.013	0.000	0.000	0.000	0.000
90	E	91	ARG	1	0.976	0.982	22.137	-0.133	-0.133	0.000	0.000	0.000	0.000
91	E	92	GLU	-1	-0.826	-0.913	23.118	0.208	0.208	0.000	0.000	0.000	0.000
92	E	93	VAL	0	0.025	0.010	20.983	-0.010	-0.010	0.000	0.000	0.000	0.000
93	E	94	HIS	0	-0.021	-0.013	24.365	-0.022	-0.022	0.000	0.000	0.000	0.000
94	E	95	VAL	0	-0.028	-0.006	27.384	-0.011	-0.011	0.000	0.000	0.000	0.000
95	E	96	TYR	0	-0.066	-0.054	26.507	-0.008	-0.008	0.000	0.000	0.000	0.000
96	E	97	ALA	0	0.009	-0.006	27.918	-0.008	-0.008	0.000	0.000	0.000	0.000
97	E	98	LEU	0	0.034	0.006	29.552	-0.008	-0.008	0.000	0.000	0.000	0.000
98	E	99	ARG	1	0.911	0.970	29.935	-0.123	-0.123	0.000	0.000	0.000	0.000
99	E	100	ILE	0	-0.066	-0.044	30.041	-0.005	-0.005	0.000	0.000	0.000	0.000
100	E	101	MET	0	0.021	0.029	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
101	E	102	THR	0	-0.041	-0.016	34.926	-0.005	-0.005	0.000	0.000	0.000	0.000
102	E	103	LYS	1	0.880	0.953	33.089	-0.092	-0.092	0.000	0.000	0.000	0.000
103	E	104	PRO	0	0.043	0.021	36.520	0.001	0.001	0.000	0.000	0.000	0.000
104	E	105	ASN	0	0.004	0.006	33.275	-0.003	-0.003	0.000	0.000	0.000	0.000
105	E	106	THR	0	0.002	-0.035	30.626	0.005	0.005	0.000	0.000	0.000	0.000
106	E	107	LEU	0	-0.068	-0.005	27.642	-0.004	-0.004	0.000	0.000	0.000	0.000
107	E	108	ASP	-1	-0.837	-0.917	27.601	0.073	0.073	0.000	0.000	0.000	0.000
108	E	109	TRP	0	-0.085	-0.060	19.917	0.018	0.018	0.000	0.000	0.000	0.000
109	E	110	SER	0	-0.001	0.002	22.103	-0.016	-0.016	0.000	0.000	0.000	0.000
110	E	111	ARG	1	0.880	0.938	13.397	-0.072	-0.072	0.000	0.000	0.000	0.000
111	E	112	ILE	0	-0.017	0.001	15.768	-0.012	-0.012	0.000	0.000	0.000	0.000
112	E	113	GLN	0	0.017	0.001	14.026	0.040	0.040	0.000	0.000	0.000	0.000
113	E	114	LYS	1	0.872	0.940	7.119	-1.282	-1.282	0.000	0.000	0.000	0.000
114	E	115	PRO	0	-0.021	0.015	11.963	-0.015	-0.015	0.000	0.000	0.000	0.000
115	E	116	ARG	1	0.995	0.992	12.997	-0.297	-0.297	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:PRO)