FMO DATABASE

FMODB ID: R8L18

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1043992.912714
FMO2-HF: Nuclear repulsion	995910.424292
FMO2-HF: Total energy	-48082.488423
FMO2-MP2: Total energy	-48224.522225

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.
-4.68	-0.829	1.083	-1.736	-3.196	0.002

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 : 0.024 / q_NPA : -0.013

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

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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	-0.013	-0.020	3.568	-1.549	-0.079	0.010	-0.655	-0.826	0.001
4	E	5	GLN	0	0.054	0.009	5.758	0.585	0.585	0.000	0.000	0.000	0.000
5	E	6	ARG	1	0.929	0.964	8.367	0.776	0.776	0.000	0.000	0.000	0.000
6	E	7	GLY	0	0.030	0.028	8.791	0.156	0.156	0.000	0.000	0.000	0.000
7	E	8	ILE	0	-0.059	-0.027	8.394	0.257	0.257	0.000	0.000	0.000	0.000
8	E	9	TYR	0	-0.018	-0.023	2.513	-2.234	-1.431	0.651	-0.565	-0.888	-0.002
9	E	10	HIS	0	0.010	-0.017	5.473	0.412	0.412	0.000	0.000	0.000	0.000
10	E	11	ASN	0	0.034	0.018	5.100	-1.059	-0.917	-0.001	-0.005	-0.135	0.000
11	E	12	LEU	0	0.024	0.014	6.470	0.901	0.901	0.000	0.000	0.000	0.000
12	E	13	LYS	1	0.880	0.939	6.470	-2.652	-2.652	0.000	0.000	0.000	0.000
13	E	14	GLU	-1	-0.784	-0.885	2.755	2.471	3.827	0.424	-0.509	-1.270	0.003
14	E	15	SER	0	-0.032	-0.034	5.182	-0.716	-0.636	-0.001	-0.002	-0.077	0.000
15	E	16	GLU	-1	-0.799	-0.856	6.529	0.162	0.162	0.000	0.000	0.000	0.000
16	E	17	TYR	0	-0.061	-0.048	8.566	-0.212	-0.212	0.000	0.000	0.000	0.000
17	E	18	VAL	0	0.022	0.012	11.013	0.066	0.066	0.000	0.000	0.000	0.000
18	E	19	ALA	0	0.035	0.017	13.591	-0.077	-0.077	0.000	0.000	0.000	0.000
19	E	20	SER	0	-0.033	-0.054	17.409	0.035	0.035	0.000	0.000	0.000	0.000
20	E	21	ASN	0	0.085	0.055	20.204	-0.007	-0.007	0.000	0.000	0.000	0.000
21	E	22	THR	0	-0.057	-0.036	22.793	-0.024	-0.024	0.000	0.000	0.000	0.000
22	E	23	ASP	-1	-0.733	-0.823	24.116	0.201	0.201	0.000	0.000	0.000	0.000
23	E	24	VAL	0	-0.015	-0.006	21.263	0.012	0.012	0.000	0.000	0.000	0.000
24	E	25	THR	0	-0.009	0.017	15.934	-0.017	-0.017	0.000	0.000	0.000	0.000
25	E	26	PHE	0	0.012	0.007	16.651	0.013	0.013	0.000	0.000	0.000	0.000
26	E	27	PHE	0	0.012	0.010	10.359	0.013	0.013	0.000	0.000	0.000	0.000
27	E	28	PHE	0	0.031	0.021	11.789	-0.035	-0.035	0.000	0.000	0.000	0.000
28	E	29	SER	0	-0.038	-0.039	9.330	0.083	0.083	0.000	0.000	0.000	0.000
29	E	30	SER	0	-0.022	-0.014	9.648	-0.186	-0.186	0.000	0.000	0.000	0.000
30	E	31	GLU	-1	-0.713	-0.819	11.474	0.095	0.095	0.000	0.000	0.000	0.000
31	E	32	LEU	0	0.017	0.013	13.379	0.015	0.015	0.000	0.000	0.000	0.000
32	E	33	TYR	0	-0.046	-0.031	14.508	-0.013	-0.013	0.000	0.000	0.000	0.000
33	E	34	LEU	0	0.018	0.020	13.601	0.010	0.010	0.000	0.000	0.000	0.000
34	E	35	ASN	0	0.007	0.001	16.103	0.020	0.020	0.000	0.000	0.000	0.000
35	E	36	LYS	1	0.962	0.992	19.041	-0.096	-0.096	0.000	0.000	0.000	0.000
36	E	37	PHE	0	-0.024	-0.011	19.289	-0.003	-0.003	0.000	0.000	0.000	0.000
37	E	38	LEU	0	-0.004	-0.011	18.791	-0.008	-0.008	0.000	0.000	0.000	0.000
38	E	39	ASP	-1	-0.876	-0.939	22.186	0.075	0.075	0.000	0.000	0.000	0.000
39	E	40	GLY	0	-0.023	-0.012	24.551	-0.012	-0.012	0.000	0.000	0.000	0.000
40	E	41	TYR	0	-0.039	-0.011	24.386	-0.005	-0.005	0.000	0.000	0.000	0.000
41	E	42	GLN	0	0.000	-0.007	26.389	-0.010	-0.010	0.000	0.000	0.000	0.000
42	E	43	GLU	-1	-0.831	-0.900	29.563	0.058	0.058	0.000	0.000	0.000	0.000
43	E	44	TYR	0	-0.126	-0.095	28.028	-0.007	-0.007	0.000	0.000	0.000	0.000
44	E	45	ARG	1	0.792	0.851	27.451	-0.142	-0.142	0.000	0.000	0.000	0.000
45	E	46	LYS	1	0.872	0.935	31.581	-0.072	-0.072	0.000	0.000	0.000	0.000
46	E	47	LYS	1	0.917	0.961	30.587	-0.075	-0.075	0.000	0.000	0.000	0.000
47	E	48	PHE	0	0.000	-0.014	31.011	-0.004	-0.004	0.000	0.000	0.000	0.000
48	E	49	ASN	0	0.010	0.006	33.619	0.001	0.001	0.000	0.000	0.000	0.000
49	E	50	LYS	1	1.019	1.015	36.462	-0.053	-0.053	0.000	0.000	0.000	0.000
50	E	51	LYS	1	0.813	0.916	31.391	-0.094	-0.094	0.000	0.000	0.000	0.000
51	E	52	ILE	0	0.040	0.023	34.858	-0.003	-0.003	0.000	0.000	0.000	0.000
52	E	53	GLU	-1	-0.852	-0.930	38.411	0.062	0.062	0.000	0.000	0.000	0.000
53	E	54	ARG	1	0.825	0.902	39.387	-0.057	-0.057	0.000	0.000	0.000	0.000
54	E	55	VAL	0	-0.055	-0.016	40.047	-0.003	-0.003	0.000	0.000	0.000	0.000
55	E	56	ALA	0	0.007	-0.009	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	57	VAL	0	0.021	0.020	41.966	0.004	0.004	0.000	0.000	0.000	0.000
57	E	58	THR	0	-0.023	-0.010	40.904	0.001	0.001	0.000	0.000	0.000	0.000
58	E	59	PRO	0	-0.022	-0.003	42.606	0.000	0.000	0.000	0.000	0.000	0.000
59	E	60	TRP	0	0.000	-0.008	37.942	0.003	0.003	0.000	0.000	0.000	0.000
60	E	61	ASN	0	0.031	0.010	34.216	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	62	MET	0	0.020	-0.012	34.118	0.009	0.009	0.000	0.000	0.000	0.000
62	E	63	ASP	-1	-0.772	-0.866	30.691	0.118	0.118	0.000	0.000	0.000	0.000
63	E	64	MET	0	-0.005	0.010	24.218	0.007	0.007	0.000	0.000	0.000	0.000
64	E	65	LEU	0	0.030	0.011	27.279	0.015	0.015	0.000	0.000	0.000	0.000
65	E	66	ALA	0	-0.005	0.024	28.179	0.005	0.005	0.000	0.000	0.000	0.000
66	E	67	ASP	-1	-0.735	-0.836	24.594	0.167	0.167	0.000	0.000	0.000	0.000
67	E	68	ILE	0	-0.009	-0.006	23.307	0.017	0.017	0.000	0.000	0.000	0.000
68	E	69	THR	0	-0.027	-0.014	23.546	0.011	0.011	0.000	0.000	0.000	0.000
69	E	70	PHE	0	-0.012	-0.005	24.062	-0.001	-0.001	0.000	0.000	0.000	0.000
70	E	71	TYR	0	0.000	-0.015	14.745	-0.005	-0.005	0.000	0.000	0.000	0.000
71	E	72	SER	0	-0.016	-0.015	19.852	0.020	0.020	0.000	0.000	0.000	0.000
72	E	73	GLU	-1	-0.866	-0.907	21.566	0.096	0.096	0.000	0.000	0.000	0.000
73	E	74	VAL	0	-0.104	-0.037	18.265	-0.024	-0.024	0.000	0.000	0.000	0.000
74	E	75	GLU	-1	-0.700	-0.796	13.872	0.375	0.375	0.000	0.000	0.000	0.000
75	E	76	LYS	1	0.769	0.858	15.593	-0.184	-0.184	0.000	0.000	0.000	0.000
76	E	77	ARG	1	0.877	0.935	10.727	-0.111	-0.111	0.000	0.000	0.000	0.000
77	E	78	GLY	0	0.021	0.011	12.395	0.105	0.105	0.000	0.000	0.000	0.000
78	E	79	PHE	0	0.010	-0.001	14.634	-0.052	-0.052	0.000	0.000	0.000	0.000
79	E	80	HIS	0	-0.017	-0.012	11.684	-0.010	-0.010	0.000	0.000	0.000	0.000
80	E	81	ALA	0	0.017	0.008	15.056	-0.018	-0.018	0.000	0.000	0.000	0.000
81	E	82	TRP	0	-0.019	-0.016	13.249	0.028	0.028	0.000	0.000	0.000	0.000
82	E	83	LEU	0	-0.018	-0.015	18.356	-0.037	-0.037	0.000	0.000	0.000	0.000
83	E	84	LYS	1	0.796	0.878	22.091	-0.208	-0.208	0.000	0.000	0.000	0.000
84	E	85	GLY	0	0.004	0.013	19.501	-0.013	-0.013	0.000	0.000	0.000	0.000
85	E	86	ASP	-1	-0.827	-0.888	18.933	0.441	0.441	0.000	0.000	0.000	0.000
86	E	87	ASN	0	-0.075	-0.059	15.254	0.097	0.097	0.000	0.000	0.000	0.000
87	E	88	ALA	0	0.022	0.018	18.390	-0.047	-0.047	0.000	0.000	0.000	0.000
88	E	89	THR	0	-0.043	-0.059	19.597	0.023	0.023	0.000	0.000	0.000	0.000
89	E	90	TRP	0	0.041	0.008	21.100	-0.025	-0.025	0.000	0.000	0.000	0.000
90	E	91	ARG	1	0.981	0.997	22.517	-0.191	-0.191	0.000	0.000	0.000	0.000
91	E	92	GLU	-1	-0.786	-0.857	23.574	0.279	0.279	0.000	0.000	0.000	0.000
92	E	93	VAL	0	0.020	0.008	21.286	-0.016	-0.016	0.000	0.000	0.000	0.000
93	E	94	HIS	0	-0.015	-0.015	24.724	-0.029	-0.029	0.000	0.000	0.000	0.000
94	E	95	VAL	0	-0.024	-0.008	27.864	-0.016	-0.016	0.000	0.000	0.000	0.000
95	E	96	TYR	0	-0.040	-0.060	26.795	-0.014	-0.014	0.000	0.000	0.000	0.000
96	E	97	ALA	0	-0.006	-0.010	28.137	-0.011	-0.011	0.000	0.000	0.000	0.000
97	E	98	LEU	0	0.011	-0.004	29.801	-0.011	-0.011	0.000	0.000	0.000	0.000
98	E	99	ARG	1	0.921	0.980	30.354	-0.167	-0.167	0.000	0.000	0.000	0.000
99	E	100	ILE	0	-0.049	-0.030	29.795	-0.009	-0.009	0.000	0.000	0.000	0.000
100	E	101	MET	0	0.015	0.024	32.877	-0.008	-0.008	0.000	0.000	0.000	0.000
101	E	102	THR	0	-0.037	-0.014	34.898	-0.009	-0.009	0.000	0.000	0.000	0.000
102	E	103	LYS	1	0.870	0.938	34.197	-0.125	-0.125	0.000	0.000	0.000	0.000
103	E	104	PRO	0	0.031	0.011	36.794	0.002	0.002	0.000	0.000	0.000	0.000
104	E	105	ASN	0	-0.016	-0.001	33.177	-0.004	-0.004	0.000	0.000	0.000	0.000
105	E	106	THR	0	-0.007	-0.017	30.173	0.006	0.006	0.000	0.000	0.000	0.000
106	E	107	LEU	0	-0.023	-0.002	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
107	E	108	ASP	-1	-0.791	-0.879	27.638	0.129	0.129	0.000	0.000	0.000	0.000
108	E	109	TRP	0	-0.067	-0.048	19.768	0.021	0.021	0.000	0.000	0.000	0.000
109	E	110	SER	0	-0.015	-0.016	21.852	-0.026	-0.026	0.000	0.000	0.000	0.000
110	E	111	ARG	1	0.857	0.912	13.242	-0.155	-0.155	0.000	0.000	0.000	0.000
111	E	112	ILE	0	-0.030	-0.009	15.414	-0.025	-0.025	0.000	0.000	0.000	0.000
112	E	113	GLN	0	0.042	0.015	13.548	0.064	0.064	0.000	0.000	0.000	0.000
113	E	114	LYS	1	0.825	0.895	6.746	-1.852	-1.852	0.000	0.000	0.000	0.000
114	E	115	PRO	0	-0.010	0.025	11.606	-0.042	-0.042	0.000	0.000	0.000	0.000
115	E	116	ARG	1	0.989	0.993	12.933	-0.325	-0.325	0.000	0.000	0.000	0.000

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