FMO DATABASE

FMODB ID: ZVZ2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1043472.710754
FMO2-HF: Nuclear repulsion	995390.528134
FMO2-HF: Total energy	-48082.182621
FMO2-MP2: Total energy	-48224.231403

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.
0.153	3.118	0.408	-1.343	-2.03	-0.001

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 : 0.017 / q_NPA : -0.014

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	-0.022	-0.003	3.611	-1.754	-0.364	0.001	-0.708	-0.683	0.001
4	E	5	GLN	0	0.084	0.028	6.253	0.444	0.444	0.000	0.000	0.000	0.000
5	E	6	ARG	1	0.918	0.948	8.634	0.700	0.700	0.000	0.000	0.000	0.000
6	E	7	GLY	0	0.021	0.019	8.106	0.162	0.162	0.000	0.000	0.000	0.000
7	E	8	ILE	0	-0.071	-0.039	8.109	0.246	0.246	0.000	0.000	0.000	0.000
8	E	9	TYR	0	-0.020	-0.041	2.660	-1.808	-1.104	0.372	-0.421	-0.655	-0.001
9	E	10	HIS	0	0.015	-0.012	5.736	0.213	0.213	0.000	0.000	0.000	0.000
10	E	11	ASN	0	0.020	0.020	5.307	-1.443	-1.307	-0.001	-0.004	-0.130	0.000
11	E	12	LEU	0	0.036	0.011	6.125	0.551	0.551	0.000	0.000	0.000	0.000
12	E	13	LYS	1	0.920	0.971	6.499	-2.427	-2.427	0.000	0.000	0.000	0.000
13	E	14	GLU	-1	-0.859	-0.932	3.352	6.861	7.596	0.036	-0.210	-0.562	-0.001
14	E	15	SER	0	-0.016	-0.034	5.262	-0.275	-0.275	0.000	0.000	0.000	0.000
15	E	16	GLU	-1	-0.780	-0.843	6.793	0.091	0.091	0.000	0.000	0.000	0.000
16	E	17	TYR	0	-0.053	-0.018	8.883	-0.178	-0.178	0.000	0.000	0.000	0.000
17	E	18	VAL	0	0.012	-0.001	11.359	0.063	0.063	0.000	0.000	0.000	0.000
18	E	19	ALA	0	0.050	0.028	13.861	-0.058	-0.058	0.000	0.000	0.000	0.000
19	E	20	SER	0	0.011	-0.010	17.627	0.023	0.023	0.000	0.000	0.000	0.000
20	E	21	ASN	0	0.109	0.060	20.168	-0.009	-0.009	0.000	0.000	0.000	0.000
21	E	22	THR	0	-0.073	-0.046	22.801	-0.019	-0.019	0.000	0.000	0.000	0.000
22	E	23	ASP	-1	-0.762	-0.848	24.258	0.158	0.158	0.000	0.000	0.000	0.000
23	E	24	VAL	0	-0.039	-0.020	20.672	0.017	0.017	0.000	0.000	0.000	0.000
24	E	25	THR	0	-0.026	-0.003	15.666	-0.021	-0.021	0.000	0.000	0.000	0.000
25	E	26	PHE	0	0.016	0.014	16.438	0.027	0.027	0.000	0.000	0.000	0.000
26	E	27	PHE	0	-0.004	0.001	10.295	0.008	0.008	0.000	0.000	0.000	0.000
27	E	28	PHE	0	0.043	0.019	11.819	-0.019	-0.019	0.000	0.000	0.000	0.000
28	E	29	SER	0	-0.051	-0.035	9.137	0.049	0.049	0.000	0.000	0.000	0.000
29	E	30	SER	0	-0.003	-0.003	9.371	-0.160	-0.160	0.000	0.000	0.000	0.000
30	E	31	GLU	-1	-0.731	-0.850	11.546	0.013	0.013	0.000	0.000	0.000	0.000
31	E	32	LEU	0	-0.002	0.002	13.766	0.015	0.015	0.000	0.000	0.000	0.000
32	E	33	TYR	0	-0.052	-0.040	14.367	-0.005	-0.005	0.000	0.000	0.000	0.000
33	E	34	LEU	0	0.017	0.027	13.934	0.012	0.012	0.000	0.000	0.000	0.000
34	E	35	ASN	0	0.030	-0.007	16.298	0.020	0.020	0.000	0.000	0.000	0.000
35	E	36	LYS	1	0.976	1.024	19.242	-0.063	-0.063	0.000	0.000	0.000	0.000
36	E	37	PHE	0	-0.026	-0.019	19.298	0.000	0.000	0.000	0.000	0.000	0.000
37	E	38	LEU	0	-0.011	-0.021	18.861	-0.002	-0.002	0.000	0.000	0.000	0.000
38	E	39	ASP	-1	-0.879	-0.942	22.209	0.038	0.038	0.000	0.000	0.000	0.000
39	E	40	GLY	0	-0.039	-0.014	24.379	-0.007	-0.007	0.000	0.000	0.000	0.000
40	E	41	TYR	0	-0.038	-0.018	24.360	0.000	0.000	0.000	0.000	0.000	0.000
41	E	42	GLN	0	0.003	0.006	26.359	-0.006	-0.006	0.000	0.000	0.000	0.000
42	E	43	GLU	-1	-0.804	-0.892	29.692	0.044	0.044	0.000	0.000	0.000	0.000
43	E	44	TYR	0	-0.137	-0.104	28.127	-0.005	-0.005	0.000	0.000	0.000	0.000
44	E	45	ARG	1	0.825	0.869	27.553	-0.108	-0.108	0.000	0.000	0.000	0.000
45	E	46	LYS	1	0.862	0.933	31.564	-0.051	-0.051	0.000	0.000	0.000	0.000
46	E	47	LYS	1	0.903	0.953	30.702	-0.057	-0.057	0.000	0.000	0.000	0.000
47	E	48	PHE	0	-0.007	-0.021	30.743	-0.003	-0.003	0.000	0.000	0.000	0.000
48	E	49	ASN	0	0.022	0.011	33.554	0.002	0.002	0.000	0.000	0.000	0.000
49	E	50	LYS	1	1.000	1.009	36.295	-0.042	-0.042	0.000	0.000	0.000	0.000
50	E	51	LYS	1	0.836	0.906	31.717	-0.075	-0.075	0.000	0.000	0.000	0.000
51	E	52	ILE	0	0.038	0.018	34.403	-0.001	-0.001	0.000	0.000	0.000	0.000
52	E	53	GLU	-1	-0.864	-0.918	37.990	0.052	0.052	0.000	0.000	0.000	0.000
53	E	54	ARG	1	0.852	0.931	39.124	-0.049	-0.049	0.000	0.000	0.000	0.000
54	E	55	VAL	0	-0.070	-0.017	39.199	-0.002	-0.002	0.000	0.000	0.000	0.000
55	E	56	ALA	0	0.004	-0.012	41.398	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	57	VAL	0	0.026	0.032	41.901	0.002	0.002	0.000	0.000	0.000	0.000
57	E	58	THR	0	-0.037	-0.026	40.540	0.002	0.002	0.000	0.000	0.000	0.000
58	E	59	PRO	0	0.002	-0.003	42.767	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	60	TRP	0	-0.011	-0.012	37.562	0.001	0.001	0.000	0.000	0.000	0.000
60	E	61	ASN	0	0.055	0.040	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
61	E	62	MET	0	0.006	-0.023	33.725	0.007	0.007	0.000	0.000	0.000	0.000
62	E	63	ASP	-1	-0.759	-0.861	30.677	0.093	0.093	0.000	0.000	0.000	0.000
63	E	64	MET	0	0.008	0.025	23.924	0.004	0.004	0.000	0.000	0.000	0.000
64	E	65	LEU	0	0.036	0.014	27.111	0.012	0.012	0.000	0.000	0.000	0.000
65	E	66	ALA	0	-0.011	0.015	27.943	0.005	0.005	0.000	0.000	0.000	0.000
66	E	67	ASP	-1	-0.739	-0.840	24.496	0.132	0.132	0.000	0.000	0.000	0.000
67	E	68	ILE	0	-0.027	-0.021	23.194	0.014	0.014	0.000	0.000	0.000	0.000
68	E	69	THR	0	-0.029	-0.023	23.266	0.012	0.012	0.000	0.000	0.000	0.000
69	E	70	PHE	0	-0.014	-0.001	24.083	-0.002	-0.002	0.000	0.000	0.000	0.000
70	E	71	TYR	0	-0.005	-0.009	14.559	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	72	SER	0	-0.031	-0.024	19.521	0.020	0.020	0.000	0.000	0.000	0.000
72	E	73	GLU	-1	-0.905	-0.905	21.059	0.088	0.088	0.000	0.000	0.000	0.000
73	E	74	VAL	0	-0.082	-0.045	18.286	-0.017	-0.017	0.000	0.000	0.000	0.000
74	E	75	GLU	-1	-0.705	-0.800	13.685	0.287	0.287	0.000	0.000	0.000	0.000
75	E	76	LYS	1	0.836	0.913	16.286	-0.102	-0.102	0.000	0.000	0.000	0.000
76	E	77	ARG	1	0.879	0.925	11.271	-0.082	-0.082	0.000	0.000	0.000	0.000
77	E	78	GLY	0	0.028	0.019	12.781	0.111	0.111	0.000	0.000	0.000	0.000
78	E	79	PHE	0	0.008	-0.008	14.939	-0.040	-0.040	0.000	0.000	0.000	0.000
79	E	80	HIS	0	-0.020	-0.015	11.632	0.042	0.042	0.000	0.000	0.000	0.000
80	E	81	ALA	0	0.019	0.009	14.676	-0.022	-0.022	0.000	0.000	0.000	0.000
81	E	82	TRP	0	-0.008	-0.009	13.097	0.017	0.017	0.000	0.000	0.000	0.000
82	E	83	LEU	0	-0.015	-0.016	18.210	-0.032	-0.032	0.000	0.000	0.000	0.000
83	E	84	LYS	1	0.817	0.894	21.937	-0.170	-0.170	0.000	0.000	0.000	0.000
84	E	85	GLY	0	-0.007	0.005	19.664	-0.008	-0.008	0.000	0.000	0.000	0.000
85	E	86	ASP	-1	-0.861	-0.907	19.133	0.323	0.323	0.000	0.000	0.000	0.000
86	E	87	ASN	0	-0.062	-0.045	14.794	0.077	0.077	0.000	0.000	0.000	0.000
87	E	88	ALA	0	0.033	0.024	17.827	-0.038	-0.038	0.000	0.000	0.000	0.000
88	E	89	THR	0	-0.047	-0.061	19.073	0.022	0.022	0.000	0.000	0.000	0.000
89	E	90	TRP	0	0.050	0.012	20.997	-0.022	-0.022	0.000	0.000	0.000	0.000
90	E	91	ARG	1	0.981	0.989	22.126	-0.179	-0.179	0.000	0.000	0.000	0.000
91	E	92	GLU	-1	-0.781	-0.857	23.236	0.253	0.253	0.000	0.000	0.000	0.000
92	E	93	VAL	0	0.014	0.005	20.950	-0.015	-0.015	0.000	0.000	0.000	0.000
93	E	94	HIS	0	-0.032	-0.024	24.359	-0.028	-0.028	0.000	0.000	0.000	0.000
94	E	95	VAL	0	-0.021	-0.008	27.378	-0.015	-0.015	0.000	0.000	0.000	0.000
95	E	96	TYR	0	-0.044	-0.056	26.512	-0.013	-0.013	0.000	0.000	0.000	0.000
96	E	97	ALA	0	0.005	-0.009	27.895	-0.011	-0.011	0.000	0.000	0.000	0.000
97	E	98	LEU	0	0.016	0.002	29.550	-0.010	-0.010	0.000	0.000	0.000	0.000
98	E	99	ARG	1	0.905	0.967	30.688	-0.141	-0.141	0.000	0.000	0.000	0.000
99	E	100	ILE	0	-0.072	-0.045	29.816	-0.007	-0.007	0.000	0.000	0.000	0.000
100	E	101	MET	0	0.024	0.036	32.887	-0.006	-0.006	0.000	0.000	0.000	0.000
101	E	102	THR	0	-0.041	-0.016	34.925	-0.007	-0.007	0.000	0.000	0.000	0.000
102	E	103	LYS	1	0.860	0.936	33.780	-0.104	-0.104	0.000	0.000	0.000	0.000
103	E	104	PRO	0	0.050	0.019	36.522	0.002	0.002	0.000	0.000	0.000	0.000
104	E	105	ASN	0	0.003	0.018	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
105	E	106	THR	0	0.026	-0.018	30.546	0.005	0.005	0.000	0.000	0.000	0.000
106	E	107	LEU	0	-0.078	-0.014	27.798	-0.006	-0.006	0.000	0.000	0.000	0.000
107	E	108	ASP	-1	-0.780	-0.883	27.611	0.094	0.094	0.000	0.000	0.000	0.000
108	E	109	TRP	0	-0.090	-0.069	19.757	0.019	0.019	0.000	0.000	0.000	0.000
109	E	110	SER	0	-0.013	-0.007	22.117	-0.020	-0.020	0.000	0.000	0.000	0.000
110	E	111	ARG	1	0.860	0.911	13.634	-0.064	-0.064	0.000	0.000	0.000	0.000
111	E	112	ILE	0	-0.019	-0.003	15.946	-0.018	-0.018	0.000	0.000	0.000	0.000
112	E	113	GLN	0	0.016	0.003	14.091	0.041	0.041	0.000	0.000	0.000	0.000
113	E	114	LYS	1	0.818	0.896	6.897	-1.257	-1.257	0.000	0.000	0.000	0.000
114	E	115	PRO	0	-0.019	0.013	11.974	-0.032	-0.032	0.000	0.000	0.000	0.000
115	E	116	ARG	1	1.002	0.997	13.001	-0.220	-0.220	0.000	0.000	0.000	0.000

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