FMO DATABASE

FMODB ID: 2JG7R

Calculation Name: 1I8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I8K

Chain ID: A

ChEMBL ID:

UniProt ID: P18529

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-800677.668849
FMO2-HF: Nuclear repulsion	759152.427912
FMO2-HF: Total energy	-41525.240937
FMO2-MP2: Total energy	-41643.999415

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:1:ASP)

Summations of interaction energy for fragment #1(A:1:ASP)

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.
110.152	115.838	1.351	-2.684	-4.352	0.027

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.984

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	A	3	GLU	-1	-0.952	-0.976	3.721	31.308	33.396	-0.028	-0.790	-1.270	0.008
4	A	4	LEU	0	0.010	-0.015	5.575	-3.386	-3.386	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.010	-0.002	9.160	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.026	-0.011	11.999	0.241	0.241	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.044	-0.003	15.424	-0.517	-0.517	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.026	0.008	18.851	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.073	0.029	19.599	0.325	0.325	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.045	-0.025	20.565	-0.132	-0.132	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.010	24.014	-0.142	-0.142	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.036	0.012	27.198	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.019	0.004	30.158	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.034	0.018	32.692	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.026	-0.043	35.564	0.149	0.149	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.028	-0.007	36.163	-0.209	-0.209	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.928	-0.953	34.158	8.463	8.463	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.943	0.995	28.845	-10.034	-10.034	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	0.004	25.715	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.050	-0.043	24.151	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.022	0.001	19.384	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.944	0.965	18.654	-13.603	-13.603	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.055	-0.021	13.302	0.275	0.275	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.029	0.012	13.569	-0.576	-0.576	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.016	-0.015	8.834	0.575	0.575	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.000	0.010	5.478	-1.417	-1.417	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.028	-0.026	5.760	-2.088	-2.088	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.869	-0.932	8.733	20.012	20.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.054	-0.025	8.332	2.379	2.379	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.892	-0.947	10.887	17.261	17.261	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.863	-0.908	14.405	15.126	15.126	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.827	-0.918	12.138	19.283	19.283	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.043	-0.017	11.898	1.862	1.862	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.062	-0.041	13.210	-2.499	-2.499	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.044	0.008	15.407	0.826	0.826	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.008	-0.006	15.130	-0.569	-0.569	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.007	0.001	19.610	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.038	-0.029	20.842	0.318	0.318	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.901	0.969	23.326	-10.964	-10.964	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.000	-0.025	26.305	0.261	0.261	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.009	0.001	26.723	-0.322	-0.322	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.928	-0.945	26.441	10.829	10.829	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.027	-0.024	22.372	0.496	0.496	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.014	-0.003	18.299	-0.509	-0.509	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.973	1.004	21.189	-11.264	-11.264	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.010	-0.026	17.907	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.050	-0.028	21.089	-0.712	-0.712	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.016	-0.004	19.908	-0.659	-0.659	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.058	-0.024	18.401	0.502	0.502	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.795	-0.865	14.769	18.135	18.135	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.016	0.018	17.575	-0.837	-0.837	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.092	-0.036	19.423	-0.323	-0.323	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.022	-0.004	21.199	-0.918	-0.918	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.009	-0.001	23.003	0.438	0.438	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.923	0.972	22.779	-13.312	-13.312	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.013	-0.024	25.671	-0.374	-0.374	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.002	0.001	29.017	0.143	0.143	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.062	-0.018	25.894	-0.135	-0.135	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.009	-0.005	29.231	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.048	0.002	30.039	0.187	0.187	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.747	0.874	30.742	-9.548	-9.548	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.015	0.003	25.905	0.113	0.113	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.017	-0.017	26.001	-0.272	-0.272	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.001	0.003	20.596	0.439	0.439	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.035	-0.025	21.367	-0.549	-0.549	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.023	0.007	19.334	0.480	0.480	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.005	-0.018	17.651	-0.179	-0.179	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.024	0.026	15.306	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.020	-0.009	11.666	0.686	0.686	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.949	-0.976	13.610	15.656	15.656	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.032	0.028	13.297	-0.912	-0.912	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.057	-0.044	17.482	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.010	0.011	20.353	-0.181	-0.181	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.013	-0.028	22.044	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.030	0.008	25.796	0.041	0.041	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.886	-0.946	28.592	9.290	9.290	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.064	-0.051	31.963	0.057	0.057	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.007	-0.008	30.708	0.078	0.078	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.006	0.002	33.012	-0.415	-0.415	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.043	0.002	33.312	0.257	0.257	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.868	-0.915	33.044	9.359	9.359	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.751	-0.856	29.094	10.325	10.325	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.025	0.004	28.419	0.417	0.417	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.017	-0.019	26.254	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.865	-0.921	20.931	13.590	13.590	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.030	-0.035	20.663	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.016	0.011	15.237	0.478	0.478	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.005	-0.017	9.826	0.950	0.950	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.026	0.018	5.198	-5.057	-5.057	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.070	-0.077	8.898	2.216	2.216	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.063	0.067	8.072	-0.189	-0.189	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.103	-0.067	5.576	2.776	2.776	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.046	0.005	6.370	0.149	0.149	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.014	-0.008	2.745	-7.472	-4.218	1.379	-1.850	-2.783	0.019
95	A	96	LEU	0	0.030	0.015	4.513	-0.222	-0.145	-0.001	-0.012	-0.063	0.000
96	A	97	THR	0	-0.059	-0.033	3.955	0.125	0.392	0.001	-0.032	-0.236	0.000
97	A	98	PHE	0	0.019	0.006	6.896	-3.296	-3.296	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.053	0.044	9.664	1.579	1.579	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.101	-0.083	11.884	-0.411	-0.411	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.031	0.024	14.113	-1.070	-1.070	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.067	-0.025	17.371	0.142	0.142	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.926	0.971	20.333	-11.601	-11.601	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.052	-0.026	23.546	-0.257	-0.257	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.937	-0.978	26.636	10.114	10.114	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.002	0.005	30.246	-0.103	-0.103	0.000	0.000	0.000	0.000

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