FMO DATABASE

FMODB ID: 76QQK

Calculation Name: 1I1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q16674

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-821841.023488
FMO2-HF: Nuclear repulsion	778948.587176
FMO2-HF: Total energy	-42892.436312
FMO2-MP2: Total energy	-43014.213517

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:GLY)

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

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.
1.381	2.528	0	-0.686	-0.46	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.027

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].	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	MET	0	0.024	0.029	3.877	-1.040	0.107	-0.686	-0.460	0.003
4	A	4	PRO	0	-0.013	-0.006	4.808	0.753	0.753	0.000	0.000	0.000
5	A	5	LYS	1	0.820	0.909	7.424	0.855	0.855	0.000	0.000	0.000
6	A	6	LEU	0	0.008	0.020	11.114	0.033	0.033	0.000	0.000	0.000
7	A	7	ALA	0	-0.012	-0.002	13.542	0.094	0.094	0.000	0.000	0.000
8	A	8	ASP	-1	-0.834	-0.895	13.354	-0.602	-0.602	0.000	0.000	0.000
9	A	9	ARG	1	0.819	0.895	15.791	0.239	0.239	0.000	0.000	0.000
10	A	10	LYS	1	0.797	0.881	19.575	0.336	0.336	0.000	0.000	0.000
11	A	11	LEU	0	-0.023	0.000	22.136	0.021	0.021	0.000	0.000	0.000
12	A	12	CYS	0	-0.083	-0.038	25.319	-0.040	-0.040	0.000	0.000	0.000
13	A	13	ALA	0	0.051	0.033	28.054	0.015	0.015	0.000	0.000	0.000
14	A	14	ASP	-1	-0.773	-0.876	30.500	-0.169	-0.169	0.000	0.000	0.000
15	A	15	GLN	0	0.011	-0.014	28.137	-0.017	-0.017	0.000	0.000	0.000
16	A	16	GLU	-1	-0.887	-0.943	26.946	-0.191	-0.191	0.000	0.000	0.000
17	A	18	SER	0	0.020	-0.006	27.639	-0.006	-0.006	0.000	0.000	0.000
18	A	19	HIS	0	-0.003	-0.001	30.344	0.012	0.012	0.000	0.000	0.000
19	A	20	PRO	0	-0.002	0.010	31.313	-0.009	-0.009	0.000	0.000	0.000
20	A	21	ILE	0	-0.058	-0.034	28.216	0.012	0.012	0.000	0.000	0.000
21	A	22	SER	0	-0.057	-0.060	32.189	0.010	0.010	0.000	0.000	0.000
22	A	23	MET	0	0.021	0.041	33.387	-0.011	-0.011	0.000	0.000	0.000
23	A	24	ALA	0	0.015	0.001	32.275	0.007	0.007	0.000	0.000	0.000
24	A	25	VAL	0	0.037	0.025	34.431	-0.003	-0.003	0.000	0.000	0.000
25	A	26	ALA	0	-0.003	0.012	31.856	0.000	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.017	-0.015	32.597	0.011	0.011	0.000	0.000	0.000
27	A	28	GLN	0	-0.026	-0.019	30.026	0.008	0.008	0.000	0.000	0.000
28	A	29	ASP	-1	-0.772	-0.867	29.873	-0.158	-0.158	0.000	0.000	0.000
29	A	30	TYR	0	-0.022	-0.023	19.829	-0.006	-0.006	0.000	0.000	0.000
30	A	31	MET	0	0.037	0.012	22.104	0.014	0.014	0.000	0.000	0.000
31	A	32	ALA	0	-0.006	-0.001	20.314	-0.017	-0.017	0.000	0.000	0.000
32	A	33	PRO	0	-0.013	-0.002	16.286	-0.004	-0.004	0.000	0.000	0.000
33	A	34	ASP	-1	-0.752	-0.858	13.507	-0.984	-0.984	0.000	0.000	0.000
34	A	106	CYS	0	-0.003	0.002	15.375	0.092	0.092	0.000	0.000	0.000
35	A	36	ARG	1	0.830	0.897	10.456	1.257	1.257	0.000	0.000	0.000
36	A	37	PHE	0	-0.079	-0.024	14.814	0.061	0.061	0.000	0.000	0.000
37	A	38	LEU	0	-0.009	0.011	19.824	0.010	0.010	0.000	0.000	0.000
38	A	39	THR	0	-0.001	-0.005	23.339	-0.021	-0.021	0.000	0.000	0.000
39	A	40	ILE	0	-0.023	-0.007	25.751	0.007	0.007	0.000	0.000	0.000
40	A	41	HIS	0	-0.012	-0.014	28.772	-0.007	-0.007	0.000	0.000	0.000
41	A	42	ARG	1	0.820	0.889	31.948	0.138	0.138	0.000	0.000	0.000
42	A	43	GLY	0	0.009	0.004	34.722	0.004	0.004	0.000	0.000	0.000
43	A	44	GLN	0	0.033	0.022	31.866	-0.005	-0.005	0.000	0.000	0.000
44	A	45	VAL	0	0.031	0.021	34.221	-0.003	-0.003	0.000	0.000	0.000
45	A	46	VAL	0	-0.025	-0.016	28.722	-0.010	-0.010	0.000	0.000	0.000
46	A	47	TYR	0	0.006	-0.003	31.417	0.011	0.011	0.000	0.000	0.000
47	A	48	VAL	0	-0.047	-0.020	27.310	-0.020	-0.020	0.000	0.000	0.000
48	A	49	PHE	0	0.031	0.001	27.245	0.015	0.015	0.000	0.000	0.000
49	A	50	SER	0	-0.021	-0.017	22.489	0.006	0.006	0.000	0.000	0.000
50	A	51	LYS	1	0.822	0.909	24.096	0.179	0.179	0.000	0.000	0.000
51	A	52	LEU	0	0.008	0.018	17.224	0.003	0.003	0.000	0.000	0.000
52	A	53	LYS	1	0.902	0.941	20.147	0.214	0.214	0.000	0.000	0.000
53	A	54	GLY	0	0.003	-0.014	18.964	-0.032	-0.032	0.000	0.000	0.000
54	A	55	ARG	1	0.965	0.974	10.378	0.400	0.400	0.000	0.000	0.000
55	A	56	GLY	0	0.107	0.064	16.601	-0.011	-0.011	0.000	0.000	0.000
56	A	57	ARG	1	0.865	0.928	17.320	0.195	0.195	0.000	0.000	0.000
57	A	58	LEU	0	0.019	0.024	19.396	0.020	0.020	0.000	0.000	0.000
58	A	59	PHE	0	-0.006	0.006	17.654	0.006	0.006	0.000	0.000	0.000
59	A	60	TRP	0	0.030	0.000	21.179	0.007	0.007	0.000	0.000	0.000
60	A	61	GLY	0	0.051	0.024	22.731	-0.028	-0.028	0.000	0.000	0.000
61	A	62	GLY	0	0.002	-0.005	23.652	0.029	0.029	0.000	0.000	0.000
62	A	63	SER	0	0.047	0.020	26.022	-0.030	-0.030	0.000	0.000	0.000
63	A	64	VAL	0	-0.008	-0.002	28.474	0.011	0.011	0.000	0.000	0.000
64	A	65	GLN	0	-0.001	0.001	30.981	0.000	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.025	0.018	34.711	-0.004	-0.004	0.000	0.000	0.000
66	A	67	ASP	-1	-0.958	-0.985	36.475	-0.135	-0.135	0.000	0.000	0.000
67	A	68	TYR	0	-0.088	-0.057	38.630	0.012	0.012	0.000	0.000	0.000
68	A	69	TYR	0	-0.024	-0.024	40.914	-0.005	-0.005	0.000	0.000	0.000
69	A	70	GLY	0	0.023	0.008	40.752	0.003	0.003	0.000	0.000	0.000
70	A	71	ASP	-1	-0.884	-0.902	36.087	-0.163	-0.163	0.000	0.000	0.000
71	A	72	LEU	0	0.000	-0.017	32.310	-0.002	-0.002	0.000	0.000	0.000
72	A	73	ALA	0	0.018	0.018	29.726	-0.003	-0.003	0.000	0.000	0.000
73	A	74	ALA	0	0.027	0.011	29.834	-0.011	-0.011	0.000	0.000	0.000
74	A	75	ARG	1	0.795	0.892	20.387	0.400	0.400	0.000	0.000	0.000
75	A	76	LEU	0	0.048	0.034	24.161	0.002	0.002	0.000	0.000	0.000
76	A	77	GLY	0	-0.020	-0.016	21.442	-0.034	-0.034	0.000	0.000	0.000
77	A	78	TYR	0	-0.026	-0.024	18.849	0.038	0.038	0.000	0.000	0.000
78	A	79	PHE	0	0.012	0.002	21.012	-0.007	-0.007	0.000	0.000	0.000
79	A	80	PRO	0	0.002	0.005	21.402	0.001	0.001	0.000	0.000	0.000
80	A	81	SER	0	0.004	-0.014	23.119	0.025	0.025	0.000	0.000	0.000
81	A	82	SER	0	0.000	-0.013	26.116	0.008	0.008	0.000	0.000	0.000
82	A	83	ILE	0	-0.025	0.007	25.763	0.012	0.012	0.000	0.000	0.000
83	A	84	VAL	0	-0.025	-0.005	28.861	0.007	0.007	0.000	0.000	0.000
84	A	85	ARG	1	0.839	0.892	31.367	0.118	0.118	0.000	0.000	0.000
85	A	86	GLU	-1	-0.813	-0.883	31.997	-0.165	-0.165	0.000	0.000	0.000
86	A	87	ASP	-1	-0.780	-0.855	34.899	-0.110	-0.110	0.000	0.000	0.000
87	A	88	GLN	0	-0.020	-0.019	37.377	0.006	0.006	0.000	0.000	0.000
88	A	89	THR	0	-0.017	-0.006	35.583	-0.007	-0.007	0.000	0.000	0.000
89	A	90	LEU	0	-0.024	-0.003	35.712	0.006	0.006	0.000	0.000	0.000
90	A	91	LYS	1	0.888	0.928	34.953	0.137	0.137	0.000	0.000	0.000
91	A	92	PRO	0	0.042	0.031	34.711	-0.007	-0.007	0.000	0.000	0.000
92	A	93	GLY	0	0.037	0.018	30.832	-0.002	-0.002	0.000	0.000	0.000
93	A	94	LYS	1	0.799	0.879	30.072	0.129	0.129	0.000	0.000	0.000
94	A	95	VAL	0	-0.026	0.002	28.550	0.008	0.008	0.000	0.000	0.000
95	A	96	ASP	-1	-0.771	-0.849	24.531	-0.206	-0.206	0.000	0.000	0.000
96	A	97	VAL	0	0.004	0.002	23.069	0.012	0.012	0.000	0.000	0.000
97	A	98	LYS	1	0.912	0.940	18.855	0.281	0.281	0.000	0.000	0.000
98	A	99	THR	0	0.001	-0.021	15.842	0.008	0.008	0.000	0.000	0.000
99	A	100	ASP	-1	-0.844	-0.919	16.868	-0.355	-0.355	0.000	0.000	0.000
100	A	101	LYS	1	0.928	0.945	14.138	0.368	0.368	0.000	0.000	0.000
101	A	102	TRP	0	0.032	-0.001	15.100	-0.062	-0.062	0.000	0.000	0.000
102	A	103	ASP	-1	-0.765	-0.848	16.789	-0.438	-0.438	0.000	0.000	0.000
103	A	104	PHE	0	-0.002	-0.023	13.258	-0.003	-0.003	0.000	0.000	0.000
104	A	105	TYR	0	0.020	0.028	13.955	-0.142	-0.142	0.000	0.000	0.000

Top

Graph

Manual

About

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