FMO DATABASE

FMODB ID: 2N9RR

Calculation Name: 5IJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IJA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NKS1

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	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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1392536.239337
FMO2-HF: Nuclear repulsion	1335546.417365
FMO2-HF: Total energy	-56989.821973
FMO2-MP2: Total energy	-57156.394269

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:MET)

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

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.
-9.05	-0.476	5.667	-4.535	-9.703	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.002

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	A	3	VAL	0	-0.012	-0.010	2.710	-0.609	2.998	0.706	-1.473	-2.840	0.003
4	A	4	LEU	0	-0.020	0.000	5.005	-0.511	-0.477	-0.001	-0.015	-0.017	0.000
5	A	5	ILE	0	-0.004	-0.003	8.776	0.198	0.198	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.022	-0.007	11.164	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.015	14.415	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.036	-0.020	17.412	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.069	0.026	20.354	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.004	-0.021	23.980	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.753	-0.857	26.523	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.044	-0.029	27.947	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.022	0.005	30.327	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.916	0.957	31.071	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.714	-0.846	28.067	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.846	-0.926	26.503	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.016	0.003	25.239	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.026	-0.014	23.366	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.031	0.015	19.658	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.007	0.001	19.083	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.846	0.915	20.644	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	0.006	17.483	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.002	16.085	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.768	0.819	16.904	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.015	0.015	17.836	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.025	-0.018	12.150	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.004	-0.003	14.648	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.985	-0.979	16.293	-0.174	-0.174	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.785	0.883	14.967	0.185	0.185	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.007	0.006	14.419	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.132	-0.078	8.651	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.039	0.017	9.315	0.147	0.147	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.002	0.002	11.010	0.085	0.085	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.004	0.014	13.760	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.804	-0.886	16.080	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.027	-0.005	17.161	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.006	0.003	19.993	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.009	-0.012	22.768	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.884	-0.949	23.224	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.019	0.014	16.888	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.011	0.007	19.526	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.877	0.947	20.365	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.014	-0.011	13.425	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.042	-0.010	16.889	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.044	-0.029	18.778	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.024	-0.006	13.528	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.059	-0.036	8.617	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.012	-0.011	10.440	0.047	0.047	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.001	-0.002	9.510	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.880	-0.937	6.063	-0.277	-0.277	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.766	-0.868	2.846	-2.576	-0.243	1.478	-1.465	-2.346	-0.009
52	A	52	ARG	1	0.785	0.879	2.930	-4.437	-2.800	3.467	-1.443	-3.660	-0.006
53	A	53	ILE	0	0.002	0.003	4.537	-0.726	-0.701	0.006	0.041	-0.072	0.000
54	A	54	VAL	0	-0.010	-0.017	7.700	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.013	0.000	10.163	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.015	-0.009	13.397	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.728	-0.875	16.496	0.036	0.036	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.002	0.036	20.090	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	-0.018	22.041	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.004	0.002	25.000	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.019	-0.035	26.917	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.820	-0.900	29.024	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.813	0.905	25.986	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.033	-0.015	25.085	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.875	0.922	27.956	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.046	-0.003	28.646	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.007	0.013	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.924	-0.925	24.395	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.022	-0.021	18.628	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.052	-0.012	19.667	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.044	-0.054	11.335	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.021	0.019	15.608	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.006	-0.006	10.474	0.038	0.038	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.016	0.012	11.451	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.889	-0.965	12.342	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.826	-0.922	15.594	0.102	0.102	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.036	-0.005	13.033	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.045	0.005	15.567	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.972	-0.977	19.759	0.066	0.066	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.831	0.923	19.787	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.038	-0.018	19.377	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.850	0.939	22.597	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.010	-0.004	25.807	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.845	-0.900	24.694	0.047	0.047	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.001	0.006	21.994	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.877	0.927	25.213	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.004	-0.010	21.607	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.019	0.010	24.434	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.039	-0.034	22.768	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.034	0.019	16.442	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.021	-0.006	21.125	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.002	0.011	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.034	-0.023	19.752	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.013	-0.002	19.502	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.866	-0.931	20.397	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.006	-0.013	21.964	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.000	-0.010	14.195	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.914	0.953	17.301	-0.100	-0.100	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.006	0.006	19.124	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.019	-0.005	17.227	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.048	-0.015	12.238	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.058	-0.023	16.048	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.036	-0.013	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.750	-0.848	13.677	0.079	0.079	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.784	-0.884	13.698	0.129	0.129	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.816	0.890	9.642	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.027	0.026	9.110	0.044	0.044	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.838	0.902	10.867	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.792	0.874	8.987	-0.139	-0.139	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.005	0.031	6.147	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.794	-0.864	3.870	0.256	0.674	0.010	-0.100	-0.326	0.000
112	A	112	ILE	0	0.004	-0.002	6.297	0.385	0.385	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.012	-0.017	7.021	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.014	-0.002	11.039	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.002	-0.007	12.394	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.020	0.007	16.290	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.017	-0.020	19.528	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.030	-0.017	22.432	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.019	0.013	25.973	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.773	0.878	28.369	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.867	-0.940	31.946	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.010	-0.007	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.840	-0.915	32.629	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.034	-0.031	34.330	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.025	-0.027	34.543	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.011	-0.007	31.511	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.850	-0.904	30.624	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.052	-0.021	25.206	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.008	-0.008	29.842	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.832	-0.930	29.938	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.847	-0.928	29.623	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.020	0.007	25.526	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.782	0.901	25.162	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.012	-0.006	24.579	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.055	0.028	23.121	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.028	-0.019	20.602	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.015	0.000	19.516	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.970	0.988	18.931	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.028	0.006	16.959	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.008	0.004	15.041	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.872	-0.931	13.995	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.069	-0.033	12.573	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.063	0.022	10.606	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.780	-0.858	9.096	-0.308	-0.308	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.794	0.903	8.880	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.002	0.012	6.651	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.025	0.026	4.675	0.204	0.349	-0.001	-0.006	-0.138	0.000
148	A	148	LYS	1	0.850	0.929	4.039	0.382	0.757	0.002	-0.074	-0.304	0.000

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