FMO DATABASE

FMODB ID: 76QNK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1389866.893994
FMO2-HF: Nuclear repulsion	1332877.809031
FMO2-HF: Total energy	-56989.084963
FMO2-MP2: Total energy	-57155.562982

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.
-2.495	5.021	5.057	-3.936	-8.639	-0.014

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 : -0.044 / q_NPA : -0.021

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	-0.016	-0.006	2.527	-0.929	1.805	0.478	-1.030	-2.182	0.001
4	A	4	LEU	0	-0.026	-0.002	4.780	-0.043	0.001	-0.001	-0.012	-0.031	0.000
5	A	5	ILE	0	0.007	0.003	8.521	0.097	0.097	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.028	-0.010	10.991	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.016	14.269	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.037	-0.025	17.241	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.073	0.029	20.260	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.013	-0.028	23.823	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.809	-0.929	26.499	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.040	-0.026	27.834	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.028	0.003	30.203	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.974	0.994	30.962	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.713	-0.859	28.020	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.860	-0.948	26.423	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.037	-0.007	25.127	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.023	-0.017	23.288	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.038	0.020	19.584	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.002	0.000	19.011	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.888	0.953	20.603	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.025	0.009	17.528	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.005	16.063	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.832	0.913	16.915	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.004	0.012	17.979	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.023	-0.016	12.486	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.007	-0.001	14.772	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.983	-0.981	16.351	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.788	0.889	15.155	0.212	0.212	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.012	0.003	14.616	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.122	-0.085	8.918	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.020	0.010	9.393	0.082	0.082	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.006	0.005	10.893	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.002	0.010	13.652	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.890	-0.960	15.875	0.029	0.029	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.032	-0.013	17.218	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.010	0.004	19.917	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.006	-0.011	22.803	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.907	-0.954	23.369	0.111	0.111	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.025	0.016	17.290	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.009	0.002	19.833	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.901	0.954	20.444	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.007	-0.005	13.683	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.043	-0.010	17.136	0.033	0.033	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.045	-0.031	18.765	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.028	-0.008	13.340	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.049	-0.032	8.743	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.011	-0.010	11.027	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.030	-0.032	9.492	0.128	0.128	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.881	-0.936	6.048	0.953	0.953	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.824	-0.904	2.774	2.492	3.872	3.042	-1.747	-2.675	-0.009
52	A	52	ARG	1	0.841	0.922	3.190	-4.181	-1.404	1.534	-1.035	-3.276	-0.006
53	A	53	ILE	0	-0.003	0.000	4.857	-0.852	-0.842	0.002	-0.012	-0.001	0.000
54	A	54	VAL	0	-0.007	-0.016	7.579	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.015	-0.003	10.208	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.018	-0.011	13.611	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.763	-0.907	16.359	0.061	0.061	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.025	0.022	20.013	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	-0.017	22.103	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.004	0.001	25.092	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.031	-0.038	27.099	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.841	-0.916	29.188	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.814	0.921	26.464	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.046	-0.025	24.926	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.869	0.918	28.279	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.022	-0.007	28.583	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.016	0.015	26.478	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.883	-0.908	24.695	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.019	18.596	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.062	-0.013	19.590	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.045	-0.061	11.262	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.003	0.015	15.898	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.003	-0.004	11.077	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.023	0.014	12.127	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.913	-0.967	12.937	0.093	0.093	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.856	-0.938	16.110	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.035	-0.009	13.560	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.028	-0.004	16.180	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.977	-0.985	20.452	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.903	0.954	20.592	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.041	-0.017	19.897	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.880	0.963	23.689	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.028	-0.011	26.548	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.912	-0.963	25.340	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.010	0.006	22.492	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.970	0.979	25.562	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.036	0.030	22.787	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.001	0.007	24.813	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.005	-0.002	22.969	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.048	0.026	16.789	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.036	-0.014	21.499	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.001	0.008	24.249	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.021	-0.014	20.073	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.009	0.002	20.253	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.874	-0.933	20.998	0.115	0.115	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	-0.006	22.324	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.012	-0.007	14.622	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.883	0.945	17.919	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.006	0.005	19.898	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.022	-0.005	17.482	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.046	-0.012	13.037	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.069	-0.029	16.817	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.038	-0.014	19.399	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.752	-0.856	14.251	0.517	0.517	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.814	-0.910	13.940	0.267	0.267	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.806	0.894	9.976	-0.654	-0.654	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.027	0.029	9.767	0.081	0.081	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.884	0.934	11.669	-0.201	-0.201	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.800	0.876	9.260	-0.276	-0.276	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.001	0.032	6.891	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.841	-0.909	4.678	0.449	0.616	-0.001	-0.018	-0.148	0.000
112	A	112	ILE	0	-0.004	-0.005	7.097	0.235	0.235	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.006	-0.019	7.544	-0.239	-0.239	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.003	0.002	11.392	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.001	-0.008	12.420	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.012	0.005	16.258	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.016	-0.019	19.484	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.023	-0.013	22.388	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.021	0.015	25.918	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.834	0.916	28.306	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.941	-0.983	31.903	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.009	-0.003	29.887	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.832	-0.919	32.515	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.033	-0.023	34.226	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.066	-0.048	34.439	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.013	0.005	31.450	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.896	-0.928	30.607	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.076	-0.039	25.277	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.032	0.015	29.859	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.852	-0.950	29.996	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.877	-0.951	29.728	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.010	0.004	25.483	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.857	0.958	25.223	0.030	0.030	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.008	-0.003	24.702	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.054	0.027	23.210	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.035	-0.021	20.550	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.013	0.000	19.626	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.999	1.001	19.115	0.090	0.090	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.022	0.002	17.031	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.002	0.001	15.134	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.966	-0.982	14.183	-0.205	-0.205	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.076	-0.036	12.427	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.056	0.016	10.682	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.799	-0.861	9.254	-0.399	-0.399	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.859	0.939	9.205	0.117	0.117	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.020	0.000	6.635	-0.180	-0.180	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.009	0.024	4.871	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.951	0.989	3.907	0.590	0.994	0.003	-0.082	-0.326	0.000

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