FMO DATABASE

FMODB ID: LJ1N9

Calculation Name: 4I98-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I98

Chain ID: B

ChEMBL ID:

UniProt ID: C1CMI6

Base Structure: X-ray

Registration Date: 2023-06-20

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1465739.438438
FMO2-HF: Nuclear repulsion	1402494.712091
FMO2-HF: Total energy	-63244.726347
FMO2-MP2: Total energy	-63433.644564

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(B:2:SER)

Summations of interaction energy for fragment #1(B:2:SER)

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.
-16.396	-10.302	3.571	-3.975	-5.692	0.024

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.012

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	B	4	LEU	0	0.008	0.007	2.727	-4.638	-1.034	0.797	-1.866	-2.535	0.012
4	B	5	ALA	0	0.076	0.038	2.319	-6.773	-5.016	2.766	-1.874	-2.650	0.012
5	B	6	LYS	1	0.942	0.978	3.796	-3.272	-2.539	0.008	-0.235	-0.507	0.000
6	B	7	ILE	0	0.013	-0.001	6.156	-0.063	-0.063	0.000	0.000	0.000	0.000
7	B	8	GLU	-1	-0.859	-0.893	6.676	-1.349	-1.349	0.000	0.000	0.000	0.000
8	B	9	ALA	0	0.006	0.004	7.801	-0.041	-0.041	0.000	0.000	0.000	0.000
9	B	10	LEU	0	-0.012	-0.016	9.605	0.051	0.051	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.042	-0.022	10.655	0.017	0.017	0.000	0.000	0.000	0.000
11	B	12	PHE	0	-0.017	-0.007	12.423	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	13	VAL	0	-0.032	-0.022	13.661	0.007	0.007	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.030	-0.004	15.708	0.019	0.019	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.004	0.014	17.552	0.012	0.012	0.000	0.000	0.000	0.000
15	B	16	GLU	-1	-0.830	-0.902	19.503	-0.019	-0.019	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.885	-0.935	22.013	0.041	0.041	0.000	0.000	0.000	0.000
17	B	18	GLY	0	-0.007	0.004	18.472	0.022	0.022	0.000	0.000	0.000	0.000
18	B	19	ILE	0	-0.014	-0.006	14.391	0.011	0.011	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.879	0.936	17.710	-0.140	-0.140	0.000	0.000	0.000	0.000
20	B	21	VAL	0	0.040	0.016	15.887	0.034	0.034	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.942	0.950	16.095	-0.237	-0.237	0.000	0.000	0.000	0.000
22	B	23	GLN	0	0.123	0.077	17.486	0.030	0.030	0.000	0.000	0.000	0.000
23	B	24	LEU	0	0.050	0.020	11.237	0.018	0.018	0.000	0.000	0.000	0.000
24	B	25	ALA	0	-0.063	-0.034	12.804	0.084	0.084	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.938	-0.967	14.316	0.348	0.348	0.000	0.000	0.000	0.000
26	B	27	LEU	0	0.008	0.001	13.613	0.027	0.027	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.060	-0.029	8.048	0.023	0.023	0.000	0.000	0.000	0.000
28	B	29	SER	0	-0.038	-0.006	10.485	0.197	0.197	0.000	0.000	0.000	0.000
29	B	30	LEU	0	-0.033	-0.012	7.673	0.178	0.178	0.000	0.000	0.000	0.000
30	B	31	PRO	0	0.036	0.022	12.385	-0.126	-0.126	0.000	0.000	0.000	0.000
31	B	32	PRO	0	0.064	0.014	13.846	0.085	0.085	0.000	0.000	0.000	0.000
32	B	33	THR	0	0.015	-0.001	15.469	0.011	0.011	0.000	0.000	0.000	0.000
33	B	34	GLY	0	0.013	0.013	11.966	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.004	0.025	10.134	0.178	0.178	0.000	0.000	0.000	0.000
35	B	36	GLN	0	0.077	0.047	11.901	0.015	0.015	0.000	0.000	0.000	0.000
36	B	37	GLN	0	0.024	0.021	12.187	0.055	0.055	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.056	-0.041	7.713	0.167	0.167	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.032	0.019	9.003	0.030	0.030	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.044	0.026	11.281	-0.114	-0.114	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.873	0.928	8.836	-1.147	-1.147	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.006	0.007	6.456	-0.097	-0.097	0.000	0.000	0.000	0.000
42	B	43	ALA	0	0.039	0.017	8.769	-0.225	-0.225	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.036	-0.027	12.219	-0.112	-0.112	0.000	0.000	0.000	0.000
44	B	45	LYS	1	0.814	0.915	7.058	0.858	0.858	0.000	0.000	0.000	0.000
45	B	46	TYR	0	-0.052	-0.072	9.332	0.032	0.032	0.000	0.000	0.000	0.000
46	B	47	GLU	-1	-0.862	-0.931	12.595	-0.082	-0.082	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.876	0.938	12.923	0.002	0.002	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.844	-0.906	11.836	-0.610	-0.610	0.000	0.000	0.000	0.000
49	B	50	PRO	0	-0.025	-0.016	14.538	0.030	0.030	0.000	0.000	0.000	0.000
50	B	51	ASP	-1	-0.885	-0.941	15.674	-0.351	-0.351	0.000	0.000	0.000	0.000
51	B	52	SER	0	-0.078	-0.035	13.083	-0.046	-0.046	0.000	0.000	0.000	0.000
52	B	53	SER	0	0.004	0.001	14.916	0.053	0.053	0.000	0.000	0.000	0.000
53	B	54	LEU	0	-0.039	-0.009	12.578	0.049	0.049	0.000	0.000	0.000	0.000
54	B	55	ALA	0	0.047	0.013	14.805	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	56	LEU	0	-0.032	0.002	12.128	0.005	0.005	0.000	0.000	0.000	0.000
56	B	57	ILE	0	0.002	0.001	15.235	0.013	0.013	0.000	0.000	0.000	0.000
57	B	58	GLU	-1	-0.849	-0.926	17.931	0.196	0.196	0.000	0.000	0.000	0.000
58	B	59	THR	0	-0.013	-0.009	20.169	-0.034	-0.034	0.000	0.000	0.000	0.000
59	B	60	SER	0	0.049	0.040	23.537	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.013	-0.016	22.090	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	62	ALA	0	-0.071	-0.028	19.988	0.032	0.032	0.000	0.000	0.000	0.000
62	B	63	TYR	0	-0.012	-0.041	15.439	-0.013	-0.013	0.000	0.000	0.000	0.000
63	B	64	ARG	1	0.921	0.932	16.543	-0.049	-0.049	0.000	0.000	0.000	0.000
64	B	65	LEU	0	0.003	0.005	12.257	0.023	0.023	0.000	0.000	0.000	0.000
65	B	66	VAL	0	0.002	0.002	16.338	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	67	THR	0	0.033	0.012	18.225	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.852	0.931	16.519	0.182	0.182	0.000	0.000	0.000	0.000
68	B	69	PRO	0	0.036	0.002	20.844	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	70	GLN	0	-0.023	-0.007	21.523	0.013	0.013	0.000	0.000	0.000	0.000
70	B	71	PHE	0	0.024	0.009	20.081	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	72	ALA	0	0.002	0.001	25.024	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	73	GLU	-1	-0.775	-0.878	27.378	-0.067	-0.067	0.000	0.000	0.000	0.000
73	B	74	ILE	0	0.015	0.010	26.166	0.001	0.001	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.011	-0.002	23.476	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	76	LYS	1	0.833	0.911	27.720	0.064	0.064	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.807	-0.874	31.216	-0.079	-0.079	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.002	0.002	27.531	0.000	0.000	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.093	-0.072	30.869	0.005	0.005	0.000	0.000	0.000	0.000
79	B	80	LYS	1	0.846	0.911	32.256	0.080	0.080	0.000	0.000	0.000	0.000
80	B	81	ALA	0	0.023	0.022	33.739	0.004	0.004	0.000	0.000	0.000	0.000
81	B	82	PRO	0	0.012	-0.012	35.664	0.002	0.002	0.000	0.000	0.000	0.000
82	B	83	ILE	0	-0.001	0.000	33.762	0.004	0.004	0.000	0.000	0.000	0.000
83	B	84	ASN	0	-0.011	-0.004	30.009	0.002	0.002	0.000	0.000	0.000	0.000
84	B	85	GLN	0	0.001	0.010	34.172	0.008	0.008	0.000	0.000	0.000	0.000
85	B	86	SER	0	-0.022	-0.008	36.818	0.006	0.006	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.039	0.021	36.283	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	88	SER	0	0.017	0.011	31.218	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	89	ARG	1	0.983	0.971	30.955	0.107	0.107	0.000	0.000	0.000	0.000
89	B	90	ALA	0	0.076	0.041	29.649	0.005	0.005	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.014	0.025	31.782	0.008	0.008	0.000	0.000	0.000	0.000
91	B	92	LEU	0	0.047	0.017	34.355	0.006	0.006	0.000	0.000	0.000	0.000
92	B	93	GLU	-1	-0.854	-0.901	32.233	-0.046	-0.046	0.000	0.000	0.000	0.000
93	B	94	THR	0	0.005	-0.016	33.165	0.007	0.007	0.000	0.000	0.000	0.000
94	B	95	LEU	0	0.002	0.006	35.677	0.005	0.005	0.000	0.000	0.000	0.000
95	B	96	SER	0	-0.044	-0.030	38.588	0.003	0.003	0.000	0.000	0.000	0.000
96	B	97	ILE	0	0.008	-0.001	35.197	0.004	0.004	0.000	0.000	0.000	0.000
97	B	98	ILE	0	-0.027	-0.018	37.339	0.004	0.004	0.000	0.000	0.000	0.000
98	B	99	ALA	0	0.020	0.012	40.841	0.003	0.003	0.000	0.000	0.000	0.000
99	B	100	TYR	0	-0.009	-0.008	43.190	0.001	0.001	0.000	0.000	0.000	0.000
100	B	101	LYS	1	0.793	0.879	40.803	0.004	0.004	0.000	0.000	0.000	0.000
101	B	102	GLN	0	0.078	0.088	43.308	0.002	0.002	0.000	0.000	0.000	0.000
102	B	103	PRO	0	0.003	0.003	44.170	0.000	0.000	0.000	0.000	0.000	0.000
103	B	104	ILE	0	-0.031	0.000	38.207	0.003	0.003	0.000	0.000	0.000	0.000
104	B	105	THR	0	-0.014	-0.040	36.938	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	ARG	1	0.911	0.934	26.930	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	107	ILE	0	-0.034	-0.017	31.696	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	108	GLU	-1	-0.765	-0.845	32.843	0.023	0.023	0.000	0.000	0.000	0.000
108	B	109	ILE	0	0.040	0.023	33.333	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.772	-0.857	28.986	0.007	0.007	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.053	-0.028	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.032	-0.015	31.971	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.812	0.881	27.964	0.036	0.036	0.000	0.000	0.000	0.000
113	B	114	GLY	0	-0.033	0.006	28.676	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	115	VAL	0	-0.046	-0.033	24.373	0.001	0.001	0.000	0.000	0.000	0.000
115	B	116	ASN	0	0.013	-0.002	24.490	0.003	0.003	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.028	-0.019	26.791	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	118	SER	0	-0.041	-0.030	27.122	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	119	GLY	0	0.053	0.029	28.223	0.002	0.002	0.000	0.000	0.000	0.000
119	B	120	ALA	0	-0.061	-0.031	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	121	LEU	0	0.014	0.003	31.829	0.000	0.000	0.000	0.000	0.000	0.000
121	B	122	ALA	0	0.012	0.008	31.751	0.001	0.001	0.000	0.000	0.000	0.000
122	B	123	LYS	1	0.801	0.912	33.210	0.060	0.060	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.010	-0.005	34.876	0.000	0.000	0.000	0.000	0.000	0.000
124	B	125	GLN	0	0.007	0.009	37.150	0.001	0.001	0.000	0.000	0.000	0.000
125	B	126	ALA	0	-0.057	-0.027	36.484	0.001	0.001	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.068	-0.044	38.142	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	ASP	-1	-0.846	-0.919	40.858	-0.012	-0.012	0.000	0.000	0.000	0.000
128	B	129	LEU	0	-0.017	0.028	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	130	ILE	0	-0.030	-0.030	37.524	0.001	0.001	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.866	0.926	41.828	0.002	0.002	0.000	0.000	0.000	0.000
131	B	132	GLU	-1	-0.856	-0.906	38.205	0.019	0.019	0.000	0.000	0.000	0.000
132	B	133	ASP	-1	-0.931	-0.962	42.486	0.009	0.009	0.000	0.000	0.000	0.000
133	B	134	GLY	0	0.025	0.022	44.952	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	LYS	1	0.802	0.870	39.039	-0.039	-0.039	0.000	0.000	0.000	0.000
135	B	136	LYS	1	0.885	0.939	40.413	-0.025	-0.025	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.815	-0.867	42.370	0.041	0.041	0.000	0.000	0.000	0.000
137	B	138	VAL	0	-0.001	-0.003	39.480	0.001	0.001	0.000	0.000	0.000	0.000
138	B	139	LEU	0	0.016	-0.001	36.622	0.001	0.001	0.000	0.000	0.000	0.000
139	B	140	GLY	0	0.006	-0.004	36.827	0.002	0.002	0.000	0.000	0.000	0.000
140	B	141	ARG	1	0.776	0.866	37.743	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	142	PRO	0	0.030	0.020	36.151	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	143	ASN	0	-0.006	-0.018	37.543	0.002	0.002	0.000	0.000	0.000	0.000
143	B	144	LEU	0	-0.029	-0.012	38.669	0.000	0.000	0.000	0.000	0.000	0.000
144	B	145	TYR	0	-0.062	-0.050	36.294	0.000	0.000	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.018	-0.005	41.183	0.000	0.000	0.000	0.000	0.000	0.000
146	B	147	THR	0	-0.006	-0.023	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	148	THR	0	-0.070	-0.057	44.628	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.812	-0.904	46.982	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	150	TYR	0	0.004	0.013	45.155	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	151	PHE	0	-0.009	-0.021	44.718	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	152	LEU	0	-0.034	-0.003	47.178	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.833	-0.920	50.613	-0.019	-0.019	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.088	-0.046	42.534	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	155	MET	0	-0.085	-0.036	44.486	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	156	GLY	0	-0.038	-0.012	48.475	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	157	ILE	0	-0.093	-0.042	50.316	0.000	0.000	0.000	0.000	0.000	0.000
157	B	158	ASN	0	-0.072	-0.057	53.416	0.000	0.000	0.000	0.000	0.000	0.000
158	B	159	HIS	0	-0.046	-0.046	54.390	0.001	0.001	0.000	0.000	0.000	0.000
159	B	160	LEU	0	0.020	-0.002	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.918	-0.945	51.588	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	162	GLU	-1	-0.793	-0.882	53.821	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.037	-0.008	47.293	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	164	PRO	0	-0.035	-0.016	48.782	0.001	0.001	0.000	0.000	0.000	0.000
164	B	165	VAL	0	0.023	0.023	49.087	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	ILE	0	-0.043	-0.022	44.935	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	167	ASP	-1	-0.930	-0.964	47.915	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	168	GLU	-1	-1.020	-0.996	43.985	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)