FMO DATABASE

FMODB ID: YZZV2

Calculation Name: 4I98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I98

Chain ID: A

ChEMBL ID:

UniProt ID: C1CMI6

Base Structure: X-ray

Registration Date: 2023-06-21

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1183954.095787
FMO2-HF: Nuclear repulsion	1122826.611667
FMO2-HF: Total energy	-61127.48412
FMO2-MP2: Total energy	-61305.801109

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-211.25	-210.36	24.325	-11.662	-13.555	-0.132

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.871

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	8	PHE	0	-0.024	-0.010	3.040	4.919	7.436	0.080	-1.025	-1.572	-0.001
4	A	9	GLU	-1	-0.885	-0.925	5.781	-25.274	-25.274	0.000	0.000	0.000	0.000
5	A	10	GLY	0	-0.003	-0.003	8.245	2.216	2.216	0.000	0.000	0.000	0.000
6	A	11	PRO	0	-0.015	-0.029	8.685	-0.688	-0.688	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.008	-0.003	10.330	0.178	0.178	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.780	-0.872	8.858	-20.726	-20.726	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.017	-0.003	5.737	0.435	0.435	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.013	0.000	8.627	0.769	0.769	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.022	0.031	12.140	0.964	0.964	0.000	0.000	0.000	0.000
12	A	17	HIS	0	0.022	0.017	7.731	1.787	1.787	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.047	-0.037	10.034	0.693	0.693	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.021	-0.016	12.664	0.699	0.699	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.044	0.008	14.227	0.499	0.499	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.858	0.917	12.475	17.029	17.029	0.000	0.000	0.000	0.000
17	A	22	TYR	0	-0.014	-0.003	16.652	0.545	0.545	0.000	0.000	0.000	0.000
18	A	23	GLN	0	-0.080	-0.036	19.372	0.707	0.707	0.000	0.000	0.000	0.000
19	A	24	MET	0	-0.058	-0.024	21.414	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.871	-0.911	24.698	-9.806	-9.806	0.000	0.000	0.000	0.000
21	A	26	ILE	0	-0.074	-0.044	22.013	-0.432	-0.432	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.006	-0.005	21.583	-0.373	-0.373	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.858	-0.941	23.098	-10.101	-10.101	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.077	-0.047	25.266	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	30	PRO	0	0.063	0.050	20.503	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	31	ILE	0	-0.001	-0.020	20.050	-0.640	-0.640	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.018	-0.003	19.663	-0.586	-0.586	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.905	-0.937	19.663	-12.811	-12.811	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.027	-0.012	14.610	-0.885	-0.885	0.000	0.000	0.000	0.000
30	A	35	ILE	0	-0.017	-0.013	14.997	-1.228	-1.228	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.766	-0.866	15.344	-16.677	-16.677	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.004	-0.016	12.800	-1.424	-1.424	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.020	0.012	9.622	-2.296	-2.296	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.032	0.004	10.730	-2.335	-2.335	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.005	0.015	11.918	-1.548	-1.548	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.018	0.023	3.681	-0.299	0.035	0.003	-0.054	-0.283	0.000
37	A	42	VAL	0	-0.037	-0.014	7.179	-4.844	-4.844	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.042	-0.012	8.684	-1.473	-1.473	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.046	-0.068	9.700	-1.451	-1.451	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.011	0.000	2.185	-2.054	-1.649	1.598	-0.393	-1.610	-0.003
41	A	46	GLN	0	-0.018	-0.001	4.584	-6.718	-6.674	-0.001	-0.005	-0.037	0.000
42	A	47	ALA	0	-0.010	0.003	6.515	2.534	2.534	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.048	-0.035	7.040	2.843	2.843	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.865	0.931	2.632	49.728	50.455	0.278	-0.259	-0.746	-0.001
45	A	50	LEU	0	0.028	0.037	3.189	-11.944	-10.840	0.024	-0.669	-0.460	-0.006
46	A	51	GLU	-1	-0.797	-0.900	1.852	-129.702	-134.922	19.838	-8.139	-6.480	-0.110
47	A	52	VAL	0	-0.014	-0.014	1.997	5.422	6.347	2.506	-1.116	-2.316	-0.011
48	A	53	THR	0	-0.015	-0.001	4.611	1.196	1.250	-0.001	-0.002	-0.051	0.000
49	A	54	GLY	0	0.013	-0.009	6.816	2.513	2.513	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.864	-0.928	9.848	-19.111	-19.111	0.000	0.000	0.000	0.000
51	A	56	TYR	0	0.042	0.023	6.393	0.495	0.495	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.021	-0.016	10.443	1.394	1.394	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.014	0.004	12.122	1.525	1.525	0.000	0.000	0.000	0.000
54	A	59	MET	0	0.027	0.039	13.052	1.614	1.614	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.017	-0.014	13.186	0.886	0.886	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.077	-0.052	14.926	1.476	1.476	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.064	0.023	18.192	0.934	0.934	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.058	0.034	15.098	0.748	0.748	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.044	-0.015	16.816	1.023	1.023	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.027	-0.017	20.845	0.731	0.731	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.055	0.051	20.200	0.507	0.507	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.797	0.872	19.543	15.657	15.657	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.045	-0.024	23.292	0.690	0.690	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.889	0.950	26.116	10.819	10.819	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.863	0.934	25.810	11.240	11.240	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.101	-0.049	27.339	0.332	0.332	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.066	-0.031	29.978	0.351	0.351	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.018	0.012	32.939	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.834	0.887	33.137	8.921	8.921	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.031	0.003	36.047	0.244	0.244	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.013	0.001	38.773	0.117	0.117	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.925	-0.967	38.184	-7.933	-7.933	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.033	-0.023	39.236	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.018	-0.014	34.945	0.071	0.071	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.820	-0.900	32.810	-9.257	-9.257	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.027	0.002	29.110	-0.155	-0.155	0.000	0.000	0.000	0.000
77	A	82	GLY	0	-0.018	-0.023	28.696	-0.400	-0.400	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.828	-0.900	27.497	-10.063	-10.063	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.810	-0.909	27.114	-9.894	-9.894	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.096	-0.039	23.156	-0.348	-0.348	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.793	-0.908	23.003	-11.937	-11.937	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.049	-0.020	23.002	-0.249	-0.249	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.893	-0.932	23.188	-12.373	-12.373	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.010	0.005	16.600	-0.339	-0.339	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.025	-0.016	19.158	-0.531	-0.531	0.000	0.000	0.000	0.000
86	A	91	SER	0	0.021	0.009	20.778	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.085	-0.054	18.521	-0.757	-0.757	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.011	0.004	15.507	-0.471	-0.471	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.802	-0.862	17.698	-11.835	-11.835	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.882	-0.940	20.288	-11.335	-11.335	0.000	0.000	0.000	0.000
91	A	96	TYR	0	-0.037	-0.037	12.264	0.228	0.228	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.886	0.909	17.113	11.833	11.833	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.816	0.902	18.041	10.998	10.998	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.001	-0.020	19.683	0.528	0.528	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.882	0.953	13.325	15.911	15.911	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.029	-0.017	17.236	0.054	0.054	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.058	-0.040	19.987	0.316	0.316	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.022	0.016	19.464	0.284	0.284	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.803	-0.893	16.830	-14.014	-14.014	0.000	0.000	0.000	0.000
100	A	105	HIS	0	-0.063	-0.042	20.420	0.554	0.554	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.032	-0.005	23.163	0.531	0.531	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.803	-0.881	19.442	-12.089	-12.089	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.021	-0.001	22.444	0.152	0.152	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.820	0.887	24.628	9.295	9.295	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.096	-0.053	23.713	0.739	0.739	0.000	0.000	0.000	0.000
106	A	111	GLN	0	0.017	-0.005	22.707	0.482	0.482	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.834	-0.894	26.820	-8.716	-8.716	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.868	0.925	30.224	8.950	8.950	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.029	0.017	27.964	0.280	0.280	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.050	-0.021	28.287	0.043	0.043	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.093	-0.023	31.943	0.366	0.366	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.036	0.018	29.960	-0.167	-0.167	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.020	-0.023	35.739	0.291	0.291	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.853	0.919	38.031	6.783	6.783	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.041	0.027	39.282	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.009	0.002	40.591	0.169	0.169	0.000	0.000	0.000	0.000
117	A	122	THR	0	0.005	-0.013	43.644	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.922	-0.944	45.142	-6.777	-6.777	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.046	-0.023	47.658	0.085	0.085	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.003	-0.001	50.802	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.040	-0.029	53.864	0.041	0.041	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.940	-0.972	57.321	-5.310	-5.310	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.960	-0.971	60.142	-5.235	-5.235	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.019	0.000	55.893	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.938	-0.957	57.612	-5.303	-5.303	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.048	-0.033	50.858	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.026	0.015	51.931	0.076	0.076	0.000	0.000	0.000	0.000
128	A	133	HIS	0	-0.015	-0.011	51.163	-0.211	-0.211	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.857	-0.920	47.848	-6.688	-6.688	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.822	0.914	44.300	6.793	6.793	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.004	-0.032	44.960	0.102	0.102	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.001	-0.024	43.031	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.008	0.015	40.537	-0.205	-0.205	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.791	-0.878	39.551	-7.659	-7.659	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.015	-0.014	39.433	-0.212	-0.212	0.000	0.000	0.000	0.000
136	A	141	PHE	0	0.023	0.017	34.272	-0.167	-0.167	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.045	0.026	34.887	-0.278	-0.278	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.010	0.016	34.494	-0.301	-0.301	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.006	-0.004	35.012	-0.233	-0.233	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.008	-0.028	31.961	-0.292	-0.292	0.000	0.000	0.000	0.000
141	A	146	ASN	0	-0.024	-0.029	30.520	-0.575	-0.575	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.031	-0.006	29.680	-0.341	-0.341	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.066	-0.039	29.360	-0.304	-0.304	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.024	0.024	26.161	-0.341	-0.341	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.935	0.958	25.320	10.094	10.094	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.952	1.001	24.654	10.575	10.575	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.921	0.970	23.290	12.400	12.400	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.987	-0.986	20.911	-14.087	-14.087	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.904	-0.974	19.712	-12.398	-12.398	0.000	0.000	0.000	0.000
150	A	155	PHE	0	-0.076	-0.020	17.877	0.112	0.112	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)