FMO DATABASE

FMODB ID: 522NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1183891.509164
FMO2-HF: Nuclear repulsion	1122765.654656
FMO2-HF: Total energy	-61125.854507
FMO2-MP2: Total energy	-61304.309959

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.
-196.098	-189.157	12.105	-8.129	-10.92	-0.095

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 : 0.831 / q_NPA : 0.916

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	-0.045	-0.023	3.826	5.307	7.548	-0.001	-0.917	-1.324	-0.001
4	A	9	GLU	-1	-0.899	-0.937	5.851	-25.692	-25.692	0.000	0.000	0.000	0.000
5	A	10	GLY	0	-0.012	-0.006	8.251	2.275	2.275	0.000	0.000	0.000	0.000
6	A	11	PRO	0	-0.016	-0.023	8.710	-0.590	-0.590	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.032	0.000	10.334	0.176	0.176	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.823	-0.914	8.574	-21.641	-21.641	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.027	-0.001	6.065	0.296	0.296	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.005	-0.005	8.675	0.806	0.806	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.025	0.031	12.179	0.996	0.996	0.000	0.000	0.000	0.000
12	A	17	HIS	0	-0.011	0.001	7.954	1.477	1.477	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.068	-0.050	9.620	0.676	0.676	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.020	-0.012	12.716	0.684	0.684	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.046	0.010	14.478	0.744	0.744	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.900	0.933	12.995	15.879	15.879	0.000	0.000	0.000	0.000
17	A	22	TYR	0	-0.005	0.003	16.722	0.347	0.347	0.000	0.000	0.000	0.000
18	A	23	GLN	0	-0.077	-0.032	19.542	0.720	0.720	0.000	0.000	0.000	0.000
19	A	24	MET	0	-0.071	-0.032	21.491	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.888	-0.922	24.895	-9.693	-9.693	0.000	0.000	0.000	0.000
21	A	26	ILE	0	-0.081	-0.038	22.334	-0.427	-0.427	0.000	0.000	0.000	0.000
22	A	27	TYR	0	0.000	0.005	21.642	-0.340	-0.340	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.838	-0.942	23.147	-10.180	-10.180	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.074	-0.044	25.341	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	30	PRO	0	0.047	0.038	20.743	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.025	-0.007	20.100	-0.627	-0.627	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.011	-0.010	19.670	-0.545	-0.545	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.940	-0.946	19.698	-12.674	-12.674	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.031	0.000	14.796	-0.790	-0.790	0.000	0.000	0.000	0.000
30	A	35	ILE	0	-0.057	-0.028	14.998	-1.184	-1.184	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.906	-0.953	15.321	-16.208	-16.208	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.001	-0.012	12.737	-1.172	-1.172	0.000	0.000	0.000	0.000
33	A	38	TYR	0	-0.001	0.008	9.335	-2.293	-2.293	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.023	-0.007	10.687	-2.111	-2.111	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.008	0.023	11.873	-1.378	-1.378	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.007	0.021	4.020	-2.391	-2.113	-0.001	-0.032	-0.246	0.000
37	A	42	VAL	0	-0.033	-0.007	7.533	-4.453	-4.453	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.009	-0.015	9.101	-1.928	-1.928	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.084	-0.085	9.979	-1.509	-1.509	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.018	-0.003	2.435	-1.854	-1.069	0.537	-0.246	-1.076	-0.001
41	A	46	GLN	0	0.008	0.024	5.067	-5.628	-5.603	-0.001	-0.001	-0.024	0.000
42	A	47	ALA	0	-0.021	0.001	6.928	2.207	2.207	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.058	-0.039	7.471	2.559	2.559	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.849	0.924	2.676	49.166	49.848	0.127	-0.203	-0.606	-0.001
45	A	50	LEU	0	0.043	0.043	3.495	-8.742	-8.136	0.003	-0.361	-0.248	-0.003
46	A	51	GLU	-1	-0.809	-0.928	2.332	-110.361	-108.325	7.307	-4.735	-4.608	-0.070
47	A	52	VAL	0	-0.025	-0.017	1.795	2.968	3.198	4.135	-1.629	-2.736	-0.019
48	A	53	THR	0	-0.017	0.000	4.498	1.157	1.215	-0.001	-0.005	-0.052	0.000
49	A	54	GLY	0	0.008	-0.014	6.971	2.303	2.303	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.859	-0.927	9.856	-19.118	-19.118	0.000	0.000	0.000	0.000
51	A	56	TYR	0	0.087	0.042	6.514	0.682	0.682	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.022	-0.018	10.605	1.433	1.433	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.026	0.011	12.445	1.535	1.535	0.000	0.000	0.000	0.000
54	A	59	MET	0	0.036	0.069	13.023	1.598	1.598	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.017	-0.017	13.489	0.953	0.953	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.094	-0.085	15.146	1.388	1.388	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.051	0.015	18.215	0.950	0.950	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.054	0.025	15.423	0.689	0.689	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.059	-0.021	16.852	0.998	0.998	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.036	-0.023	20.893	0.703	0.703	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.082	0.065	20.000	0.461	0.461	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.931	0.971	19.378	15.542	15.542	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.059	-0.031	23.260	0.670	0.670	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.899	0.953	26.074	10.806	10.806	0.000	0.000	0.000	0.000
65	A	70	LYS	1	1.004	1.021	25.344	11.057	11.057	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.124	-0.061	27.022	0.337	0.337	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.062	-0.029	29.947	0.353	0.353	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.010	0.008	32.915	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.973	0.969	35.587	8.294	8.294	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.047	0.048	36.225	0.264	0.264	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.052	-0.029	38.751	0.099	0.099	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.959	-0.984	37.853	-8.002	-8.002	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.028	-0.022	38.941	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.041	-0.019	35.097	0.083	0.083	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.814	-0.911	32.228	-9.349	-9.349	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.007	0.002	29.111	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	82	GLY	0	-0.069	-0.054	28.683	-0.408	-0.408	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.868	-0.917	27.485	-10.026	-10.026	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.869	-0.957	27.115	-9.886	-9.886	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.108	-0.045	23.059	-0.373	-0.373	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.876	-0.969	23.012	-11.917	-11.917	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.027	0.004	23.014	-0.220	-0.220	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.899	-0.935	22.855	-12.487	-12.487	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.030	0.015	16.673	-0.357	-0.357	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.019	-0.015	19.181	-0.539	-0.539	0.000	0.000	0.000	0.000
86	A	91	SER	0	0.012	0.006	20.818	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.075	-0.045	18.594	-0.724	-0.724	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.023	0.006	15.661	-0.504	-0.504	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.856	-0.929	17.742	-11.837	-11.837	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.975	-1.004	20.353	-11.777	-11.777	0.000	0.000	0.000	0.000
91	A	96	TYR	0	0.013	0.013	12.388	0.098	0.098	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.942	0.977	17.190	11.931	11.931	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.915	0.960	18.117	10.745	10.745	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.009	-0.019	19.712	0.514	0.514	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.926	0.998	13.508	15.937	15.937	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.030	-0.021	17.320	0.050	0.050	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.070	-0.044	20.081	0.326	0.326	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.023	0.016	19.551	0.290	0.290	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.844	-0.934	17.218	-13.780	-13.780	0.000	0.000	0.000	0.000
100	A	105	HIS	0	-0.044	-0.036	20.404	0.454	0.454	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.043	-0.013	23.150	0.556	0.556	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.858	-0.930	19.391	-12.294	-12.294	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.024	-0.001	22.430	0.169	0.169	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.936	0.956	24.612	9.403	9.403	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.056	-0.022	24.021	0.715	0.715	0.000	0.000	0.000	0.000
106	A	111	GLN	0	0.041	0.019	23.132	0.524	0.524	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.935	-0.957	26.806	-8.701	-8.701	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.870	0.931	30.205	8.985	8.985	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.020	0.004	27.959	0.269	0.269	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.055	-0.021	28.399	0.087	0.087	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.100	-0.025	31.929	0.369	0.369	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.045	0.023	30.317	-0.183	-0.183	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.030	-0.028	35.728	0.300	0.300	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.878	0.938	38.023	6.853	6.853	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.033	0.023	39.124	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	121	PRO	0	-0.018	-0.014	40.360	0.169	0.169	0.000	0.000	0.000	0.000
117	A	122	THR	0	0.013	-0.012	43.421	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.908	-0.939	45.003	-6.843	-6.843	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.053	-0.031	47.440	0.094	0.094	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.004	0.004	50.718	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.045	-0.032	53.651	0.091	0.091	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.943	-0.973	57.112	-5.318	-5.318	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.963	-0.972	59.946	-5.261	-5.261	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.013	0.003	55.694	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.940	-0.957	57.432	-5.324	-5.324	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.052	-0.037	50.637	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.016	0.014	51.709	0.090	0.090	0.000	0.000	0.000	0.000
128	A	133	HIS	0	-0.023	-0.014	51.005	-0.200	-0.200	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.917	-0.966	47.739	-6.630	-6.630	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.928	0.973	43.178	6.978	6.978	0.000	0.000	0.000	0.000
131	A	136	THR	0	0.007	-0.009	44.918	0.073	0.073	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.013	-0.028	42.620	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.005	0.010	40.488	-0.205	-0.205	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.786	-0.893	39.320	-7.695	-7.695	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.029	-0.020	39.216	-0.215	-0.215	0.000	0.000	0.000	0.000
136	A	141	PHE	0	0.026	0.024	34.179	-0.168	-0.168	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.040	0.041	34.655	-0.288	-0.288	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.025	0.006	34.309	-0.292	-0.292	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.011	-0.002	34.603	-0.238	-0.238	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.011	-0.058	31.800	-0.285	-0.285	0.000	0.000	0.000	0.000
141	A	146	ASN	0	0.023	-0.001	30.374	-0.650	-0.650	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.053	-0.015	29.511	-0.347	-0.347	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.077	-0.036	29.140	-0.314	-0.314	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.014	0.020	25.977	-0.358	-0.358	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.933	0.959	25.144	10.079	10.079	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.968	1.004	24.458	10.880	10.880	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.916	0.965	23.224	12.287	12.287	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.982	-0.982	20.737	-14.173	-14.173	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.914	-0.979	19.523	-12.694	-12.694	0.000	0.000	0.000	0.000
150	A	155	PHE	0	-0.075	-0.018	17.661	0.094	0.094	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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