FMO DATABASE

FMODB ID: N14NQ

Calculation Name: 4I98-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I98

Chain ID: C

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1476123.263905
FMO2-HF: Nuclear repulsion	1413350.164043
FMO2-HF: Total energy	-62773.099863
FMO2-MP2: Total energy	-62960.702409

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(C:2:SER)

Summations of interaction energy for fragment #1(C: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.
-12.712	-6.8	2.617	-3.308	-5.221	0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.007

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	C	4	LEU	0	0.024	0.018	2.567	-6.206	-2.736	1.833	-2.108	-3.194	0.018
4	C	5	ALA	0	0.063	0.031	2.526	-3.884	-2.040	0.781	-1.030	-1.595	-0.002
5	C	6	LYS	1	0.936	0.973	3.907	-2.675	-2.077	0.003	-0.170	-0.432	0.000
6	C	7	ILE	0	0.014	0.007	5.877	0.064	0.064	0.000	0.000	0.000	0.000
7	C	8	GLU	-1	-0.765	-0.849	6.817	-1.297	-1.297	0.000	0.000	0.000	0.000
8	C	9	ALA	0	-0.010	-0.004	7.877	0.037	0.037	0.000	0.000	0.000	0.000
9	C	10	LEU	0	-0.020	-0.014	9.668	0.085	0.085	0.000	0.000	0.000	0.000
10	C	11	LEU	0	0.010	-0.007	11.623	0.012	0.012	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.035	-0.013	12.419	-0.016	-0.016	0.000	0.000	0.000	0.000
12	C	13	VAL	0	-0.047	-0.028	13.591	0.015	0.015	0.000	0.000	0.000	0.000
13	C	14	ALA	0	-0.019	-0.002	15.741	0.016	0.016	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.010	0.014	17.156	0.007	0.007	0.000	0.000	0.000	0.000
15	C	16	GLU	-1	-0.966	-0.987	18.854	-0.033	-0.033	0.000	0.000	0.000	0.000
16	C	17	ASP	-1	-0.869	-0.917	21.776	0.029	0.029	0.000	0.000	0.000	0.000
17	C	18	GLY	0	-0.046	-0.015	18.269	0.018	0.018	0.000	0.000	0.000	0.000
18	C	19	ILE	0	-0.044	-0.030	14.360	0.024	0.024	0.000	0.000	0.000	0.000
19	C	20	ARG	1	0.876	0.938	17.687	-0.110	-0.110	0.000	0.000	0.000	0.000
20	C	21	VAL	0	0.011	-0.015	15.065	0.031	0.031	0.000	0.000	0.000	0.000
21	C	22	ARG	1	0.786	0.880	16.284	-0.226	-0.226	0.000	0.000	0.000	0.000
22	C	23	GLN	0	0.115	0.058	17.450	0.029	0.029	0.000	0.000	0.000	0.000
23	C	24	LEU	0	0.028	0.015	11.947	0.040	0.040	0.000	0.000	0.000	0.000
24	C	25	ALA	0	-0.006	-0.017	12.977	0.106	0.106	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.871	-0.927	14.616	0.383	0.383	0.000	0.000	0.000	0.000
26	C	27	LEU	0	-0.003	0.013	13.073	-0.035	-0.035	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.065	-0.029	7.939	0.111	0.111	0.000	0.000	0.000	0.000
28	C	29	SER	0	-0.044	-0.019	10.357	0.184	0.184	0.000	0.000	0.000	0.000
29	C	30	LEU	0	-0.021	0.001	7.719	0.039	0.039	0.000	0.000	0.000	0.000
30	C	31	PRO	0	0.042	0.021	11.968	-0.111	-0.111	0.000	0.000	0.000	0.000
31	C	32	PRO	0	0.085	0.021	14.127	0.069	0.069	0.000	0.000	0.000	0.000
32	C	33	THR	0	0.035	0.015	15.201	-0.011	-0.011	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.026	-0.011	12.382	-0.020	-0.020	0.000	0.000	0.000	0.000
34	C	35	ILE	0	0.004	0.022	10.440	0.194	0.194	0.000	0.000	0.000	0.000
35	C	36	GLN	0	0.042	0.017	11.178	0.029	0.029	0.000	0.000	0.000	0.000
36	C	37	GLN	0	0.019	0.010	11.444	-0.011	-0.011	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.076	-0.031	6.912	0.187	0.187	0.000	0.000	0.000	0.000
38	C	39	LEU	0	0.017	0.008	8.496	-0.075	-0.075	0.000	0.000	0.000	0.000
39	C	40	GLY	0	0.063	0.038	10.735	-0.131	-0.131	0.000	0.000	0.000	0.000
40	C	41	LYS	1	0.851	0.907	8.033	-0.690	-0.690	0.000	0.000	0.000	0.000
41	C	42	LEU	0	-0.028	-0.007	7.229	-0.195	-0.195	0.000	0.000	0.000	0.000
42	C	43	ALA	0	0.035	0.018	8.961	-0.157	-0.157	0.000	0.000	0.000	0.000
43	C	44	GLN	0	-0.035	-0.021	11.629	-0.055	-0.055	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.763	0.872	7.057	1.212	1.212	0.000	0.000	0.000	0.000
45	C	46	TYR	0	-0.002	-0.038	10.230	-0.022	-0.022	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.871	-0.914	13.246	-0.101	-0.101	0.000	0.000	0.000	0.000
47	C	48	LYS	1	0.856	0.930	11.691	0.572	0.572	0.000	0.000	0.000	0.000
48	C	49	ASP	-1	-0.924	-0.958	12.924	-0.698	-0.698	0.000	0.000	0.000	0.000
49	C	50	PRO	0	-0.033	-0.025	15.276	0.034	0.034	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.882	-0.938	17.042	-0.381	-0.381	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.058	-0.014	13.736	0.024	0.024	0.000	0.000	0.000	0.000
52	C	53	SER	0	0.024	0.004	16.157	0.035	0.035	0.000	0.000	0.000	0.000
53	C	54	LEU	0	-0.017	0.005	12.765	0.043	0.043	0.000	0.000	0.000	0.000
54	C	55	ALA	0	-0.002	-0.023	16.055	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	56	LEU	0	-0.041	-0.014	12.444	0.002	0.002	0.000	0.000	0.000	0.000
56	C	57	ILE	0	-0.003	0.008	15.867	0.005	0.005	0.000	0.000	0.000	0.000
57	C	58	GLU	-1	-0.855	-0.918	18.494	0.187	0.187	0.000	0.000	0.000	0.000
58	C	59	THR	0	0.011	-0.006	20.447	-0.007	-0.007	0.000	0.000	0.000	0.000
59	C	60	SER	0	-0.016	-0.024	23.655	0.010	0.010	0.000	0.000	0.000	0.000
60	C	61	GLY	0	0.014	0.021	23.239	0.008	0.008	0.000	0.000	0.000	0.000
61	C	62	ALA	0	-0.053	-0.042	20.225	0.026	0.026	0.000	0.000	0.000	0.000
62	C	63	TYR	0	-0.043	-0.037	15.821	0.010	0.010	0.000	0.000	0.000	0.000
63	C	64	ARG	1	0.871	0.914	17.704	-0.038	-0.038	0.000	0.000	0.000	0.000
64	C	65	LEU	0	-0.031	-0.008	12.942	-0.005	-0.005	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.035	0.016	16.244	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	67	THR	0	0.017	0.003	17.750	-0.037	-0.037	0.000	0.000	0.000	0.000
67	C	68	LYS	1	0.796	0.896	16.663	0.341	0.341	0.000	0.000	0.000	0.000
68	C	69	PRO	0	0.043	0.006	21.239	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	70	GLN	0	0.034	0.017	22.417	0.013	0.013	0.000	0.000	0.000	0.000
70	C	71	PHE	0	0.014	0.005	21.313	0.001	0.001	0.000	0.000	0.000	0.000
71	C	72	ALA	0	0.023	0.019	25.672	0.002	0.002	0.000	0.000	0.000	0.000
72	C	73	GLU	-1	-0.836	-0.915	27.877	-0.078	-0.078	0.000	0.000	0.000	0.000
73	C	74	ILE	0	0.000	0.003	27.703	0.005	0.005	0.000	0.000	0.000	0.000
74	C	75	LEU	0	0.014	-0.004	23.573	0.004	0.004	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.797	0.903	28.109	0.090	0.090	0.000	0.000	0.000	0.000
76	C	77	GLU	-1	-0.860	-0.929	31.428	-0.070	-0.070	0.000	0.000	0.000	0.000
77	C	78	TYR	0	-0.067	-0.027	25.804	0.004	0.004	0.000	0.000	0.000	0.000
78	C	79	SER	0	-0.014	0.003	27.719	0.004	0.004	0.000	0.000	0.000	0.000
79	C	80	LYS	1	0.809	0.887	29.809	0.079	0.079	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.095	0.063	28.490	0.007	0.007	0.000	0.000	0.000	0.000
81	C	82	PRO	0	0.020	-0.008	30.305	0.002	0.002	0.000	0.000	0.000	0.000
82	C	83	ILE	0	0.026	0.021	26.202	0.002	0.002	0.000	0.000	0.000	0.000
83	C	84	ASN	0	-0.039	-0.021	27.187	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	85	GLN	0	-0.046	-0.004	31.079	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	86	SER	0	0.043	0.029	34.760	0.006	0.006	0.000	0.000	0.000	0.000
86	C	87	LEU	0	0.014	0.011	36.937	0.000	0.000	0.000	0.000	0.000	0.000
87	C	88	SER	0	-0.014	-0.006	39.622	0.000	0.000	0.000	0.000	0.000	0.000
88	C	89	ARG	1	0.915	0.925	43.449	0.009	0.009	0.000	0.000	0.000	0.000
89	C	90	ALA	0	0.012	0.014	45.120	0.002	0.002	0.000	0.000	0.000	0.000
90	C	91	ALA	0	-0.006	0.002	42.821	0.002	0.002	0.000	0.000	0.000	0.000
91	C	92	LEU	0	0.084	0.047	38.584	0.003	0.003	0.000	0.000	0.000	0.000
92	C	93	GLU	-1	-0.783	-0.871	42.056	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	94	THR	0	-0.047	-0.040	44.947	0.003	0.003	0.000	0.000	0.000	0.000
94	C	95	LEU	0	0.022	0.010	37.323	0.002	0.002	0.000	0.000	0.000	0.000
95	C	96	SER	0	0.003	0.000	41.060	0.003	0.003	0.000	0.000	0.000	0.000
96	C	97	ILE	0	-0.038	-0.023	42.049	0.003	0.003	0.000	0.000	0.000	0.000
97	C	98	ILE	0	-0.054	-0.033	41.283	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	ALA	0	0.017	0.013	38.504	0.003	0.003	0.000	0.000	0.000	0.000
99	C	100	TYR	0	-0.008	-0.012	39.341	0.003	0.003	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.798	0.904	42.305	-0.023	-0.023	0.000	0.000	0.000	0.000
101	C	102	GLN	0	0.040	0.048	38.077	0.001	0.001	0.000	0.000	0.000	0.000
102	C	103	PRO	0	0.009	0.009	43.427	0.002	0.002	0.000	0.000	0.000	0.000
103	C	104	ILE	0	-0.046	-0.024	44.741	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	105	THR	0	-0.006	-0.023	47.292	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	106	ARG	1	0.855	0.895	50.015	-0.010	-0.010	0.000	0.000	0.000	0.000
106	C	107	ILE	0	-0.009	-0.008	50.823	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	108	GLU	-1	-0.776	-0.868	50.955	0.023	0.023	0.000	0.000	0.000	0.000
108	C	109	ILE	0	0.033	0.022	46.834	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	110	ASP	-1	-0.744	-0.847	50.568	0.006	0.006	0.000	0.000	0.000	0.000
110	C	111	ALA	0	-0.047	-0.015	53.753	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	112	ILE	0	-0.022	-0.011	49.892	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	113	ARG	1	0.871	0.926	48.970	-0.003	-0.003	0.000	0.000	0.000	0.000
113	C	114	GLY	0	0.009	0.021	52.482	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	115	VAL	0	-0.029	-0.022	53.696	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	116	ASN	0	0.063	0.044	54.020	0.002	0.002	0.000	0.000	0.000	0.000
116	C	117	SER	0	0.042	0.002	49.315	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	118	SER	0	-0.059	-0.042	49.080	0.001	0.001	0.000	0.000	0.000	0.000
118	C	119	GLY	0	0.019	0.014	48.714	0.000	0.000	0.000	0.000	0.000	0.000
119	C	120	ALA	0	-0.007	0.002	45.640	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	121	LEU	0	0.012	0.003	44.324	0.000	0.000	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.015	0.009	43.914	0.001	0.001	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.909	0.948	41.408	0.014	0.014	0.000	0.000	0.000	0.000
123	C	124	LEU	0	-0.003	-0.005	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.011	-0.002	38.876	0.003	0.003	0.000	0.000	0.000	0.000
125	C	126	ALA	0	-0.052	-0.024	39.093	0.001	0.001	0.000	0.000	0.000	0.000
126	C	127	PHE	0	-0.070	-0.035	35.648	-0.004	-0.004	0.000	0.000	0.000	0.000
127	C	128	ASP	-1	-0.834	-0.912	32.864	0.028	0.028	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.011	0.017	34.061	0.004	0.004	0.000	0.000	0.000	0.000
129	C	130	ILE	0	-0.077	-0.043	36.261	0.003	0.003	0.000	0.000	0.000	0.000
130	C	131	LYS	1	0.910	0.953	36.769	-0.049	-0.049	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.798	-0.872	40.191	0.022	0.022	0.000	0.000	0.000	0.000
132	C	133	ASP	-1	-0.920	-0.940	39.608	0.052	0.052	0.000	0.000	0.000	0.000
133	C	134	GLY	0	0.077	0.042	42.717	0.001	0.001	0.000	0.000	0.000	0.000
134	C	135	LYS	1	0.819	0.886	45.779	-0.030	-0.030	0.000	0.000	0.000	0.000
135	C	136	LYS	1	0.975	1.000	49.585	-0.026	-0.026	0.000	0.000	0.000	0.000
136	C	137	GLU	-1	-0.899	-0.944	52.711	0.031	0.031	0.000	0.000	0.000	0.000
137	C	138	VAL	0	0.020	0.012	56.075	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	139	LEU	0	0.019	0.004	58.671	0.000	0.000	0.000	0.000	0.000	0.000
139	C	140	GLY	0	-0.001	-0.010	58.949	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.812	0.908	53.505	-0.029	-0.029	0.000	0.000	0.000	0.000
141	C	142	PRO	0	0.022	0.013	53.319	0.000	0.000	0.000	0.000	0.000	0.000
142	C	143	ASN	0	-0.003	-0.010	47.377	0.004	0.004	0.000	0.000	0.000	0.000
143	C	144	LEU	0	-0.054	-0.022	46.132	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	145	TYR	0	-0.044	-0.043	43.474	0.001	0.001	0.000	0.000	0.000	0.000
145	C	146	VAL	0	-0.023	-0.021	39.095	0.000	0.000	0.000	0.000	0.000	0.000
146	C	147	THR	0	-0.014	-0.019	35.807	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	THR	0	-0.034	-0.039	33.525	0.004	0.004	0.000	0.000	0.000	0.000
148	C	149	ASP	-1	-0.813	-0.914	28.371	0.078	0.078	0.000	0.000	0.000	0.000
149	C	150	TYR	0	0.069	0.040	28.403	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	151	PHE	0	-0.021	-0.018	30.555	-0.007	-0.007	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.019	-0.007	28.970	-0.005	-0.005	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.806	-0.888	25.533	0.012	0.012	0.000	0.000	0.000	0.000
153	C	154	TYR	0	-0.081	-0.042	27.883	-0.007	-0.007	0.000	0.000	0.000	0.000
154	C	155	MET	0	-0.083	-0.038	30.656	-0.008	-0.008	0.000	0.000	0.000	0.000
155	C	156	GLY	0	-0.022	0.000	27.081	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	157	ILE	0	-0.046	-0.013	27.084	0.002	0.002	0.000	0.000	0.000	0.000
157	C	158	ASN	0	-0.026	-0.030	23.802	0.009	0.009	0.000	0.000	0.000	0.000
158	C	159	HIS	0	-0.009	0.005	26.438	0.003	0.003	0.000	0.000	0.000	0.000
159	C	160	LEU	0	0.025	0.002	30.426	-0.008	-0.008	0.000	0.000	0.000	0.000
160	C	161	GLU	-1	-0.926	-0.981	33.522	0.065	0.065	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.835	-0.912	28.175	0.067	0.067	0.000	0.000	0.000	0.000
162	C	163	LEU	0	-0.045	-0.005	32.590	-0.007	-0.007	0.000	0.000	0.000	0.000
163	C	164	PRO	0	-0.006	-0.002	35.389	0.001	0.001	0.000	0.000	0.000	0.000
164	C	165	VAL	0	0.018	0.023	37.770	0.002	0.002	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.048	-0.020	40.734	-0.003	-0.003	0.000	0.000	0.000	0.000
166	C	167	ASP	-1	-0.952	-0.969	43.057	0.012	0.012	0.000	0.000	0.000	0.000

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