FMO DATABASE

FMODB ID: J31Q9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1463564.671636
FMO2-HF: Nuclear repulsion	1400322.102389
FMO2-HF: Total energy	-63242.569246
FMO2-MP2: Total energy	-63431.777181

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.
-17.224	-11.532	4.089	-4.074	-5.707	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 : 0.027 / q_NPA : 0.008

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	0.034	0.010	2.922	-4.304	-0.877	0.467	-1.680	-2.214	0.009
4	B	5	ALA	0	0.017	0.021	2.285	-6.913	-5.574	3.609	-2.069	-2.879	0.014
5	B	6	LYS	1	0.965	0.978	3.945	-4.738	-3.812	0.013	-0.325	-0.614	0.001
6	B	7	ILE	0	0.020	0.005	5.995	-0.161	-0.161	0.000	0.000	0.000	0.000
7	B	8	GLU	-1	-0.860	-0.881	7.030	-1.091	-1.091	0.000	0.000	0.000	0.000
8	B	9	ALA	0	0.021	0.019	8.023	-0.079	-0.079	0.000	0.000	0.000	0.000
9	B	10	LEU	0	-0.003	-0.005	9.808	0.032	0.032	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.046	-0.034	10.955	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	12	PHE	0	-0.040	-0.022	12.393	-0.030	-0.030	0.000	0.000	0.000	0.000
12	B	13	VAL	0	-0.031	-0.019	13.783	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.034	-0.005	16.031	0.011	0.011	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.006	0.020	17.780	0.004	0.004	0.000	0.000	0.000	0.000
15	B	16	GLU	-1	-0.979	-1.002	19.418	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	17	ASP	-1	-0.890	-0.928	21.650	0.060	0.060	0.000	0.000	0.000	0.000
17	B	18	GLY	0	-0.033	-0.028	18.864	0.017	0.017	0.000	0.000	0.000	0.000
18	B	19	ILE	0	-0.005	-0.002	14.595	0.012	0.012	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.919	0.973	18.069	-0.156	-0.156	0.000	0.000	0.000	0.000
20	B	21	VAL	0	0.071	0.039	15.527	0.034	0.034	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.927	0.937	16.392	-0.250	-0.250	0.000	0.000	0.000	0.000
22	B	23	GLN	0	0.091	0.050	17.882	0.003	0.003	0.000	0.000	0.000	0.000
23	B	24	LEU	0	0.018	0.007	11.711	0.022	0.022	0.000	0.000	0.000	0.000
24	B	25	ALA	0	-0.046	-0.026	13.228	0.068	0.068	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.951	-0.975	14.283	0.355	0.355	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.018	-0.005	13.509	0.013	0.013	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.051	-0.033	8.059	0.037	0.037	0.000	0.000	0.000	0.000
28	B	29	SER	0	-0.026	0.010	10.738	0.172	0.172	0.000	0.000	0.000	0.000
29	B	30	LEU	0	-0.008	-0.016	8.053	0.189	0.189	0.000	0.000	0.000	0.000
30	B	31	PRO	0	0.001	0.022	12.751	-0.117	-0.117	0.000	0.000	0.000	0.000
31	B	32	PRO	0	0.084	0.012	14.339	0.077	0.077	0.000	0.000	0.000	0.000
32	B	33	THR	0	0.026	0.002	15.808	0.011	0.011	0.000	0.000	0.000	0.000
33	B	34	GLY	0	0.015	0.013	12.172	-0.015	-0.015	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.017	0.022	10.485	0.100	0.100	0.000	0.000	0.000	0.000
35	B	36	GLN	0	0.050	0.013	12.125	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	37	GLN	0	-0.002	0.003	12.638	0.054	0.054	0.000	0.000	0.000	0.000
37	B	38	SER	0	-0.075	-0.041	8.328	0.163	0.163	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.034	0.015	9.546	0.025	0.025	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.024	0.023	11.594	-0.123	-0.123	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.916	0.945	9.396	-0.929	-0.929	0.000	0.000	0.000	0.000
41	B	42	LEU	0	-0.025	-0.010	6.616	-0.088	-0.088	0.000	0.000	0.000	0.000
42	B	43	ALA	0	0.033	0.020	9.189	-0.195	-0.195	0.000	0.000	0.000	0.000
43	B	44	GLN	0	0.002	-0.003	12.531	-0.103	-0.103	0.000	0.000	0.000	0.000
44	B	45	LYS	1	0.890	0.966	5.978	1.047	1.047	0.000	0.000	0.000	0.000
45	B	46	TYR	0	-0.054	-0.077	9.022	0.014	0.014	0.000	0.000	0.000	0.000
46	B	47	GLU	-1	-0.974	-0.987	12.793	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.904	0.950	13.004	0.070	0.070	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.891	-0.940	13.047	-0.485	-0.485	0.000	0.000	0.000	0.000
49	B	50	PRO	0	-0.028	-0.007	15.030	0.021	0.021	0.000	0.000	0.000	0.000
50	B	51	ASP	-1	-0.879	-0.944	15.752	-0.360	-0.360	0.000	0.000	0.000	0.000
51	B	52	SER	0	-0.090	-0.017	12.394	-0.035	-0.035	0.000	0.000	0.000	0.000
52	B	53	SER	0	0.014	-0.006	15.109	0.050	0.050	0.000	0.000	0.000	0.000
53	B	54	LEU	0	-0.009	-0.003	12.518	0.049	0.049	0.000	0.000	0.000	0.000
54	B	55	ALA	0	-0.017	-0.017	14.931	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	56	LEU	0	-0.023	0.001	12.304	0.001	0.001	0.000	0.000	0.000	0.000
56	B	57	ILE	0	-0.010	-0.004	15.585	0.015	0.015	0.000	0.000	0.000	0.000
57	B	58	GLU	-1	-0.841	-0.934	18.409	0.191	0.191	0.000	0.000	0.000	0.000
58	B	59	THR	0	-0.030	-0.012	20.386	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	60	SER	0	0.032	0.024	23.655	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.062	-0.049	22.056	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	62	ALA	0	-0.054	-0.014	20.290	0.033	0.033	0.000	0.000	0.000	0.000
62	B	63	TYR	0	0.004	0.001	15.430	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	64	ARG	1	1.004	0.981	16.828	-0.050	-0.050	0.000	0.000	0.000	0.000
64	B	65	LEU	0	0.007	0.006	12.418	0.015	0.015	0.000	0.000	0.000	0.000
65	B	66	VAL	0	0.007	0.011	16.386	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	67	THR	0	0.029	0.013	17.848	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.883	0.934	15.933	0.162	0.162	0.000	0.000	0.000	0.000
68	B	69	PRO	0	0.077	0.020	20.991	-0.010	-0.010	0.000	0.000	0.000	0.000
69	B	70	GLN	0	-0.011	0.008	21.789	0.009	0.009	0.000	0.000	0.000	0.000
70	B	71	PHE	0	0.006	-0.011	20.296	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.003	-0.007	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	73	GLU	-1	-0.894	-0.950	27.892	-0.067	-0.067	0.000	0.000	0.000	0.000
73	B	74	ILE	0	0.008	0.011	25.650	0.000	0.000	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.026	-0.010	23.873	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	76	LYS	1	0.984	0.994	27.990	0.055	0.055	0.000	0.000	0.000	0.000
76	B	77	GLU	-1	-0.895	-0.915	31.499	-0.079	-0.079	0.000	0.000	0.000	0.000
77	B	78	TYR	0	0.038	0.024	27.962	0.001	0.001	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.156	-0.106	30.960	0.004	0.004	0.000	0.000	0.000	0.000
79	B	80	LYS	1	0.919	0.952	32.487	0.071	0.071	0.000	0.000	0.000	0.000
80	B	81	ALA	0	0.012	0.027	33.899	0.003	0.003	0.000	0.000	0.000	0.000
81	B	82	PRO	0	0.005	-0.012	35.703	0.003	0.003	0.000	0.000	0.000	0.000
82	B	83	ILE	0	0.027	0.003	33.660	0.004	0.004	0.000	0.000	0.000	0.000
83	B	84	ASN	0	-0.005	-0.006	30.118	0.001	0.001	0.000	0.000	0.000	0.000
84	B	85	GLN	0	-0.038	-0.003	34.393	0.004	0.004	0.000	0.000	0.000	0.000
85	B	86	SER	0	-0.035	-0.003	37.141	0.006	0.006	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.016	0.000	36.199	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	88	SER	0	0.007	0.016	31.310	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	89	ARG	1	1.024	0.984	29.972	0.105	0.105	0.000	0.000	0.000	0.000
89	B	90	ALA	0	0.024	0.005	29.712	0.004	0.004	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.013	0.002	31.856	0.007	0.007	0.000	0.000	0.000	0.000
91	B	92	LEU	0	0.068	0.032	34.396	0.006	0.006	0.000	0.000	0.000	0.000
92	B	93	GLU	-1	-0.854	-0.916	31.961	-0.040	-0.040	0.000	0.000	0.000	0.000
93	B	94	THR	0	-0.013	-0.014	33.270	0.006	0.006	0.000	0.000	0.000	0.000
94	B	95	LEU	0	0.004	-0.005	35.723	0.004	0.004	0.000	0.000	0.000	0.000
95	B	96	SER	0	-0.041	-0.022	38.466	0.004	0.004	0.000	0.000	0.000	0.000
96	B	97	ILE	0	0.037	0.009	35.359	0.003	0.003	0.000	0.000	0.000	0.000
97	B	98	ILE	0	-0.046	-0.017	38.123	0.004	0.004	0.000	0.000	0.000	0.000
98	B	99	ALA	0	0.016	0.003	41.174	0.002	0.002	0.000	0.000	0.000	0.000
99	B	100	TYR	0	-0.008	0.004	43.204	0.001	0.001	0.000	0.000	0.000	0.000
100	B	101	LYS	1	0.875	0.932	40.570	0.001	0.001	0.000	0.000	0.000	0.000
101	B	102	GLN	0	0.007	0.032	43.423	0.001	0.001	0.000	0.000	0.000	0.000
102	B	103	PRO	0	-0.010	-0.014	44.177	0.000	0.000	0.000	0.000	0.000	0.000
103	B	104	ILE	0	0.026	0.027	37.999	0.002	0.002	0.000	0.000	0.000	0.000
104	B	105	THR	0	-0.002	0.007	37.176	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	ARG	1	0.944	0.979	27.735	-0.042	-0.042	0.000	0.000	0.000	0.000
106	B	107	ILE	0	-0.025	-0.021	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	108	GLU	-1	-0.837	-0.938	32.887	0.028	0.028	0.000	0.000	0.000	0.000
108	B	109	ILE	0	0.038	0.018	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.795	-0.893	28.866	0.014	0.014	0.000	0.000	0.000	0.000
110	B	111	ALA	0	-0.053	-0.026	30.421	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.036	-0.002	32.134	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.859	0.952	28.483	0.028	0.028	0.000	0.000	0.000	0.000
113	B	114	GLY	0	-0.034	0.016	28.622	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	115	VAL	0	-0.079	-0.054	25.072	0.008	0.008	0.000	0.000	0.000	0.000
115	B	116	ASN	0	0.095	0.050	24.627	0.015	0.015	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.092	-0.092	26.618	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	118	SER	0	0.001	-0.014	27.453	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	119	GLY	0	0.079	0.038	28.181	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	ALA	0	-0.042	-0.013	29.146	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	121	LEU	0	0.014	0.001	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	122	ALA	0	0.011	0.011	31.512	0.002	0.002	0.000	0.000	0.000	0.000
122	B	123	LYS	1	0.926	0.970	32.532	0.058	0.058	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.012	-0.005	34.922	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	125	GLN	0	0.036	0.032	37.143	0.001	0.001	0.000	0.000	0.000	0.000
125	B	126	ALA	0	-0.049	-0.020	36.691	0.001	0.001	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.078	-0.046	37.651	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	ASP	-1	-0.836	-0.918	41.166	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	129	LEU	0	-0.001	0.011	40.505	0.000	0.000	0.000	0.000	0.000	0.000
129	B	130	ILE	0	-0.019	-0.024	37.661	0.002	0.002	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.955	0.975	42.056	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	132	GLU	-1	-0.975	-0.993	38.565	0.023	0.023	0.000	0.000	0.000	0.000
132	B	133	ASP	-1	-0.951	-0.987	42.443	0.012	0.012	0.000	0.000	0.000	0.000
133	B	134	GLY	0	0.044	0.041	44.930	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	LYS	1	0.865	0.910	40.200	-0.037	-0.037	0.000	0.000	0.000	0.000
135	B	136	LYS	1	0.946	1.000	40.597	-0.031	-0.031	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.794	-0.891	42.536	0.042	0.042	0.000	0.000	0.000	0.000
137	B	138	VAL	0	-0.019	-0.015	39.702	0.001	0.001	0.000	0.000	0.000	0.000
138	B	139	LEU	0	0.004	-0.005	36.865	0.001	0.001	0.000	0.000	0.000	0.000
139	B	140	GLY	0	-0.009	-0.011	36.964	0.002	0.002	0.000	0.000	0.000	0.000
140	B	141	ARG	1	0.784	0.898	37.863	-0.044	-0.044	0.000	0.000	0.000	0.000
141	B	142	PRO	0	0.006	0.016	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	143	ASN	0	0.063	0.008	37.491	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	144	LEU	0	-0.026	-0.005	38.847	0.001	0.001	0.000	0.000	0.000	0.000
144	B	145	TYR	0	-0.035	-0.023	36.195	0.001	0.001	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.001	-0.005	41.127	0.000	0.000	0.000	0.000	0.000	0.000
146	B	147	THR	0	0.007	0.024	43.669	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	148	THR	0	-0.073	-0.056	44.685	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.881	-0.941	47.342	-0.005	-0.005	0.000	0.000	0.000	0.000
149	B	150	TYR	0	0.000	0.003	44.844	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	151	PHE	0	-0.021	-0.020	44.447	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	152	LEU	0	0.001	0.004	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.854	-0.927	50.405	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.094	-0.035	42.316	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	155	MET	0	-0.087	-0.042	44.823	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	156	GLY	0	-0.062	-0.019	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	157	ILE	0	-0.065	-0.035	50.790	0.000	0.000	0.000	0.000	0.000	0.000
157	B	158	ASN	0	-0.042	-0.023	53.545	0.001	0.001	0.000	0.000	0.000	0.000
158	B	159	HIS	0	0.038	0.018	54.432	0.001	0.001	0.000	0.000	0.000	0.000
159	B	160	LEU	0	0.000	0.000	48.482	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.953	-0.983	51.473	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	162	GLU	-1	-0.927	-0.967	53.733	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.057	-0.018	47.153	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	164	PRO	0	-0.037	-0.022	48.556	0.001	0.001	0.000	0.000	0.000	0.000
164	B	165	VAL	0	0.025	0.011	49.110	0.001	0.001	0.000	0.000	0.000	0.000
165	B	166	ILE	0	-0.034	-0.027	44.859	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	167	ASP	-1	-0.960	-0.979	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	168	GLU	-1	-1.003	-0.984	43.743	-0.017	-0.017	0.000	0.000	0.000	0.000

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