FMO DATABASE

FMODB ID: 82L9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1475457.624274
FMO2-HF: Nuclear repulsion	1412685.444091
FMO2-HF: Total energy	-62772.180183
FMO2-MP2: Total energy	-62959.977339

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.
-14.245	-10.051	7.31	-4.37	-7.132	0.019

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 : 0.035 / q_NPA : 0.003

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	0.011	0.009	2.276	-7.272	-4.395	3.608	-2.530	-3.954	0.025
4	C	5	ALA	0	0.031	0.007	2.124	-4.585	-3.843	3.683	-1.811	-2.614	-0.005
5	C	6	LYS	1	0.955	0.985	3.489	-2.202	-1.627	0.019	-0.029	-0.564	-0.001
6	C	7	ILE	0	0.018	0.009	5.585	0.112	0.112	0.000	0.000	0.000	0.000
7	C	8	GLU	-1	-0.788	-0.857	6.705	-0.863	-0.863	0.000	0.000	0.000	0.000
8	C	9	ALA	0	0.002	0.008	7.525	0.007	0.007	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.007	-0.001	9.292	0.057	0.057	0.000	0.000	0.000	0.000
10	C	11	LEU	0	0.014	-0.012	11.381	0.006	0.006	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.065	-0.020	12.153	-0.017	-0.017	0.000	0.000	0.000	0.000
12	C	13	VAL	0	-0.043	-0.024	13.294	0.006	0.006	0.000	0.000	0.000	0.000
13	C	14	ALA	0	-0.036	-0.008	15.613	0.008	0.008	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.044	0.030	16.722	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	16	GLU	-1	-0.969	-0.987	18.446	0.001	0.001	0.000	0.000	0.000	0.000
16	C	17	ASP	-1	-0.843	-0.913	21.224	0.040	0.040	0.000	0.000	0.000	0.000
17	C	18	GLY	0	-0.091	-0.038	17.915	0.019	0.019	0.000	0.000	0.000	0.000
18	C	19	ILE	0	-0.028	-0.016	14.225	0.013	0.013	0.000	0.000	0.000	0.000
19	C	20	ARG	1	0.899	0.959	17.696	-0.118	-0.118	0.000	0.000	0.000	0.000
20	C	21	VAL	0	0.042	0.006	15.222	0.027	0.027	0.000	0.000	0.000	0.000
21	C	22	ARG	1	0.841	0.907	16.170	-0.210	-0.210	0.000	0.000	0.000	0.000
22	C	23	GLN	0	0.097	0.044	17.702	0.016	0.016	0.000	0.000	0.000	0.000
23	C	24	LEU	0	0.019	0.011	11.940	0.022	0.022	0.000	0.000	0.000	0.000
24	C	25	ALA	0	0.000	-0.008	12.730	0.084	0.084	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-0.932	-0.956	14.357	0.316	0.316	0.000	0.000	0.000	0.000
26	C	27	LEU	0	0.010	0.012	12.787	-0.035	-0.035	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.069	-0.031	7.634	0.056	0.056	0.000	0.000	0.000	0.000
28	C	29	SER	0	-0.035	-0.016	10.559	0.104	0.104	0.000	0.000	0.000	0.000
29	C	30	LEU	0	-0.018	-0.005	8.312	0.057	0.057	0.000	0.000	0.000	0.000
30	C	31	PRO	0	0.026	0.011	12.656	-0.085	-0.085	0.000	0.000	0.000	0.000
31	C	32	PRO	0	0.081	0.026	14.638	0.062	0.062	0.000	0.000	0.000	0.000
32	C	33	THR	0	0.017	0.003	15.884	-0.010	-0.010	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.035	-0.021	12.598	-0.009	-0.009	0.000	0.000	0.000	0.000
34	C	35	ILE	0	0.008	0.019	10.597	0.172	0.172	0.000	0.000	0.000	0.000
35	C	36	GLN	0	0.063	0.033	11.164	0.091	0.091	0.000	0.000	0.000	0.000
36	C	37	GLN	0	0.028	0.017	11.211	0.015	0.015	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.064	-0.027	6.761	0.192	0.192	0.000	0.000	0.000	0.000
38	C	39	LEU	0	0.020	0.008	8.455	-0.017	-0.017	0.000	0.000	0.000	0.000
39	C	40	GLY	0	0.052	0.038	10.736	-0.128	-0.128	0.000	0.000	0.000	0.000
40	C	41	LYS	1	0.896	0.940	7.766	-0.832	-0.832	0.000	0.000	0.000	0.000
41	C	42	LEU	0	-0.040	-0.021	6.920	-0.155	-0.155	0.000	0.000	0.000	0.000
42	C	43	ALA	0	0.032	0.016	8.824	-0.189	-0.189	0.000	0.000	0.000	0.000
43	C	44	GLN	0	0.031	0.031	11.601	-0.048	-0.048	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.793	0.891	6.429	0.659	0.659	0.000	0.000	0.000	0.000
45	C	46	TYR	0	-0.058	-0.073	9.675	-0.035	-0.035	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.911	-0.947	12.834	-0.022	-0.022	0.000	0.000	0.000	0.000
47	C	48	LYS	1	0.878	0.938	11.915	0.426	0.426	0.000	0.000	0.000	0.000
48	C	49	ASP	-1	-0.895	-0.953	12.851	-0.507	-0.507	0.000	0.000	0.000	0.000
49	C	50	PRO	0	-0.025	-0.015	14.961	0.035	0.035	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.922	-0.951	16.765	-0.300	-0.300	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.065	-0.006	13.519	0.003	0.003	0.000	0.000	0.000	0.000
52	C	53	SER	0	0.017	-0.012	16.022	0.032	0.032	0.000	0.000	0.000	0.000
53	C	54	LEU	0	-0.019	0.008	12.888	0.029	0.029	0.000	0.000	0.000	0.000
54	C	55	ALA	0	0.027	0.000	15.738	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	56	LEU	0	-0.049	-0.017	12.020	0.010	0.010	0.000	0.000	0.000	0.000
56	C	57	ILE	0	0.008	0.008	15.624	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	58	GLU	-1	-0.866	-0.919	18.653	0.220	0.220	0.000	0.000	0.000	0.000
58	C	59	THR	0	-0.006	0.005	20.339	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	60	SER	0	0.038	-0.001	23.211	0.006	0.006	0.000	0.000	0.000	0.000
60	C	61	GLY	0	-0.009	0.005	22.916	0.004	0.004	0.000	0.000	0.000	0.000
61	C	62	ALA	0	-0.084	-0.050	19.848	0.023	0.023	0.000	0.000	0.000	0.000
62	C	63	TYR	0	-0.058	-0.061	15.426	0.021	0.021	0.000	0.000	0.000	0.000
63	C	64	ARG	1	0.863	0.908	17.016	-0.069	-0.069	0.000	0.000	0.000	0.000
64	C	65	LEU	0	-0.029	-0.005	12.866	0.007	0.007	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.029	0.011	15.744	-0.021	-0.021	0.000	0.000	0.000	0.000
66	C	67	THR	0	0.012	0.000	17.498	-0.023	-0.023	0.000	0.000	0.000	0.000
67	C	68	LYS	1	0.792	0.887	16.362	0.216	0.216	0.000	0.000	0.000	0.000
68	C	69	PRO	0	0.044	0.000	20.885	-0.009	-0.009	0.000	0.000	0.000	0.000
69	C	70	GLN	0	0.060	0.036	21.986	0.010	0.010	0.000	0.000	0.000	0.000
70	C	71	PHE	0	-0.015	-0.012	20.914	0.001	0.001	0.000	0.000	0.000	0.000
71	C	72	ALA	0	0.034	0.027	25.312	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	73	GLU	-1	-0.851	-0.932	27.552	-0.053	-0.053	0.000	0.000	0.000	0.000
73	C	74	ILE	0	-0.019	0.000	27.174	0.001	0.001	0.000	0.000	0.000	0.000
74	C	75	LEU	0	0.042	0.005	23.213	0.003	0.003	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.800	0.929	27.793	0.061	0.061	0.000	0.000	0.000	0.000
76	C	77	GLU	-1	-0.882	-0.945	30.908	-0.050	-0.050	0.000	0.000	0.000	0.000
77	C	78	TYR	0	-0.053	-0.033	25.661	0.003	0.003	0.000	0.000	0.000	0.000
78	C	79	SER	0	-0.023	-0.013	27.173	0.004	0.004	0.000	0.000	0.000	0.000
79	C	80	LYS	1	0.826	0.913	29.220	0.054	0.054	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.077	0.055	28.107	0.004	0.004	0.000	0.000	0.000	0.000
81	C	82	PRO	0	0.022	-0.019	30.079	0.002	0.002	0.000	0.000	0.000	0.000
82	C	83	ILE	0	0.026	0.025	26.184	0.002	0.002	0.000	0.000	0.000	0.000
83	C	84	ASN	0	-0.032	-0.015	26.732	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	85	GLN	0	-0.032	0.005	30.703	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	86	SER	0	0.028	0.019	34.372	0.004	0.004	0.000	0.000	0.000	0.000
86	C	87	LEU	0	0.039	0.011	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	88	SER	0	-0.005	-0.005	39.441	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	89	ARG	1	0.910	0.924	43.237	-0.002	-0.002	0.000	0.000	0.000	0.000
89	C	90	ALA	0	0.003	0.007	45.044	0.002	0.002	0.000	0.000	0.000	0.000
90	C	91	ALA	0	0.017	0.026	41.848	0.002	0.002	0.000	0.000	0.000	0.000
91	C	92	LEU	0	0.081	0.036	38.569	0.002	0.002	0.000	0.000	0.000	0.000
92	C	93	GLU	-1	-0.779	-0.864	41.913	0.009	0.009	0.000	0.000	0.000	0.000
93	C	94	THR	0	-0.081	-0.071	44.705	0.002	0.002	0.000	0.000	0.000	0.000
94	C	95	LEU	0	0.010	0.002	37.140	0.002	0.002	0.000	0.000	0.000	0.000
95	C	96	SER	0	-0.008	0.002	41.068	0.003	0.003	0.000	0.000	0.000	0.000
96	C	97	ILE	0	-0.013	-0.012	42.073	0.002	0.002	0.000	0.000	0.000	0.000
97	C	98	ILE	0	-0.042	-0.022	41.215	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	ALA	0	0.029	0.003	38.464	0.003	0.003	0.000	0.000	0.000	0.000
99	C	100	TYR	0	-0.012	0.004	39.236	0.002	0.002	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.787	0.903	42.239	-0.027	-0.027	0.000	0.000	0.000	0.000
101	C	102	GLN	0	0.005	0.032	37.880	0.001	0.001	0.000	0.000	0.000	0.000
102	C	103	PRO	0	0.004	0.005	43.314	0.002	0.002	0.000	0.000	0.000	0.000
103	C	104	ILE	0	-0.020	-0.008	44.463	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	105	THR	0	-0.016	-0.023	47.202	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	106	ARG	1	0.902	0.934	49.761	-0.014	-0.014	0.000	0.000	0.000	0.000
106	C	107	ILE	0	-0.001	-0.011	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	108	GLU	-1	-0.796	-0.883	51.126	0.026	0.026	0.000	0.000	0.000	0.000
108	C	109	ILE	0	0.038	0.025	46.761	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	110	ASP	-1	-0.753	-0.863	50.532	0.012	0.012	0.000	0.000	0.000	0.000
110	C	111	ALA	0	-0.039	-0.009	53.349	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	112	ILE	0	-0.023	-0.017	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	113	ARG	1	0.865	0.919	48.546	-0.010	-0.010	0.000	0.000	0.000	0.000
113	C	114	GLY	0	-0.004	0.020	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	115	VAL	0	-0.030	-0.023	53.049	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	116	ASN	0	0.061	0.060	53.789	0.002	0.002	0.000	0.000	0.000	0.000
116	C	117	SER	0	0.033	-0.013	48.706	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	118	SER	0	-0.080	-0.060	48.721	0.001	0.001	0.000	0.000	0.000	0.000
118	C	119	GLY	0	0.009	0.007	48.609	0.000	0.000	0.000	0.000	0.000	0.000
119	C	120	ALA	0	-0.022	-0.009	45.228	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	121	LEU	0	0.030	0.007	43.998	0.000	0.000	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.031	0.028	43.577	0.001	0.001	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.935	0.969	40.769	0.003	0.003	0.000	0.000	0.000	0.000
123	C	124	LEU	0	0.002	-0.015	39.486	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.016	0.008	38.581	0.004	0.004	0.000	0.000	0.000	0.000
125	C	126	ALA	0	-0.069	-0.026	38.869	0.001	0.001	0.000	0.000	0.000	0.000
126	C	127	PHE	0	-0.068	-0.043	35.057	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	128	ASP	-1	-0.832	-0.906	32.365	0.035	0.035	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.009	0.041	33.574	0.004	0.004	0.000	0.000	0.000	0.000
129	C	130	ILE	0	-0.049	-0.023	35.698	0.004	0.004	0.000	0.000	0.000	0.000
130	C	131	LYS	1	0.941	0.960	36.106	-0.053	-0.053	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.825	-0.907	39.680	0.026	0.026	0.000	0.000	0.000	0.000
132	C	133	ASP	-1	-0.915	-0.940	39.509	0.052	0.052	0.000	0.000	0.000	0.000
133	C	134	GLY	0	0.045	0.027	42.529	0.000	0.000	0.000	0.000	0.000	0.000
134	C	135	LYS	1	0.856	0.911	45.588	-0.030	-0.030	0.000	0.000	0.000	0.000
135	C	136	LYS	1	0.972	0.987	49.175	-0.028	-0.028	0.000	0.000	0.000	0.000
136	C	137	GLU	-1	-0.943	-0.960	52.382	0.031	0.031	0.000	0.000	0.000	0.000
137	C	138	VAL	0	0.027	0.015	55.626	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	139	LEU	0	0.039	0.026	58.266	0.000	0.000	0.000	0.000	0.000	0.000
139	C	140	GLY	0	-0.045	-0.043	58.424	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.855	0.931	53.648	-0.028	-0.028	0.000	0.000	0.000	0.000
141	C	142	PRO	0	0.013	0.006	52.831	0.000	0.000	0.000	0.000	0.000	0.000
142	C	143	ASN	0	0.027	0.012	46.923	0.003	0.003	0.000	0.000	0.000	0.000
143	C	144	LEU	0	-0.040	-0.013	45.906	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	145	TYR	0	-0.076	-0.061	43.087	0.000	0.000	0.000	0.000	0.000	0.000
145	C	146	VAL	0	-0.004	-0.027	38.783	0.000	0.000	0.000	0.000	0.000	0.000
146	C	147	THR	0	0.001	0.007	35.803	-0.004	-0.004	0.000	0.000	0.000	0.000
147	C	148	THR	0	-0.076	-0.062	33.232	0.006	0.006	0.000	0.000	0.000	0.000
148	C	149	ASP	-1	-0.850	-0.937	28.498	0.084	0.084	0.000	0.000	0.000	0.000
149	C	150	TYR	0	0.031	0.007	28.068	0.000	0.000	0.000	0.000	0.000	0.000
150	C	151	PHE	0	-0.007	-0.011	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.014	0.002	28.605	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.776	-0.891	25.135	0.042	0.042	0.000	0.000	0.000	0.000
153	C	154	TYR	0	-0.091	-0.033	27.431	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	155	MET	0	-0.082	-0.038	30.114	-0.008	-0.008	0.000	0.000	0.000	0.000
155	C	156	GLY	0	-0.035	-0.006	26.550	0.000	0.000	0.000	0.000	0.000	0.000
156	C	157	ILE	0	-0.035	0.001	27.039	0.004	0.004	0.000	0.000	0.000	0.000
157	C	158	ASN	0	-0.024	-0.023	23.366	0.006	0.006	0.000	0.000	0.000	0.000
158	C	159	HIS	0	-0.017	-0.007	26.045	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	160	LEU	0	0.046	0.019	30.064	-0.006	-0.006	0.000	0.000	0.000	0.000
160	C	161	GLU	-1	-0.928	-0.980	33.458	0.075	0.075	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.883	-0.939	28.172	0.090	0.090	0.000	0.000	0.000	0.000
162	C	163	LEU	0	-0.027	0.003	32.616	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	164	PRO	0	0.008	-0.002	35.224	0.000	0.000	0.000	0.000	0.000	0.000
164	C	165	VAL	0	0.017	0.012	37.455	0.001	0.001	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.053	-0.021	40.563	-0.003	-0.003	0.000	0.000	0.000	0.000
166	C	167	ASP	-1	-0.957	-0.971	42.597	0.024	0.024	0.000	0.000	0.000	0.000

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