FMO DATABASE

FMODB ID: Q175Y

Calculation Name: 4I98-C-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	168
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1481618.280563
FMO2-HF: Nuclear repulsion	1418676.693661
FMO2-HF: Total energy	-62941.586903
FMO2-MP2: Total energy	-63130.07385

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:1:ACE )

Summations of interaction energy for fragment #1(C:1:ACE )

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.
2.106	3.285	-0.006	-0.533	-0.639	0

Interaction energy analysis for fragmet #1(C:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.014

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].
3	C	3	THR	0	0.029	0.011	3.847	0.698	1.672	-0.007	-0.496	-0.471
4	C	4	LEU	0	0.022	0.005	7.275	0.271	0.271	0.000	0.000	0.000
5	C	5	ALA	0	0.030	0.009	4.056	0.079	0.173	0.001	-0.026	-0.069
6	C	6	LYS	1	0.942	0.981	4.633	0.408	0.519	0.000	-0.011	-0.099
7	C	7	ILE	0	0.018	0.012	7.499	0.116	0.116	0.000	0.000	0.000
8	C	8	GLU	-1	-0.864	-0.902	9.434	-0.164	-0.164	0.000	0.000	0.000
9	C	9	ALA	0	0.002	0.008	8.459	0.067	0.067	0.000	0.000	0.000
10	C	10	LEU	0	0.007	-0.003	10.461	0.028	0.028	0.000	0.000	0.000
11	C	11	LEU	0	0.007	-0.015	13.233	0.007	0.007	0.000	0.000	0.000
12	C	12	PHE	0	-0.057	-0.017	13.402	0.010	0.010	0.000	0.000	0.000
13	C	13	VAL	0	-0.059	-0.032	14.103	0.013	0.013	0.000	0.000	0.000
14	C	14	ALA	0	-0.037	-0.007	16.623	0.002	0.002	0.000	0.000	0.000
15	C	15	GLY	0	0.040	0.027	18.475	0.002	0.002	0.000	0.000	0.000
16	C	16	GLU	-1	-0.980	-0.993	20.302	-0.014	-0.014	0.000	0.000	0.000
17	C	17	ASP	-1	-0.817	-0.908	22.836	-0.007	-0.007	0.000	0.000	0.000
18	C	18	GLY	0	-0.121	-0.057	20.372	-0.006	-0.006	0.000	0.000	0.000
19	C	19	ILE	0	0.016	-0.003	16.392	0.008	0.008	0.000	0.000	0.000
20	C	20	ARG	1	0.898	0.962	20.159	0.028	0.028	0.000	0.000	0.000
21	C	21	VAL	0	0.036	0.005	18.907	0.000	0.000	0.000	0.000	0.000
22	C	22	ARG	1	0.920	0.947	18.893	0.053	0.053	0.000	0.000	0.000
23	C	23	GLN	0	0.114	0.052	19.513	-0.005	-0.005	0.000	0.000	0.000
24	C	24	LEU	0	0.020	0.016	13.919	0.004	0.004	0.000	0.000	0.000
25	C	25	ALA	0	-0.017	-0.014	14.731	-0.014	-0.014	0.000	0.000	0.000
26	C	26	GLU	-1	-0.992	-0.990	15.934	-0.022	-0.022	0.000	0.000	0.000
27	C	27	LEU	0	0.007	0.008	13.928	0.024	0.024	0.000	0.000	0.000
28	C	28	LEU	0	-0.074	-0.030	9.442	0.018	0.018	0.000	0.000	0.000
29	C	29	SER	0	-0.024	-0.013	11.705	-0.007	-0.007	0.000	0.000	0.000
30	C	30	LEU	0	-0.037	-0.013	10.826	-0.026	-0.026	0.000	0.000	0.000
31	C	31	PRO	0	0.020	0.012	15.043	0.024	0.024	0.000	0.000	0.000
32	C	32	PRO	0	0.086	0.024	17.850	-0.025	-0.025	0.000	0.000	0.000
33	C	33	THR	0	0.017	-0.003	19.780	-0.005	-0.005	0.000	0.000	0.000
34	C	34	GLY	0	-0.029	-0.016	16.395	-0.009	-0.009	0.000	0.000	0.000
35	C	35	ILE	0	0.008	0.021	14.588	-0.051	-0.051	0.000	0.000	0.000
36	C	36	GLN	0	0.050	0.028	15.855	-0.035	-0.035	0.000	0.000	0.000
37	C	37	GLN	0	0.042	0.019	16.462	-0.035	-0.035	0.000	0.000	0.000
38	C	38	SER	0	-0.069	-0.032	11.854	-0.050	-0.050	0.000	0.000	0.000
39	C	39	LEU	0	0.029	0.007	13.875	-0.029	-0.029	0.000	0.000	0.000
40	C	40	GLY	0	0.040	0.039	15.805	0.020	0.020	0.000	0.000	0.000
41	C	41	LYS	1	0.915	0.964	13.802	0.383	0.383	0.000	0.000	0.000
42	C	42	LEU	0	-0.051	-0.033	11.415	-0.023	-0.023	0.000	0.000	0.000
43	C	43	ALA	0	0.043	0.018	14.040	0.020	0.020	0.000	0.000	0.000
44	C	44	GLN	0	0.054	0.038	17.221	-0.003	-0.003	0.000	0.000	0.000
45	C	45	LYS	1	0.880	0.936	9.441	0.492	0.492	0.000	0.000	0.000
46	C	46	TYR	0	-0.056	-0.073	12.463	0.021	0.021	0.000	0.000	0.000
47	C	47	GLU	-1	-0.926	-0.953	17.117	-0.135	-0.135	0.000	0.000	0.000
48	C	48	LYS	1	0.859	0.944	16.834	0.246	0.246	0.000	0.000	0.000
49	C	49	ASP	-1	-0.895	-0.954	16.059	-0.152	-0.152	0.000	0.000	0.000
50	C	50	PRO	0	-0.034	-0.022	18.856	0.009	0.009	0.000	0.000	0.000
51	C	51	ASP	-1	-0.908	-0.940	18.978	-0.063	-0.063	0.000	0.000	0.000
52	C	52	SER	0	-0.070	-0.017	16.267	0.005	0.005	0.000	0.000	0.000
53	C	53	SER	0	0.003	-0.017	18.771	0.000	0.000	0.000	0.000	0.000
54	C	54	LEU	0	-0.010	0.011	15.517	0.007	0.007	0.000	0.000	0.000
55	C	55	ALA	0	0.015	-0.008	19.210	-0.013	-0.013	0.000	0.000	0.000
56	C	56	LEU	0	-0.042	-0.013	15.605	0.003	0.003	0.000	0.000	0.000
57	C	57	ILE	0	0.016	0.013	19.534	0.003	0.003	0.000	0.000	0.000
58	C	58	GLU	-1	-0.946	-0.987	22.288	-0.097	-0.097	0.000	0.000	0.000
59	C	59	THR	0	0.021	0.050	24.307	0.003	0.003	0.000	0.000	0.000
60	C	60	SER	0	0.002	-0.042	26.535	0.002	0.002	0.000	0.000	0.000
61	C	61	GLY	0	0.002	0.030	26.703	0.004	0.004	0.000	0.000	0.000
62	C	62	ALA	0	-0.097	-0.058	22.912	0.000	0.000	0.000	0.000	0.000
63	C	63	TYR	0	0.009	-0.008	19.016	-0.012	-0.012	0.000	0.000	0.000
64	C	64	ARG	1	0.895	0.941	19.925	0.049	0.049	0.000	0.000	0.000
65	C	65	LEU	0	-0.013	-0.001	15.392	-0.013	-0.013	0.000	0.000	0.000
66	C	66	VAL	0	0.022	0.013	18.671	0.019	0.019	0.000	0.000	0.000
67	C	67	THR	0	0.008	-0.004	20.509	-0.008	-0.008	0.000	0.000	0.000
68	C	68	LYS	1	0.800	0.892	20.327	0.127	0.127	0.000	0.000	0.000
69	C	69	PRO	0	0.046	0.001	24.233	0.007	0.007	0.000	0.000	0.000
70	C	70	GLN	0	0.081	0.047	25.505	0.006	0.006	0.000	0.000	0.000
71	C	71	PHE	0	-0.029	-0.018	23.877	0.006	0.006	0.000	0.000	0.000
72	C	72	ALA	0	0.035	0.026	28.068	0.005	0.005	0.000	0.000	0.000
73	C	73	GLU	-1	-0.919	-0.971	30.372	-0.022	-0.022	0.000	0.000	0.000
74	C	74	ILE	0	-0.023	0.001	29.089	0.003	0.003	0.000	0.000	0.000
75	C	75	LEU	0	0.029	-0.005	25.671	0.004	0.004	0.000	0.000	0.000
76	C	76	LYS	1	0.871	0.973	29.971	0.022	0.022	0.000	0.000	0.000
77	C	77	GLU	-1	-0.937	-0.979	33.243	-0.010	-0.010	0.000	0.000	0.000
78	C	78	TYR	0	-0.061	-0.040	27.270	0.003	0.003	0.000	0.000	0.000
79	C	79	SER	0	-0.013	-0.004	28.714	0.003	0.003	0.000	0.000	0.000
80	C	80	LYS	1	0.887	0.948	31.047	0.010	0.010	0.000	0.000	0.000
81	C	81	ALA	0	0.080	0.056	30.050	0.002	0.002	0.000	0.000	0.000
82	C	82	PRO	0	0.006	-0.020	32.077	-0.003	-0.003	0.000	0.000	0.000
83	C	83	ILE	0	0.033	0.025	29.105	0.000	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.020	-0.014	29.297	0.000	0.000	0.000	0.000	0.000
85	C	85	GLN	0	-0.033	0.005	33.384	-0.001	-0.001	0.000	0.000	0.000
86	C	86	SER	0	0.022	0.013	36.936	-0.001	-0.001	0.000	0.000	0.000
87	C	87	LEU	0	0.035	0.009	39.487	0.003	0.003	0.000	0.000	0.000
88	C	88	SER	0	-0.030	-0.024	42.234	0.000	0.000	0.000	0.000	0.000
89	C	89	ARG	1	0.995	0.979	46.060	0.014	0.014	0.000	0.000	0.000
90	C	90	ALA	0	-0.013	0.000	48.064	0.000	0.000	0.000	0.000	0.000
91	C	91	ALA	0	0.024	0.019	44.358	0.000	0.000	0.000	0.000	0.000
92	C	92	LEU	0	0.070	0.029	41.893	0.000	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.822	-0.900	44.978	-0.017	-0.017	0.000	0.000	0.000
94	C	94	THR	0	-0.079	-0.049	47.349	0.000	0.000	0.000	0.000	0.000
95	C	95	LEU	0	0.007	-0.009	40.039	0.000	0.000	0.000	0.000	0.000
96	C	96	SER	0	-0.004	0.000	44.447	-0.001	-0.001	0.000	0.000	0.000
97	C	97	ILE	0	-0.012	-0.011	45.458	-0.001	-0.001	0.000	0.000	0.000
98	C	98	ILE	0	-0.048	-0.019	44.161	0.000	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.008	-0.012	42.073	0.000	0.000	0.000	0.000	0.000
100	C	100	TYR	0	-0.006	0.017	43.349	-0.001	-0.001	0.000	0.000	0.000
101	C	101	LYS	1	0.818	0.915	45.917	0.016	0.016	0.000	0.000	0.000
102	C	102	GLN	0	0.032	0.054	41.301	0.002	0.002	0.000	0.000	0.000
103	C	103	PRO	0	0.010	0.003	46.518	-0.001	-0.001	0.000	0.000	0.000
104	C	104	ILE	0	0.008	0.009	47.478	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	-0.004	-0.004	49.864	0.001	0.001	0.000	0.000	0.000
106	C	106	ARG	1	0.968	0.975	52.383	0.006	0.006	0.000	0.000	0.000
107	C	107	ILE	0	-0.015	-0.015	53.197	0.000	0.000	0.000	0.000	0.000
108	C	108	GLU	-1	-0.869	-0.929	54.075	-0.011	-0.011	0.000	0.000	0.000
109	C	109	ILE	0	0.038	0.026	49.427	0.000	0.000	0.000	0.000	0.000
110	C	110	ASP	-1	-0.777	-0.895	53.461	-0.008	-0.008	0.000	0.000	0.000
111	C	111	ALA	0	-0.041	-0.009	56.205	0.000	0.000	0.000	0.000	0.000
112	C	112	ILE	0	-0.026	-0.018	53.410	0.000	0.000	0.000	0.000	0.000
113	C	113	ARG	1	0.872	0.923	51.749	0.010	0.010	0.000	0.000	0.000
114	C	114	GLY	0	-0.006	0.018	55.325	0.000	0.000	0.000	0.000	0.000
115	C	115	VAL	0	-0.031	-0.019	55.877	0.001	0.001	0.000	0.000	0.000
116	C	116	ASN	0	0.034	0.017	56.341	0.000	0.000	0.000	0.000	0.000
117	C	117	SER	0	0.020	-0.012	51.368	0.000	0.000	0.000	0.000	0.000
118	C	118	SER	0	-0.087	-0.043	51.232	0.000	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.020	0.012	50.876	0.000	0.000	0.000	0.000	0.000
120	C	120	ALA	0	-0.016	-0.006	47.840	0.000	0.000	0.000	0.000	0.000
121	C	121	LEU	0	0.033	0.009	46.442	0.000	0.000	0.000	0.000	0.000
122	C	122	ALA	0	0.023	0.026	45.864	0.000	0.000	0.000	0.000	0.000
123	C	123	LYS	1	0.958	0.986	42.959	0.009	0.009	0.000	0.000	0.000
124	C	124	LEU	0	0.003	-0.017	42.046	0.000	0.000	0.000	0.000	0.000
125	C	125	GLN	0	0.023	0.017	40.928	-0.001	-0.001	0.000	0.000	0.000
126	C	126	ALA	0	-0.066	-0.026	40.860	0.001	0.001	0.000	0.000	0.000
127	C	127	PHE	0	-0.072	-0.046	37.103	0.001	0.001	0.000	0.000	0.000
128	C	128	ASP	-1	-0.811	-0.899	34.140	-0.011	-0.011	0.000	0.000	0.000
129	C	129	LEU	0	-0.009	0.069	36.259	-0.002	-0.002	0.000	0.000	0.000
130	C	130	ILE	0	-0.050	-0.022	38.229	-0.002	-0.002	0.000	0.000	0.000
131	C	131	LYS	1	0.988	0.989	37.348	0.015	0.015	0.000	0.000	0.000
132	C	132	GLU	-1	-0.941	-0.993	41.941	-0.005	-0.005	0.000	0.000	0.000
133	C	133	ASP	-1	-0.922	-0.948	42.438	-0.010	-0.010	0.000	0.000	0.000
134	C	134	GLY	0	0.006	0.008	44.748	0.001	0.001	0.000	0.000	0.000
135	C	135	LYS	1	0.895	0.953	47.875	0.005	0.005	0.000	0.000	0.000
136	C	136	LYS	1	0.992	0.985	51.386	0.009	0.009	0.000	0.000	0.000
137	C	137	GLU	-1	-0.967	-0.972	54.738	-0.007	-0.007	0.000	0.000	0.000
138	C	138	VAL	0	0.050	0.031	57.981	0.000	0.000	0.000	0.000	0.000
139	C	139	LEU	0	0.037	0.024	60.629	0.000	0.000	0.000	0.000	0.000
140	C	140	GLY	0	-0.049	-0.048	60.640	0.000	0.000	0.000	0.000	0.000
141	C	141	ARG	1	0.821	0.921	55.468	0.004	0.004	0.000	0.000	0.000
142	C	142	PRO	0	0.031	0.002	55.432	0.000	0.000	0.000	0.000	0.000
143	C	143	ASN	0	0.065	0.017	48.848	0.000	0.000	0.000	0.000	0.000
144	C	144	LEU	0	-0.050	-0.007	48.491	0.000	0.000	0.000	0.000	0.000
145	C	145	TYR	0	-0.049	-0.028	45.706	0.001	0.001	0.000	0.000	0.000
146	C	146	VAL	0	0.033	-0.006	41.547	-0.001	-0.001	0.000	0.000	0.000
147	C	147	THR	0	0.001	-0.004	38.242	0.000	0.000	0.000	0.000	0.000
148	C	148	THR	0	-0.133	-0.106	35.457	-0.001	-0.001	0.000	0.000	0.000
149	C	149	ASP	-1	-0.862	-0.941	31.116	-0.026	-0.026	0.000	0.000	0.000
150	C	150	TYR	0	0.046	0.016	30.746	-0.003	-0.003	0.000	0.000	0.000
151	C	151	PHE	0	-0.012	-0.014	32.827	-0.002	-0.002	0.000	0.000	0.000
152	C	152	LEU	0	-0.027	0.000	31.836	-0.002	-0.002	0.000	0.000	0.000
153	C	153	ASP	-1	-0.823	-0.938	28.184	-0.042	-0.042	0.000	0.000	0.000
154	C	154	TYR	0	-0.065	-0.016	30.493	-0.002	-0.002	0.000	0.000	0.000
155	C	155	MET	0	-0.074	-0.038	33.140	0.001	0.001	0.000	0.000	0.000
156	C	156	GLY	0	-0.033	-0.008	30.171	-0.002	-0.002	0.000	0.000	0.000
157	C	157	ILE	0	-0.023	0.005	31.107	-0.004	-0.004	0.000	0.000	0.000
158	C	158	ASN	0	0.010	0.006	27.549	0.003	0.003	0.000	0.000	0.000
159	C	159	HIS	0	-0.010	0.001	30.422	0.006	0.006	0.000	0.000	0.000
160	C	160	LEU	0	0.064	0.026	34.099	0.000	0.000	0.000	0.000	0.000
161	C	161	GLU	-1	-0.946	-0.988	37.496	-0.037	-0.037	0.000	0.000	0.000
162	C	162	GLU	-1	-0.937	-0.975	32.476	-0.059	-0.059	0.000	0.000	0.000
163	C	163	LEU	0	-0.038	-0.003	37.089	0.000	0.000	0.000	0.000	0.000
164	C	164	PRO	0	-0.005	-0.007	39.523	0.000	0.000	0.000	0.000	0.000
165	C	165	VAL	0	0.021	0.001	41.928	0.001	0.001	0.000	0.000	0.000
166	C	166	ILE	0	-0.054	-0.020	45.158	0.000	0.000	0.000	0.000	0.000
167	C	167	ASP	-1	-0.880	-0.930	47.057	-0.030	-0.030	0.000	0.000	0.000
168	C	168	NME	0	-0.081	-0.043	50.191	0.001	0.001	0.000	0.000	0.000

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