FMO DATABASE

FMODB ID: Q838Y

Calculation Name: 1IQV-A-Xray308

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1IQV

Chain ID: A

ChEMBL ID:
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UniProt ID: O59230

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1713750.194786
FMO2-HF: Nuclear repulsion	1647783.628946
FMO2-HF: Total energy	-65966.565839
FMO2-MP2: Total energy	-66160.260305

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:17:ACE )

Summations of interaction energy for fragment #1(A:17: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.
9.126	-12.876	38.934	-12.614	-4.318	0

Interaction energy analysis for fragmet #1(A:17:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.126

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	19	LYS	1	0.955	1.004	3.737	1.314	1.835	0.005	-0.014	-0.512	-0.002
4	A	20	VAL	0	0.063	0.022	5.958	0.284	0.284	0.000	0.000	0.000	0.000
5	A	21	MET	0	-0.060	-0.023	8.481	0.059	0.059	0.000	0.000	0.000	0.000
6	A	22	GLY	0	0.016	0.010	7.767	0.024	0.024	0.000	0.000	0.000	0.000
7	A	23	ARG	1	0.785	0.879	8.727	0.081	0.081	0.000	0.000	0.000	0.000
8	A	24	TRP	0	-0.023	-0.024	11.065	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	25	SER	0	0.063	0.039	9.795	-0.153	-0.153	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.033	-0.059	10.396	0.070	0.070	0.000	0.000	0.000	0.000
11	A	27	GLU	-1	-0.913	-0.937	11.591	-0.549	-0.549	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.867	-0.911	13.091	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.139	-0.064	15.128	0.054	0.054	0.000	0.000	0.000	0.000
14	A	30	GLU	-1	-0.864	-0.951	17.136	-0.185	-0.185	0.000	0.000	0.000	0.000
15	A	31	VAL	0	-0.042	-0.009	18.582	0.015	0.015	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.849	0.916	21.297	0.155	0.155	0.000	0.000	0.000	0.000
17	A	33	ASP	-1	-0.781	-0.828	24.732	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	34	PRO	0	0.026	-0.010	24.790	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	35	SER	0	-0.053	-0.061	25.621	0.000	0.000	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.023	-0.032	22.606	0.004	0.004	0.000	0.000	0.000	0.000
21	A	37	LYS	1	0.950	0.982	19.611	0.200	0.200	0.000	0.000	0.000	0.000
22	A	38	PRO	0	-0.013	-0.007	19.373	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	39	TYR	0	-0.017	-0.016	19.111	0.000	0.000	0.000	0.000	0.000	0.000
24	A	40	ILE	0	-0.042	-0.014	16.199	0.015	0.015	0.000	0.000	0.000	0.000
25	A	41	ASN	0	-0.002	-0.008	10.401	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	42	LEU	0	-0.037	-0.021	11.765	0.026	0.026	0.000	0.000	0.000	0.000
27	A	43	GLU	-1	-0.806	-0.882	8.943	-0.845	-0.845	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.053	-0.021	4.033	-1.163	-0.440	0.003	-0.458	-0.268	-0.002
29	A	45	ARG	1	0.867	1.040	1.833	10.280	-12.966	38.926	-12.142	-3.538	0.004
30	A	46	NME	0	0.050	0.032	5.035	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	63	ACE	0	0.054	0.023	13.215	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	64	VAL	0	-0.042	-0.033	13.821	0.049	0.049	0.000	0.000	0.000	0.000
33	A	65	HIS	0	0.082	0.066	8.799	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	66	ILE	0	0.053	0.014	12.888	0.060	0.060	0.000	0.000	0.000	0.000
35	A	67	VAL	0	0.048	0.033	12.059	0.032	0.032	0.000	0.000	0.000	0.000
36	A	68	GLU	-1	-0.905	-0.958	9.750	0.202	0.202	0.000	0.000	0.000	0.000
37	A	69	ARG	1	0.864	0.934	13.675	0.056	0.056	0.000	0.000	0.000	0.000
38	A	70	LEU	0	0.040	0.023	16.983	0.013	0.013	0.000	0.000	0.000	0.000
39	A	71	ILE	0	0.025	0.008	13.421	0.015	0.015	0.000	0.000	0.000	0.000
40	A	72	ASN	0	-0.020	-0.016	16.236	0.023	0.023	0.000	0.000	0.000	0.000
41	A	73	LYS	1	0.770	0.870	19.220	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	74	VAL	0	0.017	0.011	20.534	0.000	0.000	0.000	0.000	0.000	0.000
43	A	75	MET	0	-0.059	-0.030	18.026	0.005	0.005	0.000	0.000	0.000	0.000
44	A	76	ARG	1	0.846	0.930	22.175	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	77	SER	0	-0.017	0.008	25.205	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	78	GLY	0	0.019	-0.002	26.541	0.000	0.000	0.000	0.000	0.000	0.000
47	A	79	GLY	0	0.024	0.015	26.460	0.003	0.003	0.000	0.000	0.000	0.000
48	A	80	SER	0	-0.079	-0.041	28.032	0.002	0.002	0.000	0.000	0.000	0.000
49	A	81	NME	0	0.036	0.033	29.669	0.003	0.003	0.000	0.000	0.000	0.000
50	A	97	ACE	0	0.055	0.022	22.083	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	98	SER	0	0.019	-0.005	19.666	0.003	0.003	0.000	0.000	0.000	0.000
52	A	99	LYS	1	1.020	0.997	21.360	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	100	LYS	1	1.015	1.004	13.647	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	101	VAL	0	0.053	0.029	16.443	0.000	0.000	0.000	0.000	0.000	0.000
55	A	102	ARG	1	0.984	1.000	17.675	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	103	ALA	0	0.031	0.017	18.766	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	104	TYR	0	-0.012	-0.007	10.743	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	105	GLU	-1	-0.862	-0.956	16.191	0.103	0.103	0.000	0.000	0.000	0.000
59	A	106	VAL	0	-0.044	-0.004	18.175	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	107	VAL	0	0.009	0.000	16.107	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	108	LYS	1	0.931	0.971	13.083	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	109	GLU	-1	-0.899	-0.961	16.667	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	110	ALA	0	0.025	0.012	20.200	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	111	PHE	0	0.006	-0.009	14.313	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	112	LYS	1	0.925	0.968	17.666	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	113	ILE	0	-0.002	0.011	20.184	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	114	ILE	0	0.005	-0.002	20.829	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	115	GLU	-1	-0.824	-0.884	18.597	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	116	LYS	1	0.895	0.952	22.087	0.041	0.041	0.000	0.000	0.000	0.000
70	A	117	ARG	1	0.944	0.972	25.090	0.026	0.026	0.000	0.000	0.000	0.000
71	A	118	THR	0	-0.036	-0.020	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	119	GLY	0	0.028	0.015	24.940	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	120	LYS	1	0.903	0.960	22.473	0.078	0.078	0.000	0.000	0.000	0.000
74	A	121	ASN	0	0.075	0.032	14.750	0.025	0.025	0.000	0.000	0.000	0.000
75	A	122	PRO	0	0.030	0.003	16.564	0.006	0.006	0.000	0.000	0.000	0.000
76	A	123	ILE	0	-0.006	-0.001	12.339	0.016	0.016	0.000	0.000	0.000	0.000
77	A	124	GLN	0	0.036	0.029	16.647	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	125	VAL	0	-0.013	-0.002	19.250	0.016	0.016	0.000	0.000	0.000	0.000
79	A	126	LEU	0	-0.017	-0.012	17.081	0.015	0.015	0.000	0.000	0.000	0.000
80	A	127	VAL	0	0.009	0.004	18.020	0.012	0.012	0.000	0.000	0.000	0.000
81	A	128	TRP	0	0.049	0.031	20.683	0.014	0.014	0.000	0.000	0.000	0.000
82	A	129	ALA	0	-0.020	-0.011	23.657	0.010	0.010	0.000	0.000	0.000	0.000
83	A	130	ILE	0	-0.055	-0.039	19.756	0.011	0.011	0.000	0.000	0.000	0.000
84	A	131	GLU	-1	-0.857	-0.957	23.403	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	132	ASN	0	-0.050	-0.016	25.775	0.006	0.006	0.000	0.000	0.000	0.000
86	A	133	ALA	0	-0.034	-0.030	27.073	0.007	0.007	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.025	-0.005	26.163	0.006	0.006	0.000	0.000	0.000	0.000
88	A	135	PRO	0	-0.039	-0.004	28.238	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	136	ARG	1	0.874	0.901	30.793	0.044	0.044	0.000	0.000	0.000	0.000
90	A	137	GLH	0	-0.062	-0.052	32.594	0.001	0.001	0.000	0.000	0.000	0.000
91	A	138	ASP	-1	-0.850	-0.934	33.567	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	139	THR	0	-0.048	-0.012	35.970	0.000	0.000	0.000	0.000	0.000	0.000
93	A	140	THR	0	-0.044	-0.010	38.138	0.002	0.002	0.000	0.000	0.000	0.000
94	A	141	SER	0	-0.017	-0.025	40.162	0.000	0.000	0.000	0.000	0.000	0.000
95	A	142	VAL	0	0.009	0.001	43.151	0.001	0.001	0.000	0.000	0.000	0.000
96	A	143	MET	0	-0.060	-0.021	46.065	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	144	PHE	0	0.018	0.027	48.636	0.001	0.001	0.000	0.000	0.000	0.000
98	A	145	GLY	0	0.029	0.010	51.382	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	146	GLY	0	0.021	0.004	54.498	0.001	0.001	0.000	0.000	0.000	0.000
100	A	147	ILE	0	-0.012	-0.006	52.021	0.000	0.000	0.000	0.000	0.000	0.000
101	A	148	ARG	1	0.897	0.914	45.004	0.006	0.006	0.000	0.000	0.000	0.000
102	A	149	TYR	0	0.019	0.011	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	150	HIS	0	0.018	0.037	42.819	0.001	0.001	0.000	0.000	0.000	0.000
104	A	151	VAL	0	0.070	0.040	42.912	0.000	0.000	0.000	0.000	0.000	0.000
105	A	152	ALA	0	0.055	0.039	40.401	0.000	0.000	0.000	0.000	0.000	0.000
106	A	153	VAL	0	-0.061	-0.035	36.165	0.001	0.001	0.000	0.000	0.000	0.000
107	A	154	ASP	-1	-0.904	-0.952	32.489	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	155	ILE	0	-0.064	-0.018	29.578	0.003	0.003	0.000	0.000	0.000	0.000
109	A	156	SER	0	0.063	0.025	27.261	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	157	PRO	0	0.094	0.031	24.206	0.001	0.001	0.000	0.000	0.000	0.000
111	A	158	LEU	0	0.046	0.011	20.045	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	159	ARG	1	0.942	0.982	23.398	0.018	0.018	0.000	0.000	0.000	0.000
113	A	160	ARG	1	0.886	0.951	26.125	0.065	0.065	0.000	0.000	0.000	0.000
114	A	161	LEU	0	0.026	0.013	19.876	0.002	0.002	0.000	0.000	0.000	0.000
115	A	162	ASP	-1	-0.843	-0.898	23.219	0.007	0.007	0.000	0.000	0.000	0.000
116	A	163	VAL	0	-0.001	-0.003	24.097	0.007	0.007	0.000	0.000	0.000	0.000
117	A	164	ALA	0	0.047	0.032	24.738	0.004	0.004	0.000	0.000	0.000	0.000
118	A	165	LEU	0	-0.002	-0.019	19.459	0.005	0.005	0.000	0.000	0.000	0.000
119	A	166	ARG	1	0.852	0.925	23.568	0.003	0.003	0.000	0.000	0.000	0.000
120	A	167	ASN	0	0.065	0.019	26.045	0.009	0.009	0.000	0.000	0.000	0.000
121	A	168	ILE	0	0.027	0.033	23.797	0.002	0.002	0.000	0.000	0.000	0.000
122	A	169	ALA	0	-0.020	-0.011	23.896	0.003	0.003	0.000	0.000	0.000	0.000
123	A	170	LEU	0	-0.018	-0.015	25.729	0.004	0.004	0.000	0.000	0.000	0.000
124	A	171	GLY	0	0.046	0.028	29.376	0.002	0.002	0.000	0.000	0.000	0.000
125	A	172	ALA	0	-0.036	-0.013	26.696	0.001	0.001	0.000	0.000	0.000	0.000
126	A	173	SER	0	-0.011	-0.016	28.232	0.003	0.003	0.000	0.000	0.000	0.000
127	A	174	ALA	0	0.016	0.010	29.576	0.002	0.002	0.000	0.000	0.000	0.000
128	A	175	LYS	1	0.739	0.860	29.514	0.016	0.016	0.000	0.000	0.000	0.000
129	A	176	CYS	0	-0.049	-0.003	29.839	0.002	0.002	0.000	0.000	0.000	0.000
130	A	177	TYR	0	-0.011	-0.001	31.976	0.000	0.000	0.000	0.000	0.000	0.000
131	A	178	ARG	1	0.973	0.998	34.408	0.002	0.002	0.000	0.000	0.000	0.000
132	A	179	THR	0	-0.072	-0.049	34.432	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	180	LYS	1	0.962	0.973	35.737	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	181	MET	0	0.002	0.031	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	182	SER	0	0.010	0.003	27.669	0.003	0.003	0.000	0.000	0.000	0.000
136	A	183	PHE	0	0.037	-0.011	25.112	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	184	ALA	0	0.019	0.006	23.202	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	185	GLU	-1	-0.836	-0.926	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	186	ALA	0	0.022	0.027	27.295	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	187	LEU	0	0.030	0.002	21.026	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	188	ALA	0	0.009	0.003	24.110	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	189	GLU	-1	-0.843	-0.920	25.003	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	190	GLU	-1	-0.825	-0.924	27.158	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	191	ILE	0	-0.018	-0.008	21.311	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	192	ILE	0	0.015	0.002	25.522	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	193	LEU	0	-0.015	0.010	27.397	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	194	ALA	0	0.010	0.015	27.324	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	195	ALA	0	-0.016	-0.008	25.600	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	196	ASN	0	-0.087	-0.049	27.540	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	197	LYS	1	0.897	0.965	30.906	0.062	0.062	0.000	0.000	0.000	0.000
151	A	198	ASP	-1	-0.797	-0.893	32.838	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	199	PRO	0	0.011	-0.008	34.357	0.001	0.001	0.000	0.000	0.000	0.000
153	A	200	LYS	1	0.925	0.959	35.571	0.025	0.025	0.000	0.000	0.000	0.000
154	A	201	SER	0	-0.062	-0.018	30.577	0.001	0.001	0.000	0.000	0.000	0.000
155	A	202	TYR	0	0.016	0.007	31.209	0.001	0.001	0.000	0.000	0.000	0.000
156	A	203	ALA	0	-0.012	-0.019	28.768	0.000	0.000	0.000	0.000	0.000	0.000
157	A	204	TYR	0	0.011	0.003	30.742	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	205	SER	0	-0.007	-0.003	32.332	0.001	0.001	0.000	0.000	0.000	0.000
159	A	206	LYS	1	0.925	0.954	33.207	0.012	0.012	0.000	0.000	0.000	0.000
160	A	207	LYS	1	0.856	0.955	31.226	0.045	0.045	0.000	0.000	0.000	0.000
161	A	208	LEU	0	-0.038	-0.027	33.606	0.000	0.000	0.000	0.000	0.000	0.000
162	A	209	GLU	-1	-0.953	-0.982	36.906	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	210	ILE	0	-0.008	-0.004	33.339	0.001	0.001	0.000	0.000	0.000	0.000
164	A	211	GLU	-1	-0.727	-0.861	34.124	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	212	ARG	1	0.951	1.003	37.837	0.020	0.020	0.000	0.000	0.000	0.000
166	A	213	ILE	0	0.012	-0.002	40.651	0.001	0.001	0.000	0.000	0.000	0.000
167	A	214	ALA	0	0.004	-0.002	38.706	0.001	0.001	0.000	0.000	0.000	0.000
168	A	215	GLU	-1	-0.866	-0.902	40.304	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	216	SER	0	-0.045	-0.019	42.583	0.001	0.001	0.000	0.000	0.000	0.000
170	A	217	SER	0	-0.120	-0.067	43.544	0.002	0.002	0.000	0.000	0.000	0.000
171	A	218	ARG	0	-0.033	-0.009	39.416	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ACE )