FMO DATABASE

FMODB ID: N96VQ

Calculation Name: 1IJY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IJY

Chain ID: B

ChEMBL ID:

UniProt ID: Q61091

Base Structure: X-ray

Registration Date: 2023-06-26

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1095418.35575
FMO2-HF: Nuclear repulsion	1042461.394782
FMO2-HF: Total energy	-52956.960968
FMO2-MP2: Total energy	-53100.265086

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:5:GLU)

Summations of interaction energy for fragment #1(B:5:GLU)

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.
65.088	68.209	0.287	-1.229	-2.18	0.002

Interaction energy analysis for fragmet #1(B:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.960 / q_NPA : -0.990

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

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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	7	ALA	0	0.054	0.020	2.942	-3.435	-1.004	0.272	-1.023	-1.681	0.001
4	B	8	CYS	0	-0.096	-0.005	3.717	-3.509	-3.332	0.012	-0.016	-0.174	0.000
5	B	9	GLN	0	0.011	0.013	7.315	-2.550	-2.550	0.000	0.000	0.000	0.000
6	B	10	GLU	-1	-0.857	-0.904	10.432	16.714	16.714	0.000	0.000	0.000	0.000
7	B	11	ILE	0	-0.010	0.011	14.133	-0.212	-0.212	0.000	0.000	0.000	0.000
8	B	12	THR	0	0.001	-0.010	16.409	-0.991	-0.991	0.000	0.000	0.000	0.000
9	B	13	VAL	0	0.036	0.016	18.267	-0.968	-0.968	0.000	0.000	0.000	0.000
10	B	14	PRO	0	-0.020	-0.017	20.700	-0.078	-0.078	0.000	0.000	0.000	0.000
11	B	15	LEU	0	0.020	0.015	24.189	-0.163	-0.163	0.000	0.000	0.000	0.000
12	B	16	CYS	0	-0.044	-0.014	19.748	0.106	0.106	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.870	0.954	20.403	-13.697	-13.697	0.000	0.000	0.000	0.000
14	B	18	GLY	0	0.011	0.008	22.835	-0.557	-0.557	0.000	0.000	0.000	0.000
15	B	19	ILE	0	0.006	-0.007	18.419	-0.656	-0.656	0.000	0.000	0.000	0.000
16	B	20	GLY	0	0.012	0.016	21.912	0.052	0.052	0.000	0.000	0.000	0.000
17	B	21	TYR	0	-0.019	-0.016	15.220	-0.045	-0.045	0.000	0.000	0.000	0.000
18	B	22	GLU	-1	-0.897	-0.955	16.809	15.410	15.410	0.000	0.000	0.000	0.000
19	B	23	TYR	0	-0.044	-0.043	11.371	0.398	0.398	0.000	0.000	0.000	0.000
20	B	24	THR	0	-0.006	-0.031	11.577	-0.333	-0.333	0.000	0.000	0.000	0.000
21	B	25	TYR	0	0.011	-0.015	6.852	2.047	2.047	0.000	0.000	0.000	0.000
22	B	26	MET	0	-0.067	-0.008	7.710	-3.021	-3.021	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.060	0.029	6.968	3.451	3.451	0.000	0.000	0.000	0.000
24	B	28	ASN	0	-0.026	-0.034	9.363	1.402	1.402	0.000	0.000	0.000	0.000
25	B	29	GLN	0	-0.041	-0.038	11.964	-0.661	-0.661	0.000	0.000	0.000	0.000
26	B	30	PHE	0	-0.073	-0.039	13.312	-0.910	-0.910	0.000	0.000	0.000	0.000
27	B	31	ASN	0	-0.081	-0.043	13.625	-0.296	-0.296	0.000	0.000	0.000	0.000
28	B	32	HIS	0	0.021	0.046	14.698	0.205	0.205	0.000	0.000	0.000	0.000
29	B	33	ASP	-1	-0.820	-0.928	11.621	22.642	22.642	0.000	0.000	0.000	0.000
30	B	34	THR	0	-0.075	-0.044	12.130	0.711	0.711	0.000	0.000	0.000	0.000
31	B	35	GLN	0	0.031	-0.015	13.267	-1.539	-1.539	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.900	-0.943	15.933	14.487	14.487	0.000	0.000	0.000	0.000
33	B	37	GLU	-1	-0.854	-0.930	16.664	15.551	15.551	0.000	0.000	0.000	0.000
34	B	38	ALA	0	0.022	0.008	16.440	-0.609	-0.609	0.000	0.000	0.000	0.000
35	B	39	GLY	0	-0.012	-0.014	18.530	-0.572	-0.572	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.035	-0.020	21.072	-0.713	-0.713	0.000	0.000	0.000	0.000
37	B	41	GLU	-1	-0.778	-0.848	21.752	12.733	12.733	0.000	0.000	0.000	0.000
38	B	42	VAL	0	-0.003	-0.007	21.288	-0.533	-0.533	0.000	0.000	0.000	0.000
39	B	43	HIS	0	0.040	-0.006	23.548	-0.129	-0.129	0.000	0.000	0.000	0.000
40	B	44	GLN	0	-0.047	-0.013	26.329	-0.242	-0.242	0.000	0.000	0.000	0.000
41	B	45	PHE	0	-0.016	-0.014	24.904	-0.431	-0.431	0.000	0.000	0.000	0.000
42	B	46	TRP	0	-0.056	-0.023	27.037	0.091	0.091	0.000	0.000	0.000	0.000
43	B	47	PRO	0	0.039	0.007	29.945	-0.079	-0.079	0.000	0.000	0.000	0.000
44	B	48	LEU	0	-0.027	-0.014	30.635	-0.216	-0.216	0.000	0.000	0.000	0.000
45	B	49	VAL	0	-0.014	-0.010	27.666	-0.034	-0.034	0.000	0.000	0.000	0.000
46	B	50	GLU	-1	-0.870	-0.931	31.033	8.959	8.959	0.000	0.000	0.000	0.000
47	B	51	ILE	0	-0.050	-0.037	34.153	-0.212	-0.212	0.000	0.000	0.000	0.000
48	B	52	GLN	0	-0.067	-0.024	33.379	-0.128	-0.128	0.000	0.000	0.000	0.000
49	B	53	CYS	0	-0.050	-0.005	31.366	-0.203	-0.203	0.000	0.000	0.000	0.000
50	B	54	SER	0	0.017	-0.021	30.885	-0.039	-0.039	0.000	0.000	0.000	0.000
51	B	55	PRO	0	0.002	0.015	30.885	0.215	0.215	0.000	0.000	0.000	0.000
52	B	56	ASP	-1	-0.784	-0.866	26.688	10.984	10.984	0.000	0.000	0.000	0.000
53	B	57	LEU	0	-0.028	-0.012	25.800	0.531	0.531	0.000	0.000	0.000	0.000
54	B	58	LYS	1	0.907	0.949	24.617	-11.269	-11.269	0.000	0.000	0.000	0.000
55	B	59	PHE	0	0.036	0.020	19.352	0.425	0.425	0.000	0.000	0.000	0.000
56	B	60	PHE	0	0.044	0.006	21.099	0.609	0.609	0.000	0.000	0.000	0.000
57	B	61	LEU	0	0.026	0.011	20.702	0.597	0.597	0.000	0.000	0.000	0.000
58	B	63	SER	0	-0.013	0.002	16.846	0.827	0.827	0.000	0.000	0.000	0.000
59	B	64	MET	0	-0.044	-0.003	15.892	1.059	1.059	0.000	0.000	0.000	0.000
60	B	65	TYR	0	-0.034	-0.056	15.996	0.668	0.668	0.000	0.000	0.000	0.000
61	B	66	THR	0	-0.028	-0.005	14.796	0.323	0.323	0.000	0.000	0.000	0.000
62	B	67	PRO	0	0.006	0.031	11.212	-0.410	-0.410	0.000	0.000	0.000	0.000
63	B	68	ILE	0	0.032	0.020	12.534	1.038	1.038	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.006	0.001	9.626	-1.950	-1.950	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.801	-0.909	6.998	43.851	43.851	0.000	0.000	0.000	0.000
66	B	72	ASP	-1	-0.887	-0.930	7.527	28.708	28.708	0.000	0.000	0.000	0.000
67	B	73	TYR	0	-0.031	-0.026	9.374	1.101	1.101	0.000	0.000	0.000	0.000
68	B	74	LYS	1	0.809	0.908	3.952	-54.217	-53.704	0.003	-0.190	-0.325	0.001
69	B	75	LYS	1	0.851	0.910	5.271	-19.796	-19.796	0.000	0.000	0.000	0.000
70	B	76	PRO	0	0.016	0.006	6.244	-1.139	-1.139	0.000	0.000	0.000	0.000
71	B	77	LEU	0	-0.010	0.001	9.011	-1.151	-1.151	0.000	0.000	0.000	0.000
72	B	78	PRO	0	-0.003	0.015	12.487	-0.470	-0.470	0.000	0.000	0.000	0.000
73	B	79	PRO	0	0.044	0.024	15.150	-0.300	-0.300	0.000	0.000	0.000	0.000
74	B	80	CYS	0	-0.045	-0.018	15.164	0.638	0.638	0.000	0.000	0.000	0.000
75	B	81	ARG	1	0.827	0.894	21.180	-11.485	-11.485	0.000	0.000	0.000	0.000
76	B	82	SER	0	-0.041	-0.051	23.830	-0.223	-0.223	0.000	0.000	0.000	0.000
77	B	83	VAL	0	0.018	0.021	22.296	-0.383	-0.383	0.000	0.000	0.000	0.000
78	B	84	CYS	0	0.013	0.010	23.048	0.071	0.071	0.000	0.000	0.000	0.000
79	B	85	GLU	-1	-0.791	-0.894	25.157	9.448	9.448	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.775	0.832	26.413	-11.138	-11.138	0.000	0.000	0.000	0.000
81	B	87	ALA	0	-0.002	0.023	26.905	-0.289	-0.289	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.814	0.880	28.648	-9.889	-9.889	0.000	0.000	0.000	0.000
83	B	89	ALA	0	-0.045	-0.029	30.244	-0.291	-0.291	0.000	0.000	0.000	0.000
84	B	90	GLY	0	0.018	0.023	32.887	-0.288	-0.288	0.000	0.000	0.000	0.000
85	B	92	ALA	0	0.011	0.006	32.116	-0.112	-0.112	0.000	0.000	0.000	0.000
86	B	93	PRO	0	-0.043	-0.027	33.786	-0.187	-0.187	0.000	0.000	0.000	0.000
87	B	94	LEU	0	0.020	0.018	35.998	-0.183	-0.183	0.000	0.000	0.000	0.000
88	B	95	MET	0	-0.003	-0.006	30.707	-0.027	-0.027	0.000	0.000	0.000	0.000
89	B	96	ARG	1	0.961	0.978	35.915	-8.011	-8.011	0.000	0.000	0.000	0.000
90	B	97	GLN	0	-0.042	0.001	38.268	-0.122	-0.122	0.000	0.000	0.000	0.000
91	B	98	TYR	0	-0.040	-0.022	38.948	-0.211	-0.211	0.000	0.000	0.000	0.000
92	B	99	GLY	0	-0.009	0.003	39.732	0.014	0.014	0.000	0.000	0.000	0.000
93	B	100	PHE	0	-0.038	-0.009	34.119	0.113	0.113	0.000	0.000	0.000	0.000
94	B	101	ALA	0	-0.036	-0.029	32.944	-0.060	-0.060	0.000	0.000	0.000	0.000
95	B	102	TRP	0	0.022	-0.008	26.432	-0.102	-0.102	0.000	0.000	0.000	0.000
96	B	103	PRO	0	0.018	0.005	26.123	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	104	ASP	-1	-0.826	-0.899	24.550	11.441	11.441	0.000	0.000	0.000	0.000
98	B	105	ARG	1	0.888	0.929	19.898	-13.423	-13.423	0.000	0.000	0.000	0.000
99	B	106	MET	0	-0.038	-0.003	20.621	0.560	0.560	0.000	0.000	0.000	0.000
100	B	107	ARG	1	0.772	0.854	23.347	-11.231	-11.231	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.802	-0.862	24.105	11.239	11.239	0.000	0.000	0.000	0.000
102	B	110	ARG	1	0.847	0.923	16.710	-14.444	-14.444	0.000	0.000	0.000	0.000
103	B	111	LEU	0	-0.014	0.011	18.710	0.636	0.636	0.000	0.000	0.000	0.000
104	B	112	PRO	0	0.040	0.031	17.025	-0.563	-0.563	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.833	-0.934	20.271	10.586	10.586	0.000	0.000	0.000	0.000
106	B	114	GLN	0	-0.026	-0.029	22.412	0.304	0.304	0.000	0.000	0.000	0.000
107	B	115	GLY	0	-0.010	0.001	23.298	-0.437	-0.437	0.000	0.000	0.000	0.000
108	B	116	ASN	0	-0.082	-0.047	19.115	0.070	0.070	0.000	0.000	0.000	0.000
109	B	117	PRO	0	0.006	0.002	21.243	0.308	0.308	0.000	0.000	0.000	0.000
110	B	118	ASP	-1	-0.890	-0.931	17.774	13.910	13.910	0.000	0.000	0.000	0.000
111	B	119	THR	0	-0.071	-0.057	13.647	1.768	1.768	0.000	0.000	0.000	0.000
112	B	120	LEU	0	0.014	0.033	14.983	-0.780	-0.780	0.000	0.000	0.000	0.000
113	B	122	MET	0	-0.004	-0.001	16.921	-0.448	-0.448	0.000	0.000	0.000	0.000
114	B	123	ASP	-1	-0.690	-0.825	19.208	11.213	11.213	0.000	0.000	0.000	0.000
115	B	124	TYR	0	-0.050	-0.027	21.083	0.183	0.183	0.000	0.000	0.000	0.000
116	B	125	GLU	-1	-0.921	-0.951	25.203	9.624	9.624	0.000	0.000	0.000	0.000
117	B	126	ARG	1	0.928	0.971	27.520	-10.124	-10.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLU)