FMO DATABASE

FMODB ID: G67L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1093289.155704
FMO2-HF: Nuclear repulsion	1040332.722384
FMO2-HF: Total energy	-52956.433321
FMO2-MP2: Total energy	-53099.785085

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.
67.011	69.611	0.017	-0.962	-1.654	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 : -0.973 / q_NPA : -0.994

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	0.067	0.039	3.561	-0.765	1.234	0.014	-0.795	-1.217	0.002
4	B	8	CYS	0	-0.102	-0.022	4.238	-2.254	-2.130	0.000	-0.023	-0.101	0.000
5	B	9	GLN	0	0.031	0.023	7.731	-2.839	-2.839	0.000	0.000	0.000	0.000
6	B	10	GLU	-1	-0.908	-0.952	10.753	16.013	16.013	0.000	0.000	0.000	0.000
7	B	11	ILE	0	-0.031	-0.011	14.356	-0.178	-0.178	0.000	0.000	0.000	0.000
8	B	12	THR	0	-0.047	-0.036	16.447	-1.034	-1.034	0.000	0.000	0.000	0.000
9	B	13	VAL	0	0.003	0.003	18.368	-0.911	-0.911	0.000	0.000	0.000	0.000
10	B	14	PRO	0	-0.044	-0.024	20.873	-0.112	-0.112	0.000	0.000	0.000	0.000
11	B	15	LEU	0	0.027	0.011	24.308	-0.166	-0.166	0.000	0.000	0.000	0.000
12	B	16	CYS	0	-0.062	-0.026	19.623	0.110	0.110	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.959	1.002	20.726	-12.900	-12.900	0.000	0.000	0.000	0.000
14	B	18	GLY	0	-0.014	-0.017	23.319	-0.466	-0.466	0.000	0.000	0.000	0.000
15	B	19	ILE	0	-0.009	-0.022	19.091	-0.568	-0.568	0.000	0.000	0.000	0.000
16	B	20	GLY	0	0.020	0.013	22.086	0.108	0.108	0.000	0.000	0.000	0.000
17	B	21	TYR	0	-0.026	-0.003	15.615	-0.088	-0.088	0.000	0.000	0.000	0.000
18	B	22	GLU	-1	-0.894	-0.956	17.058	15.437	15.437	0.000	0.000	0.000	0.000
19	B	23	TYR	0	0.027	0.027	11.444	0.363	0.363	0.000	0.000	0.000	0.000
20	B	24	THR	0	0.006	-0.030	11.842	-0.352	-0.352	0.000	0.000	0.000	0.000
21	B	25	TYR	0	-0.021	-0.022	6.958	1.904	1.904	0.000	0.000	0.000	0.000
22	B	26	MET	0	-0.074	-0.004	7.882	-2.818	-2.818	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.055	0.022	7.099	3.244	3.244	0.000	0.000	0.000	0.000
24	B	28	ASN	0	-0.018	-0.024	9.522	1.394	1.394	0.000	0.000	0.000	0.000
25	B	29	GLN	0	-0.015	-0.028	12.061	-0.517	-0.517	0.000	0.000	0.000	0.000
26	B	30	PHE	0	-0.071	-0.040	13.527	-0.763	-0.763	0.000	0.000	0.000	0.000
27	B	31	ASN	0	-0.074	-0.037	13.418	-0.016	-0.016	0.000	0.000	0.000	0.000
28	B	32	HIS	0	0.040	0.057	14.467	0.198	0.198	0.000	0.000	0.000	0.000
29	B	33	ASP	-1	-0.818	-0.927	12.087	21.308	21.308	0.000	0.000	0.000	0.000
30	B	34	THR	0	-0.061	-0.040	12.111	0.787	0.787	0.000	0.000	0.000	0.000
31	B	35	GLN	0	0.059	-0.010	13.841	-1.758	-1.758	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.869	-0.917	16.235	13.573	13.573	0.000	0.000	0.000	0.000
33	B	37	GLU	-1	-0.921	-0.959	16.925	15.179	15.179	0.000	0.000	0.000	0.000
34	B	38	ALA	0	0.019	0.002	16.410	-0.551	-0.551	0.000	0.000	0.000	0.000
35	B	39	GLY	0	-0.024	-0.030	18.505	-0.592	-0.592	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.041	-0.021	21.224	-0.735	-0.735	0.000	0.000	0.000	0.000
37	B	41	GLU	-1	-0.781	-0.843	21.815	12.593	12.593	0.000	0.000	0.000	0.000
38	B	42	VAL	0	0.011	0.003	21.315	-0.562	-0.562	0.000	0.000	0.000	0.000
39	B	43	HIS	0	0.079	0.011	23.601	-0.162	-0.162	0.000	0.000	0.000	0.000
40	B	44	GLN	0	-0.051	-0.010	26.285	-0.323	-0.323	0.000	0.000	0.000	0.000
41	B	45	PHE	0	-0.038	-0.028	25.232	-0.442	-0.442	0.000	0.000	0.000	0.000
42	B	46	TRP	0	-0.057	-0.014	27.148	0.124	0.124	0.000	0.000	0.000	0.000
43	B	47	PRO	0	0.031	0.003	30.112	-0.126	-0.126	0.000	0.000	0.000	0.000
44	B	48	LEU	0	0.011	-0.003	31.037	-0.184	-0.184	0.000	0.000	0.000	0.000
45	B	49	VAL	0	-0.028	-0.011	27.739	-0.051	-0.051	0.000	0.000	0.000	0.000
46	B	50	GLU	-1	-0.916	-0.969	31.041	8.884	8.884	0.000	0.000	0.000	0.000
47	B	51	ILE	0	-0.068	-0.033	34.186	-0.228	-0.228	0.000	0.000	0.000	0.000
48	B	52	GLN	0	-0.039	-0.011	33.688	-0.204	-0.204	0.000	0.000	0.000	0.000
49	B	53	CYS	0	-0.030	-0.004	31.615	-0.221	-0.221	0.000	0.000	0.000	0.000
50	B	54	SER	0	0.021	-0.003	30.639	0.058	0.058	0.000	0.000	0.000	0.000
51	B	55	PRO	0	-0.001	0.012	30.942	0.194	0.194	0.000	0.000	0.000	0.000
52	B	56	ASP	-1	-0.783	-0.878	26.717	10.693	10.693	0.000	0.000	0.000	0.000
53	B	57	LEU	0	-0.016	-0.010	25.861	0.498	0.498	0.000	0.000	0.000	0.000
54	B	58	LYS	1	0.950	0.984	24.729	-10.938	-10.938	0.000	0.000	0.000	0.000
55	B	59	PHE	0	0.042	0.025	19.193	0.417	0.417	0.000	0.000	0.000	0.000
56	B	60	PHE	0	0.034	0.006	21.047	0.586	0.586	0.000	0.000	0.000	0.000
57	B	61	LEU	0	0.025	0.011	20.729	0.564	0.564	0.000	0.000	0.000	0.000
58	B	63	SER	0	-0.016	0.006	16.851	0.847	0.847	0.000	0.000	0.000	0.000
59	B	64	MET	0	-0.064	-0.026	15.752	1.058	1.058	0.000	0.000	0.000	0.000
60	B	65	TYR	0	-0.047	-0.074	15.880	0.667	0.667	0.000	0.000	0.000	0.000
61	B	66	THR	0	-0.003	0.006	14.840	0.302	0.302	0.000	0.000	0.000	0.000
62	B	67	PRO	0	-0.032	0.014	11.356	-0.487	-0.487	0.000	0.000	0.000	0.000
63	B	68	ILE	0	0.072	0.041	12.482	0.995	0.995	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.008	0.008	9.631	-1.740	-1.740	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.850	-0.941	8.279	36.804	36.804	0.000	0.000	0.000	0.000
66	B	72	ASP	-1	-0.913	-0.952	8.117	26.782	26.782	0.000	0.000	0.000	0.000
67	B	73	TYR	0	-0.035	-0.019	9.418	1.619	1.619	0.000	0.000	0.000	0.000
68	B	74	LYS	1	0.867	0.928	3.990	-45.458	-44.981	0.003	-0.144	-0.336	0.000
69	B	75	LYS	1	0.926	0.956	5.268	-20.034	-20.034	0.000	0.000	0.000	0.000
70	B	76	PRO	0	0.004	0.009	6.522	-1.231	-1.231	0.000	0.000	0.000	0.000
71	B	77	LEU	0	0.004	0.007	9.276	-0.950	-0.950	0.000	0.000	0.000	0.000
72	B	78	PRO	0	-0.026	0.001	12.687	-0.440	-0.440	0.000	0.000	0.000	0.000
73	B	79	PRO	0	0.052	0.034	15.296	-0.299	-0.299	0.000	0.000	0.000	0.000
74	B	80	CYS	0	-0.034	-0.022	15.364	0.492	0.492	0.000	0.000	0.000	0.000
75	B	81	ARG	1	0.930	0.955	21.230	-11.347	-11.347	0.000	0.000	0.000	0.000
76	B	82	SER	0	-0.042	-0.046	23.761	-0.215	-0.215	0.000	0.000	0.000	0.000
77	B	83	VAL	0	0.029	0.033	22.558	-0.360	-0.360	0.000	0.000	0.000	0.000
78	B	84	CYS	0	-0.004	-0.006	23.274	0.019	0.019	0.000	0.000	0.000	0.000
79	B	85	GLU	-1	-0.924	-0.979	25.379	9.530	9.530	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.740	0.840	26.685	-10.909	-10.909	0.000	0.000	0.000	0.000
81	B	87	ALA	0	0.014	0.011	27.188	-0.288	-0.288	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.942	0.974	28.884	-9.745	-9.745	0.000	0.000	0.000	0.000
83	B	89	ALA	0	-0.045	-0.028	30.440	-0.304	-0.304	0.000	0.000	0.000	0.000
84	B	90	GLY	0	0.007	0.014	32.769	-0.283	-0.283	0.000	0.000	0.000	0.000
85	B	92	ALA	0	-0.015	-0.006	32.526	-0.112	-0.112	0.000	0.000	0.000	0.000
86	B	93	PRO	0	-0.023	-0.017	34.019	-0.165	-0.165	0.000	0.000	0.000	0.000
87	B	94	LEU	0	0.047	0.030	36.492	-0.174	-0.174	0.000	0.000	0.000	0.000
88	B	95	MET	0	0.004	0.004	30.969	-0.034	-0.034	0.000	0.000	0.000	0.000
89	B	96	ARG	1	0.946	0.969	36.218	-8.029	-8.029	0.000	0.000	0.000	0.000
90	B	97	GLN	0	-0.043	0.001	38.363	-0.075	-0.075	0.000	0.000	0.000	0.000
91	B	98	TYR	0	-0.035	-0.020	38.977	-0.215	-0.215	0.000	0.000	0.000	0.000
92	B	99	GLY	0	-0.020	-0.001	39.922	-0.013	-0.013	0.000	0.000	0.000	0.000
93	B	100	PHE	0	-0.033	-0.013	34.367	0.125	0.125	0.000	0.000	0.000	0.000
94	B	101	ALA	0	-0.051	-0.033	33.267	-0.067	-0.067	0.000	0.000	0.000	0.000
95	B	102	TRP	0	0.011	-0.014	26.551	-0.114	-0.114	0.000	0.000	0.000	0.000
96	B	103	PRO	0	0.040	0.009	26.442	-0.022	-0.022	0.000	0.000	0.000	0.000
97	B	104	ASP	-1	-0.843	-0.926	25.330	11.233	11.233	0.000	0.000	0.000	0.000
98	B	105	ARG	1	0.888	0.929	21.337	-12.897	-12.897	0.000	0.000	0.000	0.000
99	B	106	MET	0	-0.056	-0.006	20.741	0.537	0.537	0.000	0.000	0.000	0.000
100	B	107	ARG	1	0.786	0.898	23.415	-11.158	-11.158	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.823	-0.903	24.051	11.173	11.173	0.000	0.000	0.000	0.000
102	B	110	ARG	1	0.879	0.952	16.474	-14.544	-14.544	0.000	0.000	0.000	0.000
103	B	111	LEU	0	-0.029	0.002	18.660	0.612	0.612	0.000	0.000	0.000	0.000
104	B	112	PRO	0	0.029	0.021	17.276	-0.605	-0.605	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.897	-0.954	20.423	10.464	10.464	0.000	0.000	0.000	0.000
106	B	114	GLN	0	0.053	-0.006	22.328	0.545	0.545	0.000	0.000	0.000	0.000
107	B	115	GLY	0	-0.022	-0.007	23.124	-0.406	-0.406	0.000	0.000	0.000	0.000
108	B	116	ASN	0	-0.081	-0.031	18.997	0.060	0.060	0.000	0.000	0.000	0.000
109	B	117	PRO	0	0.008	-0.010	21.338	0.278	0.278	0.000	0.000	0.000	0.000
110	B	118	ASP	-1	-0.908	-0.937	17.437	13.953	13.953	0.000	0.000	0.000	0.000
111	B	119	THR	0	-0.115	-0.075	13.676	1.483	1.483	0.000	0.000	0.000	0.000
112	B	120	LEU	0	0.021	0.037	14.466	-0.870	-0.870	0.000	0.000	0.000	0.000
113	B	122	MET	0	-0.012	-0.014	17.024	-0.455	-0.455	0.000	0.000	0.000	0.000
114	B	123	ASP	-1	-0.683	-0.837	19.313	11.123	11.123	0.000	0.000	0.000	0.000
115	B	124	TYR	0	-0.070	-0.044	20.725	0.136	0.136	0.000	0.000	0.000	0.000
116	B	125	GLU	-1	-0.953	-0.959	24.895	9.751	9.751	0.000	0.000	0.000	0.000
117	B	126	ARG	1	0.929	0.965	27.379	-9.937	-9.937	0.000	0.000	0.000	0.000

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