FMO DATABASE

FMODB ID: GN911

Calculation Name: 4JOI-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JOI

Chain ID: D

ChEMBL ID:

UniProt ID: Q9H668

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	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	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-968466.047651
FMO2-HF: Nuclear repulsion	920721.685352
FMO2-HF: Total energy	-47744.362299
FMO2-MP2: Total energy	-47880.5794

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(D:2:MET)

Summations of interaction energy for fragment #1(D:2:MET)

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.
-0.862	0.594	-0.014	-0.663	-0.779	0.002

Interaction energy analysis for fragmet #1(D:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.015

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	D	4	PRO	0	-0.006	0.008	3.855	-1.383	0.073	-0.014	-0.663	-0.779	0.002
4	D	5	LYS	1	0.992	0.987	6.742	0.548	0.548	0.000	0.000	0.000	0.000
5	D	6	PRO	0	0.027	0.012	9.522	-0.116	-0.116	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.033	0.012	12.484	-0.057	-0.057	0.000	0.000	0.000	0.000
7	D	8	THR	0	-0.025	-0.008	15.265	0.046	0.046	0.000	0.000	0.000	0.000
8	D	9	TYR	0	0.029	0.010	17.812	-0.038	-0.038	0.000	0.000	0.000	0.000
9	D	10	TYR	0	0.044	0.025	18.977	0.025	0.025	0.000	0.000	0.000	0.000
10	D	11	LEU	0	0.004	0.014	23.620	-0.015	-0.015	0.000	0.000	0.000	0.000
11	D	12	PRO	0	0.008	0.012	27.089	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	13	TRP	0	0.076	0.025	28.070	-0.011	-0.011	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.741	-0.819	26.388	-0.007	-0.007	0.000	0.000	0.000	0.000
14	D	15	VAL	0	-0.036	-0.024	23.687	-0.005	-0.005	0.000	0.000	0.000	0.000
15	D	16	SER	0	-0.025	-0.034	26.152	-0.007	-0.007	0.000	0.000	0.000	0.000
16	D	17	ALA	0	-0.054	-0.010	29.430	-0.002	-0.002	0.000	0.000	0.000	0.000
17	D	18	GLY	0	0.019	0.015	26.461	0.005	0.005	0.000	0.000	0.000	0.000
18	D	19	GLN	0	-0.053	-0.031	26.322	0.007	0.007	0.000	0.000	0.000	0.000
19	D	20	VAL	0	-0.036	-0.021	20.455	0.014	0.014	0.000	0.000	0.000	0.000
20	D	21	PRO	0	0.021	0.014	19.218	-0.018	-0.018	0.000	0.000	0.000	0.000
21	D	22	ASP	-1	-0.753	-0.866	18.847	-0.297	-0.297	0.000	0.000	0.000	0.000
22	D	23	GLY	0	-0.028	-0.005	14.962	0.008	0.008	0.000	0.000	0.000	0.000
23	D	24	SER	0	-0.071	-0.050	13.968	-0.012	-0.012	0.000	0.000	0.000	0.000
24	D	25	THR	0	-0.094	-0.072	11.810	-0.016	-0.016	0.000	0.000	0.000	0.000
25	D	26	LEU	0	-0.056	-0.015	14.367	0.085	0.085	0.000	0.000	0.000	0.000
26	D	27	ARG	1	0.900	0.931	16.357	-0.029	-0.029	0.000	0.000	0.000	0.000
27	D	28	THR	0	-0.005	-0.008	19.520	0.020	0.020	0.000	0.000	0.000	0.000
28	D	29	PHE	0	-0.003	-0.010	23.177	-0.014	-0.014	0.000	0.000	0.000	0.000
29	D	30	GLY	0	0.048	0.021	26.115	0.003	0.003	0.000	0.000	0.000	0.000
30	D	31	ARG	1	0.810	0.874	29.300	0.062	0.062	0.000	0.000	0.000	0.000
31	D	32	LEU	0	-0.003	0.007	27.934	-0.004	-0.004	0.000	0.000	0.000	0.000
32	D	33	CYS	0	-0.037	-0.022	30.761	0.007	0.007	0.000	0.000	0.000	0.000
33	D	34	LEU	0	0.015	0.014	31.386	0.004	0.004	0.000	0.000	0.000	0.000
34	D	35	TYR	0	-0.013	-0.055	26.168	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	36	ASP	-1	-0.812	-0.883	29.007	-0.169	-0.169	0.000	0.000	0.000	0.000
36	D	37	MET	0	0.060	0.027	26.904	-0.008	-0.008	0.000	0.000	0.000	0.000
37	D	38	ILE	0	-0.017	0.002	26.998	-0.021	-0.021	0.000	0.000	0.000	0.000
38	D	39	GLN	0	-0.063	-0.031	28.096	-0.012	-0.012	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.051	-0.027	23.396	-0.026	-0.026	0.000	0.000	0.000	0.000
40	D	41	ARG	1	0.887	0.939	23.930	0.188	0.188	0.000	0.000	0.000	0.000
41	D	42	VAL	0	0.041	0.015	24.946	0.011	0.011	0.000	0.000	0.000	0.000
42	D	43	THR	0	-0.036	-0.013	26.894	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	44	LEU	0	-0.018	0.012	24.873	0.007	0.007	0.000	0.000	0.000	0.000
44	D	45	MET	0	0.012	-0.002	28.902	0.002	0.002	0.000	0.000	0.000	0.000
45	D	46	ALA	0	-0.018	-0.002	31.489	0.003	0.003	0.000	0.000	0.000	0.000
46	D	47	GLN	0	-0.016	-0.004	33.380	0.002	0.002	0.000	0.000	0.000	0.000
47	D	48	HIS	0	0.017	-0.002	34.402	0.003	0.003	0.000	0.000	0.000	0.000
48	D	49	GLY	0	-0.015	0.005	36.850	-0.003	-0.003	0.000	0.000	0.000	0.000
49	D	50	SER	0	-0.006	-0.005	39.976	0.003	0.003	0.000	0.000	0.000	0.000
50	D	51	ASP	-1	-0.880	-0.918	38.381	-0.042	-0.042	0.000	0.000	0.000	0.000
51	D	52	GLN	0	-0.018	-0.028	36.005	0.004	0.004	0.000	0.000	0.000	0.000
52	D	53	HIS	0	0.003	0.003	32.042	-0.006	-0.006	0.000	0.000	0.000	0.000
53	D	54	GLN	0	-0.014	-0.026	30.623	-0.008	-0.008	0.000	0.000	0.000	0.000
54	D	55	VAL	0	0.029	0.024	24.230	0.001	0.001	0.000	0.000	0.000	0.000
55	D	56	LEU	0	0.006	0.019	25.633	-0.005	-0.005	0.000	0.000	0.000	0.000
56	D	57	VAL	0	-0.007	-0.005	21.041	-0.012	-0.012	0.000	0.000	0.000	0.000
57	D	58	CYS	0	-0.066	-0.024	20.065	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	59	THR	0	0.012	-0.042	19.922	-0.031	-0.031	0.000	0.000	0.000	0.000
59	D	60	LYS	1	0.970	0.966	19.005	0.331	0.331	0.000	0.000	0.000	0.000
60	D	61	LEU	0	-0.066	-0.018	12.835	-0.038	-0.038	0.000	0.000	0.000	0.000
61	D	62	VAL	0	-0.041	-0.015	16.150	-0.027	-0.027	0.000	0.000	0.000	0.000
62	D	63	GLU	-1	-0.759	-0.823	18.900	-0.234	-0.234	0.000	0.000	0.000	0.000
63	D	64	PRO	0	-0.049	-0.018	20.443	-0.030	-0.030	0.000	0.000	0.000	0.000
64	D	65	PHE	0	0.029	-0.003	23.257	0.009	0.009	0.000	0.000	0.000	0.000
65	D	66	HIS	0	-0.004	0.003	24.743	0.024	0.024	0.000	0.000	0.000	0.000
66	D	67	ALA	0	-0.028	-0.014	27.526	0.012	0.012	0.000	0.000	0.000	0.000
67	D	68	GLN	0	0.003	0.004	28.970	0.019	0.019	0.000	0.000	0.000	0.000
68	D	69	VAL	0	0.001	-0.020	31.343	0.006	0.006	0.000	0.000	0.000	0.000
69	D	70	GLY	0	0.033	0.029	33.015	0.007	0.007	0.000	0.000	0.000	0.000
70	D	71	SER	0	-0.021	-0.001	31.183	0.012	0.012	0.000	0.000	0.000	0.000
71	D	72	LEU	0	-0.042	-0.029	30.201	-0.008	-0.008	0.000	0.000	0.000	0.000
72	D	73	TYR	0	0.020	0.007	24.803	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	74	ILE	0	-0.013	-0.006	21.560	0.013	0.013	0.000	0.000	0.000	0.000
74	D	75	VAL	0	-0.021	-0.002	19.328	-0.022	-0.022	0.000	0.000	0.000	0.000
75	D	76	LEU	0	-0.011	-0.015	13.375	0.044	0.044	0.000	0.000	0.000	0.000
76	D	77	GLY	0	0.050	0.016	14.379	-0.065	-0.065	0.000	0.000	0.000	0.000
77	D	78	GLU	-1	-0.736	-0.794	11.899	-0.628	-0.628	0.000	0.000	0.000	0.000
78	D	79	LEU	0	-0.008	0.007	15.202	-0.008	-0.008	0.000	0.000	0.000	0.000
79	D	80	GLN	0	-0.079	-0.046	15.598	-0.081	-0.081	0.000	0.000	0.000	0.000
80	D	81	HIS	0	0.050	0.014	19.162	0.027	0.027	0.000	0.000	0.000	0.000
81	D	82	GLN	0	-0.047	-0.022	21.844	-0.019	-0.019	0.000	0.000	0.000	0.000
82	D	83	GLN	0	-0.007	0.019	23.761	0.002	0.002	0.000	0.000	0.000	0.000
83	D	84	ASP	-1	-0.906	-0.974	27.128	-0.140	-0.140	0.000	0.000	0.000	0.000
84	D	85	ARG	1	0.880	0.940	28.330	0.160	0.160	0.000	0.000	0.000	0.000
85	D	86	GLY	0	0.054	0.032	27.870	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	87	SER	0	0.022	0.006	22.955	-0.015	-0.015	0.000	0.000	0.000	0.000
87	D	88	VAL	0	-0.033	-0.014	21.691	0.012	0.012	0.000	0.000	0.000	0.000
88	D	89	VAL	0	0.011	0.004	18.538	-0.026	-0.026	0.000	0.000	0.000	0.000
89	D	90	LYS	1	0.976	0.979	13.385	0.724	0.724	0.000	0.000	0.000	0.000
90	D	91	ALA	0	-0.021	-0.006	15.561	-0.046	-0.046	0.000	0.000	0.000	0.000
91	D	92	ARG	1	0.791	0.844	10.463	0.659	0.659	0.000	0.000	0.000	0.000
92	D	93	VAL	0	-0.009	-0.003	14.547	-0.010	-0.010	0.000	0.000	0.000	0.000
93	D	94	LEU	0	-0.010	-0.005	17.140	0.023	0.023	0.000	0.000	0.000	0.000
94	D	95	THR	0	0.007	0.009	20.867	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	96	CYS	0	-0.008	0.010	23.197	0.016	0.016	0.000	0.000	0.000	0.000
96	D	97	VAL	0	0.007	-0.012	25.943	0.005	0.005	0.000	0.000	0.000	0.000
97	D	98	GLU	-1	-0.726	-0.834	28.744	-0.056	-0.056	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.023	-0.004	32.524	-0.002	-0.002	0.000	0.000	0.000	0.000
99	D	100	MET	0	-0.022	-0.015	28.089	0.009	0.009	0.000	0.000	0.000	0.000
100	D	101	ASN	0	0.034	0.010	32.164	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	102	LEU	0	0.036	0.013	30.075	0.005	0.005	0.000	0.000	0.000	0.000
102	D	103	PRO	0	0.062	0.023	31.757	0.004	0.004	0.000	0.000	0.000	0.000
103	D	104	LEU	0	0.015	0.017	31.741	0.006	0.006	0.000	0.000	0.000	0.000
104	D	105	LEU	0	-0.007	0.002	25.201	0.008	0.008	0.000	0.000	0.000	0.000
105	D	106	GLU	-1	-0.849	-0.931	28.349	-0.004	-0.004	0.000	0.000	0.000	0.000
106	D	107	GLN	0	-0.021	-0.010	29.986	0.000	0.000	0.000	0.000	0.000	0.000
107	D	108	ALA	0	0.016	0.011	27.470	0.010	0.010	0.000	0.000	0.000	0.000
108	D	109	ILE	0	-0.040	-0.022	24.610	0.014	0.014	0.000	0.000	0.000	0.000
109	D	110	ARG	1	0.805	0.881	26.724	-0.003	-0.003	0.000	0.000	0.000	0.000
110	D	111	GLU	-1	-0.772	-0.880	29.407	0.068	0.068	0.000	0.000	0.000	0.000
111	D	112	GLN	0	-0.092	-0.040	21.753	0.017	0.017	0.000	0.000	0.000	0.000
112	D	113	ARG	1	0.693	0.794	24.358	-0.008	-0.008	0.000	0.000	0.000	0.000
113	D	114	LEU	0	0.039	0.028	26.440	0.010	0.010	0.000	0.000	0.000	0.000
114	D	115	TYR	0	0.101	0.059	25.423	0.025	0.025	0.000	0.000	0.000	0.000
115	D	116	LYS	1	0.868	0.926	19.522	-0.193	-0.193	0.000	0.000	0.000	0.000
116	D	117	GLN	0	-0.049	-0.022	25.540	0.010	0.010	0.000	0.000	0.000	0.000
117	D	118	GLU	-1	-0.933	-0.958	28.266	0.103	0.103	0.000	0.000	0.000	0.000
118	D	119	ARG	1	0.849	0.932	22.493	-0.256	-0.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:MET)