FMO DATABASE

FMODB ID: 14ZRZ

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-968081.250597
FMO2-HF: Nuclear repulsion	920337.136208
FMO2-HF: Total energy	-47744.11439
FMO2-MP2: Total energy	-47880.352771

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.
-1.352	0.642	-0.033	-0.927	-1.034	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 : -0.015 / q_NPA : -0.019

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	0.010	3.798	-1.706	0.288	-0.033	-0.927	-1.034	0.002
4	D	5	LYS	1	1.000	0.992	6.914	0.461	0.461	0.000	0.000	0.000	0.000
5	D	6	PRO	0	0.019	0.005	9.675	-0.110	-0.110	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.033	0.015	12.511	-0.065	-0.065	0.000	0.000	0.000	0.000
7	D	8	THR	0	-0.029	-0.001	15.371	0.049	0.049	0.000	0.000	0.000	0.000
8	D	9	TYR	0	0.031	0.011	18.048	-0.037	-0.037	0.000	0.000	0.000	0.000
9	D	10	TYR	0	0.033	0.019	19.328	0.020	0.020	0.000	0.000	0.000	0.000
10	D	11	LEU	0	0.004	0.018	23.868	-0.013	-0.013	0.000	0.000	0.000	0.000
11	D	12	PRO	0	0.032	0.029	26.952	-0.005	-0.005	0.000	0.000	0.000	0.000
12	D	13	TRP	0	0.050	0.015	27.975	-0.013	-0.013	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.738	-0.823	26.529	0.004	0.004	0.000	0.000	0.000	0.000
14	D	15	VAL	0	-0.041	-0.030	23.684	-0.006	-0.006	0.000	0.000	0.000	0.000
15	D	16	SER	0	-0.046	-0.041	26.044	-0.006	-0.006	0.000	0.000	0.000	0.000
16	D	17	ALA	0	-0.038	0.000	29.286	-0.003	-0.003	0.000	0.000	0.000	0.000
17	D	18	GLY	0	0.006	0.011	26.852	0.004	0.004	0.000	0.000	0.000	0.000
18	D	19	GLN	0	-0.025	-0.019	26.720	0.007	0.007	0.000	0.000	0.000	0.000
19	D	20	VAL	0	-0.042	-0.015	20.488	0.012	0.012	0.000	0.000	0.000	0.000
20	D	21	PRO	0	0.017	0.010	19.540	-0.018	-0.018	0.000	0.000	0.000	0.000
21	D	22	ASP	-1	-0.767	-0.882	19.381	-0.270	-0.270	0.000	0.000	0.000	0.000
22	D	23	GLY	0	-0.018	-0.003	15.547	0.006	0.006	0.000	0.000	0.000	0.000
23	D	24	SER	0	-0.102	-0.056	14.303	-0.010	-0.010	0.000	0.000	0.000	0.000
24	D	25	THR	0	-0.060	-0.055	12.120	-0.029	-0.029	0.000	0.000	0.000	0.000
25	D	26	LEU	0	-0.052	-0.024	14.801	0.078	0.078	0.000	0.000	0.000	0.000
26	D	27	ARG	1	0.900	0.932	15.818	-0.073	-0.073	0.000	0.000	0.000	0.000
27	D	28	THR	0	0.000	-0.016	19.624	0.018	0.018	0.000	0.000	0.000	0.000
28	D	29	PHE	0	0.005	-0.006	23.219	-0.011	-0.011	0.000	0.000	0.000	0.000
29	D	30	GLY	0	0.045	0.020	26.110	0.002	0.002	0.000	0.000	0.000	0.000
30	D	31	ARG	1	0.818	0.890	29.173	0.053	0.053	0.000	0.000	0.000	0.000
31	D	32	LEU	0	0.015	0.023	28.041	-0.005	-0.005	0.000	0.000	0.000	0.000
32	D	33	CYS	0	-0.043	-0.024	30.721	0.009	0.009	0.000	0.000	0.000	0.000
33	D	34	LEU	0	0.014	0.017	31.325	0.004	0.004	0.000	0.000	0.000	0.000
34	D	35	TYR	0	-0.003	-0.036	25.749	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	36	ASP	-1	-0.847	-0.910	29.351	-0.162	-0.162	0.000	0.000	0.000	0.000
36	D	37	MET	0	0.054	0.016	27.208	-0.008	-0.008	0.000	0.000	0.000	0.000
37	D	38	ILE	0	0.001	0.011	27.432	-0.019	-0.019	0.000	0.000	0.000	0.000
38	D	39	GLN	0	-0.051	-0.022	27.992	-0.009	-0.009	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.047	-0.028	23.217	-0.022	-0.022	0.000	0.000	0.000	0.000
40	D	41	ARG	1	0.885	0.951	24.160	0.180	0.180	0.000	0.000	0.000	0.000
41	D	42	VAL	0	0.040	0.019	25.007	0.011	0.011	0.000	0.000	0.000	0.000
42	D	43	THR	0	-0.036	-0.006	26.743	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	44	LEU	0	-0.022	-0.007	24.808	0.005	0.005	0.000	0.000	0.000	0.000
44	D	45	MET	0	-0.014	-0.016	28.888	0.002	0.002	0.000	0.000	0.000	0.000
45	D	46	ALA	0	-0.010	-0.007	31.278	0.004	0.004	0.000	0.000	0.000	0.000
46	D	47	GLN	0	0.011	0.009	33.206	0.001	0.001	0.000	0.000	0.000	0.000
47	D	48	HIS	0	0.008	-0.004	34.820	0.003	0.003	0.000	0.000	0.000	0.000
48	D	49	GLY	0	-0.011	0.011	36.904	-0.002	-0.002	0.000	0.000	0.000	0.000
49	D	50	SER	0	0.016	-0.003	40.186	0.003	0.003	0.000	0.000	0.000	0.000
50	D	51	ASP	-1	-0.903	-0.930	38.263	-0.041	-0.041	0.000	0.000	0.000	0.000
51	D	52	GLN	0	-0.040	-0.039	36.037	0.004	0.004	0.000	0.000	0.000	0.000
52	D	53	HIS	0	0.007	0.004	32.005	-0.006	-0.006	0.000	0.000	0.000	0.000
53	D	54	GLN	0	0.017	-0.005	30.735	-0.008	-0.008	0.000	0.000	0.000	0.000
54	D	55	VAL	0	0.024	0.020	24.444	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	56	LEU	0	-0.004	0.008	25.621	-0.005	-0.005	0.000	0.000	0.000	0.000
56	D	57	VAL	0	0.008	0.006	21.162	-0.012	-0.012	0.000	0.000	0.000	0.000
57	D	58	CYS	0	-0.058	-0.014	20.082	-0.007	-0.007	0.000	0.000	0.000	0.000
58	D	59	THR	0	0.025	-0.042	19.959	-0.027	-0.027	0.000	0.000	0.000	0.000
59	D	60	LYS	1	0.972	0.972	18.816	0.339	0.339	0.000	0.000	0.000	0.000
60	D	61	LEU	0	-0.059	-0.025	12.895	-0.020	-0.020	0.000	0.000	0.000	0.000
61	D	62	VAL	0	-0.041	-0.009	16.286	-0.022	-0.022	0.000	0.000	0.000	0.000
62	D	63	GLU	-1	-0.792	-0.837	18.730	-0.230	-0.230	0.000	0.000	0.000	0.000
63	D	64	PRO	0	-0.050	-0.027	19.982	-0.031	-0.031	0.000	0.000	0.000	0.000
64	D	65	PHE	0	0.019	-0.005	23.155	0.008	0.008	0.000	0.000	0.000	0.000
65	D	66	HIS	0	-0.021	-0.013	24.445	0.021	0.021	0.000	0.000	0.000	0.000
66	D	67	ALA	0	-0.029	-0.012	27.450	0.007	0.007	0.000	0.000	0.000	0.000
67	D	68	GLN	0	0.027	0.019	29.153	0.015	0.015	0.000	0.000	0.000	0.000
68	D	69	VAL	0	0.024	-0.013	31.441	0.004	0.004	0.000	0.000	0.000	0.000
69	D	70	GLY	0	0.020	0.017	33.076	0.007	0.007	0.000	0.000	0.000	0.000
70	D	71	SER	0	-0.023	0.003	31.246	0.011	0.011	0.000	0.000	0.000	0.000
71	D	72	LEU	0	-0.038	-0.027	29.973	-0.008	-0.008	0.000	0.000	0.000	0.000
72	D	73	TYR	0	0.020	0.009	24.569	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	74	ILE	0	-0.012	-0.008	21.333	0.012	0.012	0.000	0.000	0.000	0.000
74	D	75	VAL	0	-0.019	0.001	19.500	-0.020	-0.020	0.000	0.000	0.000	0.000
75	D	76	LEU	0	-0.027	-0.023	13.601	0.041	0.041	0.000	0.000	0.000	0.000
76	D	77	GLY	0	0.046	0.017	14.603	-0.061	-0.061	0.000	0.000	0.000	0.000
77	D	78	GLU	-1	-0.731	-0.793	11.833	-0.553	-0.553	0.000	0.000	0.000	0.000
78	D	79	LEU	0	-0.018	0.008	15.293	-0.011	-0.011	0.000	0.000	0.000	0.000
79	D	80	GLN	0	-0.067	-0.034	15.646	-0.082	-0.082	0.000	0.000	0.000	0.000
80	D	81	HIS	0	0.050	0.017	19.552	0.026	0.026	0.000	0.000	0.000	0.000
81	D	82	GLN	0	-0.022	-0.008	22.164	-0.027	-0.027	0.000	0.000	0.000	0.000
82	D	83	GLN	0	0.003	0.040	24.019	0.007	0.007	0.000	0.000	0.000	0.000
83	D	84	ASP	-1	-0.905	-0.993	27.406	-0.141	-0.141	0.000	0.000	0.000	0.000
84	D	85	ARG	1	0.853	0.936	28.851	0.159	0.159	0.000	0.000	0.000	0.000
85	D	86	GLY	0	0.051	0.028	28.159	0.004	0.004	0.000	0.000	0.000	0.000
86	D	87	SER	0	0.041	0.006	23.359	-0.016	-0.016	0.000	0.000	0.000	0.000
87	D	88	VAL	0	-0.062	-0.027	21.543	0.010	0.010	0.000	0.000	0.000	0.000
88	D	89	VAL	0	0.018	0.008	18.582	-0.020	-0.020	0.000	0.000	0.000	0.000
89	D	90	LYS	1	0.957	0.972	13.744	0.672	0.672	0.000	0.000	0.000	0.000
90	D	91	ALA	0	-0.006	0.001	15.860	-0.031	-0.031	0.000	0.000	0.000	0.000
91	D	92	ARG	1	0.794	0.839	10.555	0.565	0.565	0.000	0.000	0.000	0.000
92	D	93	VAL	0	-0.014	-0.013	14.581	-0.009	-0.009	0.000	0.000	0.000	0.000
93	D	94	LEU	0	0.000	0.007	17.101	0.026	0.026	0.000	0.000	0.000	0.000
94	D	95	THR	0	0.016	0.013	20.652	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	96	CYS	0	-0.029	-0.003	22.955	0.014	0.014	0.000	0.000	0.000	0.000
96	D	97	VAL	0	-0.005	-0.027	25.614	0.006	0.006	0.000	0.000	0.000	0.000
97	D	98	GLU	-1	-0.714	-0.838	28.339	-0.046	-0.046	0.000	0.000	0.000	0.000
98	D	99	GLY	0	-0.024	0.001	32.120	-0.002	-0.002	0.000	0.000	0.000	0.000
99	D	100	MET	0	-0.021	-0.012	28.056	0.009	0.009	0.000	0.000	0.000	0.000
100	D	101	ASN	0	0.014	0.008	31.758	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	102	LEU	0	0.030	0.007	30.510	0.005	0.005	0.000	0.000	0.000	0.000
102	D	103	PRO	0	0.072	0.025	32.079	0.004	0.004	0.000	0.000	0.000	0.000
103	D	104	LEU	0	0.010	0.013	31.919	0.006	0.006	0.000	0.000	0.000	0.000
104	D	105	LEU	0	-0.005	-0.001	25.494	0.009	0.009	0.000	0.000	0.000	0.000
105	D	106	GLU	-1	-0.877	-0.945	28.735	0.004	0.004	0.000	0.000	0.000	0.000
106	D	107	GLN	0	-0.003	-0.016	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
107	D	108	ALA	0	0.016	0.018	27.789	0.010	0.010	0.000	0.000	0.000	0.000
108	D	109	ILE	0	-0.043	-0.023	24.896	0.014	0.014	0.000	0.000	0.000	0.000
109	D	110	ARG	1	0.840	0.902	26.924	-0.011	-0.011	0.000	0.000	0.000	0.000
110	D	111	GLU	-1	-0.797	-0.878	29.517	0.077	0.077	0.000	0.000	0.000	0.000
111	D	112	GLN	0	-0.087	-0.036	21.972	0.015	0.015	0.000	0.000	0.000	0.000
112	D	113	ARG	1	0.704	0.793	24.287	-0.019	-0.019	0.000	0.000	0.000	0.000
113	D	114	LEU	0	0.048	0.031	26.361	0.009	0.009	0.000	0.000	0.000	0.000
114	D	115	TYR	0	0.084	0.058	25.016	0.024	0.024	0.000	0.000	0.000	0.000
115	D	116	LYS	1	0.886	0.934	19.744	-0.198	-0.198	0.000	0.000	0.000	0.000
116	D	117	GLN	0	-0.050	-0.033	25.588	0.008	0.008	0.000	0.000	0.000	0.000
117	D	118	GLU	-1	-0.942	-0.959	28.173	0.107	0.107	0.000	0.000	0.000	0.000
118	D	119	ARG	1	0.850	0.938	22.284	-0.266	-0.266	0.000	0.000	0.000	0.000

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