FMO DATABASE

FMODB ID: 8532Y

Calculation Name: 1JWI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JWI

Chain ID: B

ChEMBL ID:

UniProt ID: Q7LZK5

Base Structure: X-ray

Registration Date: 2023-09-20

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1072389.375084
FMO2-HF: Nuclear repulsion	1020381.876594
FMO2-HF: Total energy	-52007.49849
FMO2-MP2: Total energy	-52155.324125

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:3:GLY)

Summations of interaction energy for fragment #1(B:3:GLY)

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.
-0.631	0.722	0.006	-0.543	-0.816	0.001

Interaction energy analysis for fragmet #1(B:3:GLY)

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 : -0.002

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	B	5	LEU	0	0.042	0.024	3.831	-0.293	0.697	-0.003	-0.460	-0.528	0.001
4	B	6	PRO	0	0.048	0.006	6.548	0.501	0.501	0.000	0.000	0.000	0.000
5	B	7	ASP	-1	-0.895	-0.940	8.729	0.198	0.198	0.000	0.000	0.000	0.000
6	B	8	TRP	0	-0.034	-0.011	7.774	-0.181	-0.181	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.014	0.013	7.788	0.455	0.455	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.041	0.000	4.412	-0.821	-0.754	-0.001	-0.016	-0.049	0.000
9	B	11	TYR	0	-0.018	-0.030	6.395	-0.184	-0.184	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.936	0.973	8.815	-0.289	-0.289	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.048	0.035	6.426	-0.066	-0.066	0.000	0.000	0.000	0.000
12	B	14	HIS	0	-0.029	-0.021	7.352	-0.344	-0.344	0.000	0.000	0.000	0.000
13	B	16	TYR	0	-0.034	-0.056	7.791	-0.166	-0.166	0.000	0.000	0.000	0.000
14	B	17	LYS	1	0.885	0.939	11.193	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	18	VAL	0	0.016	0.013	13.663	-0.056	-0.056	0.000	0.000	0.000	0.000
16	B	19	PHE	0	0.037	0.008	15.689	0.014	0.014	0.000	0.000	0.000	0.000
17	B	20	LYS	1	0.960	0.978	19.986	-0.075	-0.075	0.000	0.000	0.000	0.000
18	B	21	VAL	0	-0.004	-0.006	22.356	0.000	0.000	0.000	0.000	0.000	0.000
19	B	22	GLU	-1	-0.814	-0.887	24.819	0.017	0.017	0.000	0.000	0.000	0.000
20	B	23	LYS	1	0.866	0.933	23.186	0.049	0.049	0.000	0.000	0.000	0.000
21	B	24	THR	0	0.021	0.005	27.566	0.003	0.003	0.000	0.000	0.000	0.000
22	B	25	TRP	0	0.011	0.000	25.192	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	26	ALA	0	0.051	0.018	25.499	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.813	-0.886	25.989	-0.050	-0.050	0.000	0.000	0.000	0.000
25	B	28	ALA	0	-0.011	0.008	22.420	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.703	-0.826	20.856	-0.167	-0.167	0.000	0.000	0.000	0.000
27	B	30	LYS	1	0.773	0.886	21.706	0.090	0.090	0.000	0.000	0.000	0.000
28	B	31	PHE	0	0.023	0.006	18.674	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	32	CYS	0	-0.054	-0.016	14.837	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	33	LYS	1	0.797	0.890	16.382	0.115	0.115	0.000	0.000	0.000	0.000
31	B	34	GLU	-1	-0.819	-0.888	18.617	-0.138	-0.138	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.057	-0.012	14.237	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	36	VAL	0	-0.002	0.000	10.120	-0.046	-0.046	0.000	0.000	0.000	0.000
34	B	37	ASN	0	0.057	0.029	12.443	0.101	0.101	0.000	0.000	0.000	0.000
35	B	38	GLY	0	-0.011	-0.006	12.383	-0.090	-0.090	0.000	0.000	0.000	0.000
36	B	39	GLY	0	-0.031	-0.005	14.073	0.011	0.011	0.000	0.000	0.000	0.000
37	B	40	HIS	1	0.830	0.892	14.822	0.249	0.249	0.000	0.000	0.000	0.000
38	B	41	LEU	0	0.015	0.005	16.618	0.005	0.005	0.000	0.000	0.000	0.000
39	B	42	MET	0	-0.008	0.001	15.910	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	43	SER	0	0.039	0.034	17.144	0.014	0.014	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.017	-0.016	16.969	0.006	0.006	0.000	0.000	0.000	0.000
42	B	45	ASN	0	-0.025	-0.029	16.840	-0.015	-0.015	0.000	0.000	0.000	0.000
43	B	46	SER	0	0.003	0.007	16.921	0.007	0.007	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.854	0.893	19.426	-0.076	-0.076	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.782	-0.898	17.706	0.076	0.076	0.000	0.000	0.000	0.000
46	B	49	GLU	-1	-0.791	-0.840	14.529	0.013	0.013	0.000	0.000	0.000	0.000
47	B	50	GLY	0	0.044	0.018	16.541	0.016	0.016	0.000	0.000	0.000	0.000
48	B	51	GLU	-1	-0.833	-0.885	19.711	0.120	0.120	0.000	0.000	0.000	0.000
49	B	52	PHE	0	-0.005	0.003	11.471	0.001	0.001	0.000	0.000	0.000	0.000
50	B	53	ILE	0	0.014	-0.005	14.568	0.024	0.024	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.034	-0.015	16.855	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	55	LYS	1	0.845	0.918	19.414	-0.130	-0.130	0.000	0.000	0.000	0.000
53	B	56	LEU	0	-0.012	0.004	13.619	0.003	0.003	0.000	0.000	0.000	0.000
54	B	57	ALA	0	0.005	-0.010	17.777	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.008	0.001	20.214	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	59	GLU	-1	-0.872	-0.939	21.242	0.208	0.208	0.000	0.000	0.000	0.000
57	B	60	LYS	1	0.843	0.913	17.707	-0.276	-0.276	0.000	0.000	0.000	0.000
58	B	61	MET	0	-0.040	-0.015	18.776	0.002	0.002	0.000	0.000	0.000	0.000
59	B	62	ARG	1	0.938	0.984	22.193	-0.130	-0.130	0.000	0.000	0.000	0.000
60	B	63	ILE	0	-0.026	-0.003	21.361	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	64	VAL	0	0.037	0.019	24.239	0.006	0.006	0.000	0.000	0.000	0.000
62	B	65	LEU	0	-0.013	-0.002	26.265	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	66	VAL	0	-0.012	-0.001	20.929	0.002	0.002	0.000	0.000	0.000	0.000
64	B	67	TRP	0	-0.036	-0.038	23.657	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	68	ILE	0	0.003	0.004	21.051	0.002	0.002	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.004	0.010	21.080	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	70	LEU	0	-0.054	-0.034	22.158	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	71	SER	0	-0.035	-0.045	25.637	0.006	0.006	0.000	0.000	0.000	0.000
69	B	72	HIS	0	0.011	0.006	29.007	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	73	PHE	0	0.070	0.031	32.209	0.003	0.003	0.000	0.000	0.000	0.000
71	B	74	TRP	0	0.089	0.020	35.850	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	75	ARG	1	0.887	0.955	36.611	0.043	0.043	0.000	0.000	0.000	0.000
73	B	76	ILE	0	-0.001	0.002	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	77	CYS	0	-0.025	0.018	36.430	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	78	PRO	0	0.011	0.012	36.916	0.001	0.001	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.007	-0.016	39.944	0.002	0.002	0.000	0.000	0.000	0.000
77	B	80	ARG	1	0.891	0.935	41.534	0.026	0.026	0.000	0.000	0.000	0.000
78	B	81	TRP	0	0.018	0.029	46.324	0.001	0.001	0.000	0.000	0.000	0.000
79	B	82	THR	0	-0.025	-0.031	49.801	0.000	0.000	0.000	0.000	0.000	0.000
80	B	83	ASP	-1	-0.837	-0.913	51.098	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	84	GLY	0	-0.027	-0.006	51.001	0.000	0.000	0.000	0.000	0.000	0.000
82	B	85	ALA	0	-0.015	0.005	52.063	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	86	ARG	1	0.874	0.905	48.175	0.026	0.026	0.000	0.000	0.000	0.000
84	B	87	LEU	0	0.002	0.014	44.919	0.001	0.001	0.000	0.000	0.000	0.000
85	B	88	ASP	-1	-0.825	-0.889	48.094	-0.026	-0.026	0.000	0.000	0.000	0.000
86	B	89	TYR	0	0.039	0.013	49.909	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.829	0.893	44.497	0.026	0.026	0.000	0.000	0.000	0.000
88	B	91	ALA	0	0.025	0.018	48.397	0.000	0.000	0.000	0.000	0.000	0.000
89	B	92	LEU	0	-0.019	-0.011	43.291	0.001	0.001	0.000	0.000	0.000	0.000
90	B	93	SER	0	-0.023	-0.008	39.847	0.000	0.000	0.000	0.000	0.000	0.000
91	B	94	ASP	-1	-0.894	-0.954	40.757	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	95	GLU	-1	-0.845	-0.924	37.235	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	96	PRO	0	-0.061	-0.025	33.154	0.001	0.001	0.000	0.000	0.000	0.000
94	B	97	ILE	0	-0.002	0.005	32.414	0.004	0.004	0.000	0.000	0.000	0.000
95	B	98	CYS	0	-0.026	0.019	28.881	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	99	PHE	0	0.033	0.009	27.034	0.006	0.006	0.000	0.000	0.000	0.000
97	B	100	VAL	0	-0.010	0.005	25.910	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	101	ALA	0	0.013	0.006	23.154	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	102	GLU	-1	-0.761	-0.882	25.292	0.060	0.060	0.000	0.000	0.000	0.000
100	B	103	SER	0	-0.013	-0.028	23.457	0.000	0.000	0.000	0.000	0.000	0.000
101	B	104	PHE	0	-0.005	0.001	24.674	0.015	0.015	0.000	0.000	0.000	0.000
102	B	105	HIS	0	-0.030	-0.039	26.813	0.005	0.005	0.000	0.000	0.000	0.000
103	B	106	ASN	0	0.027	0.015	22.892	0.009	0.009	0.000	0.000	0.000	0.000
104	B	107	LYS	1	0.883	0.963	24.843	-0.050	-0.050	0.000	0.000	0.000	0.000
105	B	108	TRP	0	0.009	-0.014	22.587	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	109	ILE	0	-0.009	-0.003	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	110	GLN	0	0.013	0.015	30.192	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	111	TRP	0	0.007	-0.009	30.789	0.006	0.006	0.000	0.000	0.000	0.000
109	B	112	THR	0	0.048	0.015	32.636	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	114	ASN	0	0.007	-0.015	31.526	0.001	0.001	0.000	0.000	0.000	0.000
111	B	115	ARG	1	0.921	0.970	32.455	0.004	0.004	0.000	0.000	0.000	0.000
112	B	116	LYS	1	0.914	0.952	30.285	0.018	0.018	0.000	0.000	0.000	0.000
113	B	117	LYS	1	0.828	0.895	27.147	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	118	SER	0	0.030	0.025	23.588	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	119	PHE	0	-0.022	-0.014	19.347	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	120	VAL	0	0.043	0.013	15.551	0.021	0.021	0.000	0.000	0.000	0.000
117	B	122	LYS	1	0.837	0.910	12.130	0.162	0.162	0.000	0.000	0.000	0.000
118	B	123	TYR	0	0.070	0.033	5.759	0.252	0.252	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.970	0.987	8.713	0.583	0.583	0.000	0.000	0.000	0.000
120	B	125	VAL	0	0.001	0.009	3.276	-0.259	0.037	0.010	-0.067	-0.239	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLY)