FMO DATABASE

FMODB ID: G69N1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1069266.546889
FMO2-HF: Nuclear repulsion	1017259.418574
FMO2-HF: Total energy	-52007.128315
FMO2-MP2: Total energy	-52154.879865

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.
-0.289	0.983	-0.003	-0.525	-0.746	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 : 0.016 / q_NPA : -0.004

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	5	LEU	0	0.044	0.030	3.799	-0.093	0.834	-0.007	-0.443	-0.477	0.001
4	B	6	PRO	0	0.054	0.001	6.803	0.530	0.530	0.000	0.000	0.000	0.000
5	B	7	ASP	-1	-0.894	-0.941	8.892	0.268	0.268	0.000	0.000	0.000	0.000
6	B	8	TRP	0	-0.039	-0.006	7.545	-0.261	-0.261	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.006	0.000	7.633	0.508	0.508	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.019	-0.004	4.085	-0.835	-0.751	-0.001	-0.021	-0.063	0.000
9	B	11	TYR	0	-0.005	-0.010	6.067	-0.101	-0.101	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.934	0.970	8.426	-0.190	-0.190	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.041	0.027	6.114	-0.019	-0.019	0.000	0.000	0.000	0.000
12	B	14	HIS	0	-0.011	-0.001	6.988	-0.273	-0.273	0.000	0.000	0.000	0.000
13	B	16	TYR	0	-0.044	-0.070	7.313	-0.120	-0.120	0.000	0.000	0.000	0.000
14	B	17	LYS	1	0.909	0.960	10.437	-0.093	-0.093	0.000	0.000	0.000	0.000
15	B	18	VAL	0	0.003	0.009	13.007	-0.062	-0.062	0.000	0.000	0.000	0.000
16	B	19	PHE	0	0.015	-0.004	15.407	0.021	0.021	0.000	0.000	0.000	0.000
17	B	20	LYS	1	1.020	0.994	19.356	-0.098	-0.098	0.000	0.000	0.000	0.000
18	B	21	VAL	0	-0.014	0.001	22.213	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	22	GLU	-1	-0.821	-0.905	24.109	0.027	0.027	0.000	0.000	0.000	0.000
20	B	23	LYS	1	0.882	0.959	23.070	0.019	0.019	0.000	0.000	0.000	0.000
21	B	24	THR	0	-0.005	-0.018	27.317	0.002	0.002	0.000	0.000	0.000	0.000
22	B	25	TRP	0	0.013	0.001	24.936	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	26	ALA	0	0.039	0.006	25.497	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.850	-0.902	25.987	-0.041	-0.041	0.000	0.000	0.000	0.000
25	B	28	ALA	0	-0.033	-0.017	22.384	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.715	-0.851	20.752	-0.142	-0.142	0.000	0.000	0.000	0.000
27	B	30	LYS	1	0.801	0.894	21.141	0.073	0.073	0.000	0.000	0.000	0.000
28	B	31	PHE	0	0.018	-0.007	18.619	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	32	CYS	0	-0.056	-0.003	14.524	-0.027	-0.027	0.000	0.000	0.000	0.000
30	B	33	LYS	1	0.899	0.954	16.786	0.097	0.097	0.000	0.000	0.000	0.000
31	B	34	GLU	-1	-0.891	-0.921	18.248	-0.120	-0.120	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.054	0.001	14.276	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	36	VAL	0	0.001	-0.002	10.340	-0.036	-0.036	0.000	0.000	0.000	0.000
34	B	37	ASN	0	0.036	0.019	13.006	0.083	0.083	0.000	0.000	0.000	0.000
35	B	38	GLY	0	0.004	0.003	12.603	-0.084	-0.084	0.000	0.000	0.000	0.000
36	B	39	GLY	0	-0.026	-0.005	14.038	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	40	HIS	1	0.796	0.866	14.928	0.232	0.232	0.000	0.000	0.000	0.000
38	B	41	LEU	0	0.034	0.014	16.313	0.006	0.006	0.000	0.000	0.000	0.000
39	B	42	MET	0	-0.008	0.002	15.451	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	43	SER	0	0.017	0.028	16.409	0.008	0.008	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.029	-0.024	16.732	0.002	0.002	0.000	0.000	0.000	0.000
42	B	45	ASN	0	0.014	-0.009	17.041	0.006	0.006	0.000	0.000	0.000	0.000
43	B	46	SER	0	0.014	0.011	17.069	0.003	0.003	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.872	0.919	19.314	-0.047	-0.047	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.807	-0.914	17.150	0.036	0.036	0.000	0.000	0.000	0.000
46	B	49	GLU	-1	-0.789	-0.842	14.193	-0.047	-0.047	0.000	0.000	0.000	0.000
47	B	50	GLY	0	0.018	0.000	16.008	0.021	0.021	0.000	0.000	0.000	0.000
48	B	51	GLU	-1	-0.871	-0.926	19.014	0.093	0.093	0.000	0.000	0.000	0.000
49	B	52	PHE	0	-0.023	-0.009	10.758	0.015	0.015	0.000	0.000	0.000	0.000
50	B	53	ILE	0	0.017	-0.007	14.431	0.033	0.033	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.029	-0.024	16.401	0.007	0.007	0.000	0.000	0.000	0.000
52	B	55	LYS	1	0.883	0.958	18.347	-0.112	-0.112	0.000	0.000	0.000	0.000
53	B	56	LEU	0	-0.004	0.010	12.929	0.008	0.008	0.000	0.000	0.000	0.000
54	B	57	ALA	0	0.019	-0.005	17.026	0.002	0.002	0.000	0.000	0.000	0.000
55	B	58	LEU	0	0.002	0.011	19.564	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	59	GLU	-1	-0.865	-0.925	20.541	0.193	0.193	0.000	0.000	0.000	0.000
57	B	60	LYS	1	0.842	0.914	16.767	-0.265	-0.265	0.000	0.000	0.000	0.000
58	B	61	MET	0	-0.042	-0.015	18.320	0.004	0.004	0.000	0.000	0.000	0.000
59	B	62	ARG	1	0.923	0.978	21.469	-0.131	-0.131	0.000	0.000	0.000	0.000
60	B	63	ILE	0	-0.020	-0.010	21.038	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	64	VAL	0	0.032	0.017	23.830	0.004	0.004	0.000	0.000	0.000	0.000
62	B	65	LEU	0	-0.003	0.020	25.798	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	66	VAL	0	-0.011	0.003	20.374	0.003	0.003	0.000	0.000	0.000	0.000
64	B	67	TRP	0	-0.037	-0.029	23.060	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	68	ILE	0	0.001	0.006	20.593	0.002	0.002	0.000	0.000	0.000	0.000
66	B	69	GLY	0	-0.013	-0.001	20.726	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	70	LEU	0	-0.046	-0.023	22.115	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	71	SER	0	-0.021	-0.043	25.464	0.007	0.007	0.000	0.000	0.000	0.000
69	B	72	HIS	0	0.001	0.011	28.789	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	73	PHE	0	0.111	0.046	31.996	0.003	0.003	0.000	0.000	0.000	0.000
71	B	74	TRP	0	0.104	0.024	35.649	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	75	ARG	1	0.871	0.953	36.181	0.041	0.041	0.000	0.000	0.000	0.000
73	B	76	ILE	0	-0.024	-0.015	32.570	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	77	CYS	0	-0.023	0.015	35.975	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	78	PRO	0	-0.007	-0.006	37.012	0.001	0.001	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.015	-0.006	40.062	0.002	0.002	0.000	0.000	0.000	0.000
77	B	80	ARG	1	0.934	0.956	41.573	0.029	0.029	0.000	0.000	0.000	0.000
78	B	81	TRP	0	0.024	0.030	45.964	0.001	0.001	0.000	0.000	0.000	0.000
79	B	82	THR	0	-0.002	-0.017	49.457	0.000	0.000	0.000	0.000	0.000	0.000
80	B	83	ASP	-1	-0.868	-0.936	50.771	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	84	GLY	0	-0.033	-0.007	51.306	0.000	0.000	0.000	0.000	0.000	0.000
82	B	85	ALA	0	-0.008	0.014	52.071	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	86	ARG	1	0.909	0.932	47.847	0.026	0.026	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.022	-0.008	44.907	0.001	0.001	0.000	0.000	0.000	0.000
85	B	88	ASP	-1	-0.837	-0.898	48.359	-0.025	-0.025	0.000	0.000	0.000	0.000
86	B	89	TYR	0	0.029	0.010	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.846	0.905	43.981	0.026	0.026	0.000	0.000	0.000	0.000
88	B	91	ALA	0	0.027	0.019	48.307	0.000	0.000	0.000	0.000	0.000	0.000
89	B	92	LEU	0	-0.024	-0.011	42.726	0.001	0.001	0.000	0.000	0.000	0.000
90	B	93	SER	0	0.026	0.014	40.254	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	94	ASP	-1	-0.918	-0.963	40.815	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	95	GLU	-1	-0.919	-0.967	36.686	-0.026	-0.026	0.000	0.000	0.000	0.000
93	B	96	PRO	0	-0.093	-0.040	32.608	0.000	0.000	0.000	0.000	0.000	0.000
94	B	97	ILE	0	-0.005	0.001	32.445	0.004	0.004	0.000	0.000	0.000	0.000
95	B	98	CYS	0	0.021	0.025	28.578	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	99	PHE	0	0.033	0.011	26.772	0.005	0.005	0.000	0.000	0.000	0.000
97	B	100	VAL	0	-0.008	0.004	25.422	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	101	ALA	0	-0.004	-0.001	22.606	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	102	GLU	-1	-0.765	-0.897	24.715	0.051	0.051	0.000	0.000	0.000	0.000
100	B	103	SER	0	-0.024	-0.052	23.305	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	104	PHE	0	-0.029	-0.009	24.371	0.010	0.010	0.000	0.000	0.000	0.000
102	B	105	HIS	0	-0.037	-0.031	26.778	0.002	0.002	0.000	0.000	0.000	0.000
103	B	106	ASN	0	0.001	0.006	22.564	0.007	0.007	0.000	0.000	0.000	0.000
104	B	107	LYS	1	0.919	0.979	24.576	-0.037	-0.037	0.000	0.000	0.000	0.000
105	B	108	TRP	0	0.008	-0.016	22.583	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	109	ILE	0	-0.011	-0.002	27.610	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	110	GLN	0	0.012	0.014	30.029	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	111	TRP	0	-0.003	-0.015	30.570	0.006	0.006	0.000	0.000	0.000	0.000
109	B	112	THR	0	0.009	-0.002	32.482	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	114	ASN	0	0.005	0.008	31.134	0.002	0.002	0.000	0.000	0.000	0.000
111	B	115	ARG	1	0.973	0.995	32.082	0.000	0.000	0.000	0.000	0.000	0.000
112	B	116	LYS	1	0.973	0.986	29.599	0.003	0.003	0.000	0.000	0.000	0.000
113	B	117	LYS	1	0.838	0.903	26.368	-0.020	-0.020	0.000	0.000	0.000	0.000
114	B	118	SER	0	0.037	0.036	22.621	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	119	PHE	0	-0.015	-0.020	19.071	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	120	VAL	0	0.045	0.021	14.952	0.022	0.022	0.000	0.000	0.000	0.000
117	B	122	LYS	1	0.848	0.900	11.590	0.193	0.193	0.000	0.000	0.000	0.000
118	B	123	TYR	0	0.057	0.024	6.078	0.223	0.223	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.968	0.987	8.880	0.473	0.473	0.000	0.000	0.000	0.000
120	B	125	VAL	0	0.004	0.011	3.443	-0.238	0.023	0.005	-0.061	-0.206	0.000

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