FMO DATABASE

FMODB ID: 17Z4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1067851.478533
FMO2-HF: Nuclear repulsion	1015845.226695
FMO2-HF: Total energy	-52006.251838
FMO2-MP2: Total energy	-52153.990857

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.
-0.315	0.91	-0.006	-0.509	-0.712	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 : 0.014 / q_NPA : -0.003

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	0.036	0.027	3.799	-0.210	0.724	-0.007	-0.444	-0.483	0.001
4	B	6	PRO	0	0.049	0.000	6.804	0.541	0.541	0.000	0.000	0.000	0.000
5	B	7	ASP	-1	-0.900	-0.947	8.893	0.273	0.273	0.000	0.000	0.000	0.000
6	B	8	TRP	0	-0.068	-0.025	7.588	-0.250	-0.250	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.037	-0.019	7.669	0.550	0.550	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.054	0.011	4.163	-0.767	-0.688	-0.001	-0.019	-0.060	0.000
9	B	11	TYR	0	0.004	-0.006	6.097	-0.130	-0.130	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.957	0.975	8.438	-0.193	-0.193	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.043	0.024	6.102	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	14	HIS	0	-0.021	-0.008	6.979	-0.261	-0.261	0.000	0.000	0.000	0.000
13	B	16	TYR	0	-0.057	-0.092	7.349	-0.143	-0.143	0.000	0.000	0.000	0.000
14	B	17	LYS	1	0.962	1.001	10.482	-0.059	-0.059	0.000	0.000	0.000	0.000
15	B	18	VAL	0	0.000	0.009	13.054	-0.063	-0.063	0.000	0.000	0.000	0.000
16	B	19	PHE	0	0.014	-0.006	15.625	0.020	0.020	0.000	0.000	0.000	0.000
17	B	20	LYS	1	1.012	0.992	19.403	-0.107	-0.107	0.000	0.000	0.000	0.000
18	B	21	VAL	0	-0.019	0.001	22.240	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	22	GLU	-1	-0.910	-0.958	24.156	0.032	0.032	0.000	0.000	0.000	0.000
20	B	23	LYS	1	0.897	0.957	23.462	0.008	0.008	0.000	0.000	0.000	0.000
21	B	24	THR	0	0.060	0.045	27.362	0.002	0.002	0.000	0.000	0.000	0.000
22	B	25	TRP	0	0.010	0.002	24.858	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	26	ALA	0	0.027	0.000	25.536	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.890	-0.950	26.026	-0.039	-0.039	0.000	0.000	0.000	0.000
25	B	28	ALA	0	-0.050	-0.021	22.393	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.706	-0.852	21.215	-0.124	-0.124	0.000	0.000	0.000	0.000
27	B	30	LYS	1	0.897	0.950	21.178	0.065	0.065	0.000	0.000	0.000	0.000
28	B	31	PHE	0	0.012	-0.010	18.242	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	32	CYS	0	-0.056	-0.002	14.561	-0.027	-0.027	0.000	0.000	0.000	0.000
30	B	33	LYS	1	0.879	0.941	16.786	0.092	0.092	0.000	0.000	0.000	0.000
31	B	34	GLU	-1	-1.005	-1.002	18.248	-0.145	-0.145	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.004	0.040	14.375	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	36	VAL	0	0.007	-0.001	10.377	-0.037	-0.037	0.000	0.000	0.000	0.000
34	B	37	ASN	0	0.027	0.017	12.974	0.088	0.088	0.000	0.000	0.000	0.000
35	B	38	GLY	0	-0.012	-0.010	12.603	-0.080	-0.080	0.000	0.000	0.000	0.000
36	B	39	GLY	0	-0.020	-0.002	14.070	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	40	HIS	1	0.797	0.870	14.960	0.217	0.217	0.000	0.000	0.000	0.000
38	B	41	LEU	0	0.035	0.019	16.348	0.008	0.008	0.000	0.000	0.000	0.000
39	B	42	MET	0	-0.020	-0.004	15.635	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	43	SER	0	0.003	0.024	16.427	0.007	0.007	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.018	-0.017	16.755	0.004	0.004	0.000	0.000	0.000	0.000
42	B	45	ASN	0	0.023	0.000	16.767	0.011	0.011	0.000	0.000	0.000	0.000
43	B	46	SER	0	0.006	0.010	17.062	0.003	0.003	0.000	0.000	0.000	0.000
44	B	47	ARG	1	1.009	1.006	19.326	-0.048	-0.048	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.861	-0.944	17.072	0.041	0.041	0.000	0.000	0.000	0.000
46	B	49	GLU	-1	-0.816	-0.851	13.851	-0.024	-0.024	0.000	0.000	0.000	0.000
47	B	50	GLY	0	0.013	0.000	16.023	0.021	0.021	0.000	0.000	0.000	0.000
48	B	51	GLU	-1	-0.942	-0.978	19.035	0.100	0.100	0.000	0.000	0.000	0.000
49	B	52	PHE	0	0.000	0.000	10.625	0.012	0.012	0.000	0.000	0.000	0.000
50	B	53	ILE	0	0.021	-0.006	14.540	0.034	0.034	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.040	-0.035	16.432	0.007	0.007	0.000	0.000	0.000	0.000
52	B	55	LYS	1	0.919	0.974	18.099	-0.125	-0.125	0.000	0.000	0.000	0.000
53	B	56	LEU	0	-0.009	0.008	13.081	0.011	0.011	0.000	0.000	0.000	0.000
54	B	57	ALA	0	0.010	-0.010	17.061	0.002	0.002	0.000	0.000	0.000	0.000
55	B	58	LEU	0	0.010	0.017	19.603	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	59	GLU	-1	-0.954	-0.978	20.636	0.180	0.180	0.000	0.000	0.000	0.000
57	B	60	LYS	1	0.914	0.966	16.742	-0.301	-0.301	0.000	0.000	0.000	0.000
58	B	61	MET	0	-0.040	-0.021	18.631	0.001	0.001	0.000	0.000	0.000	0.000
59	B	62	ARG	1	0.925	0.982	21.512	-0.130	-0.130	0.000	0.000	0.000	0.000
60	B	63	ILE	0	-0.018	-0.008	21.030	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	64	VAL	0	0.044	0.021	23.869	0.005	0.005	0.000	0.000	0.000	0.000
62	B	65	LEU	0	-0.027	0.004	25.818	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	66	VAL	0	-0.012	0.009	20.537	0.003	0.003	0.000	0.000	0.000	0.000
64	B	67	TRP	0	-0.042	-0.034	23.026	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	68	ILE	0	-0.001	0.005	20.874	0.003	0.003	0.000	0.000	0.000	0.000
66	B	69	GLY	0	-0.019	0.002	20.754	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	70	LEU	0	-0.025	-0.025	22.145	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	71	SER	0	-0.026	-0.031	25.491	0.006	0.006	0.000	0.000	0.000	0.000
69	B	72	HIS	0	0.007	0.010	28.818	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	73	PHE	0	0.101	0.044	32.023	0.003	0.003	0.000	0.000	0.000	0.000
71	B	74	TRP	0	0.104	0.024	35.676	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	75	ARG	1	0.894	0.961	35.980	0.037	0.037	0.000	0.000	0.000	0.000
73	B	76	ILE	0	-0.044	-0.016	32.764	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	77	CYS	0	-0.029	0.007	35.994	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	78	PRO	0	-0.003	-0.002	37.094	0.001	0.001	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.013	-0.005	40.078	0.002	0.002	0.000	0.000	0.000	0.000
77	B	80	ARG	1	0.930	0.952	41.590	0.026	0.026	0.000	0.000	0.000	0.000
78	B	81	TRP	0	0.030	0.037	45.980	0.001	0.001	0.000	0.000	0.000	0.000
79	B	82	THR	0	-0.008	-0.021	49.474	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	83	ASP	-1	-0.859	-0.930	50.786	-0.014	-0.014	0.000	0.000	0.000	0.000
81	B	84	GLY	0	-0.039	-0.011	51.321	0.000	0.000	0.000	0.000	0.000	0.000
82	B	85	ALA	0	-0.001	0.017	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	86	ARG	1	0.974	0.968	46.982	0.024	0.024	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.038	-0.020	44.885	0.001	0.001	0.000	0.000	0.000	0.000
85	B	88	ASP	-1	-0.905	-0.945	48.380	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	89	TYR	0	-0.010	-0.012	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.899	0.950	43.504	0.023	0.023	0.000	0.000	0.000	0.000
88	B	91	ALA	0	0.031	0.019	48.339	0.000	0.000	0.000	0.000	0.000	0.000
89	B	92	LEU	0	-0.034	-0.019	42.638	0.001	0.001	0.000	0.000	0.000	0.000
90	B	93	SER	0	0.026	0.021	39.842	0.000	0.000	0.000	0.000	0.000	0.000
91	B	94	ASP	-1	-0.942	-0.975	40.864	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	95	GLU	-1	-0.890	-0.948	37.037	-0.023	-0.023	0.000	0.000	0.000	0.000
93	B	96	PRO	0	-0.117	-0.058	32.660	0.000	0.000	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.003	0.005	32.389	0.004	0.004	0.000	0.000	0.000	0.000
95	B	98	CYS	0	0.014	0.002	28.592	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	99	PHE	0	0.034	0.011	26.783	0.005	0.005	0.000	0.000	0.000	0.000
97	B	100	VAL	0	-0.019	0.001	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	101	ALA	0	-0.003	-0.002	22.648	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	102	GLU	-1	-0.785	-0.915	24.750	0.056	0.056	0.000	0.000	0.000	0.000
100	B	103	SER	0	-0.030	-0.060	23.339	0.000	0.000	0.000	0.000	0.000	0.000
101	B	104	PHE	0	-0.054	-0.009	24.401	0.010	0.010	0.000	0.000	0.000	0.000
102	B	105	HIS	0	-0.002	-0.014	26.804	0.004	0.004	0.000	0.000	0.000	0.000
103	B	106	ASN	0	-0.010	0.014	22.775	0.005	0.005	0.000	0.000	0.000	0.000
104	B	107	LYS	1	0.922	0.973	24.602	-0.036	-0.036	0.000	0.000	0.000	0.000
105	B	108	TRP	0	0.016	-0.009	22.634	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	109	ILE	0	-0.010	-0.002	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	110	GLN	0	0.019	0.011	30.062	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	111	TRP	0	-0.008	-0.022	30.663	0.006	0.006	0.000	0.000	0.000	0.000
109	B	112	THR	0	0.009	0.010	32.518	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	114	ASN	0	0.031	0.015	31.174	0.001	0.001	0.000	0.000	0.000	0.000
111	B	115	ARG	1	0.960	0.988	32.079	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	116	LYS	1	0.967	0.981	29.634	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	117	LYS	1	0.965	0.984	26.336	-0.023	-0.023	0.000	0.000	0.000	0.000
114	B	118	SER	0	0.023	0.028	22.700	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	119	PHE	0	-0.009	-0.019	19.348	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	120	VAL	0	0.047	0.025	15.040	0.022	0.022	0.000	0.000	0.000	0.000
117	B	122	LYS	1	0.866	0.910	11.628	0.180	0.180	0.000	0.000	0.000	0.000
118	B	123	TYR	0	0.048	0.023	6.044	0.248	0.248	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.960	0.984	8.905	0.453	0.453	0.000	0.000	0.000	0.000
120	B	125	VAL	0	0.005	0.016	3.667	-0.195	0.017	0.002	-0.046	-0.169	0.000

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