FMO DATABASE

FMODB ID: JLJ39

Calculation Name: 1JWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JWI

Chain ID: A

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1030232.179923
FMO2-HF: Nuclear repulsion	979475.436555
FMO2-HF: Total energy	-50756.743368
FMO2-MP2: Total energy	-50901.477041

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(A:4:CYS)

Summations of interaction energy for fragment #1(A:4:CYS)

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.
-46.892	-46.699	37.423	-16.287	-21.33	-0.001

Interaction energy analysis for fragmet #1(A:4:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.038

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	A	6	PRO	0	0.012	-0.006	3.465	-2.343	-0.839	0.057	-0.740	-0.821	0.001
4	A	7	ASP	-1	-0.834	-0.889	5.836	-1.617	-1.617	0.000	0.000	0.000	0.000
5	A	8	TRP	0	-0.017	-0.005	2.234	-2.111	-0.081	2.119	-1.135	-3.014	-0.007
6	A	9	SER	0	-0.019	-0.010	3.800	-0.668	-0.004	0.015	-0.200	-0.478	-0.001
7	A	10	SER	0	0.023	-0.001	2.328	-4.495	-2.521	10.106	-5.470	-6.611	-0.003
8	A	11	TYR	0	0.002	-0.003	1.780	-14.609	-21.590	11.991	-1.775	-3.235	0.048
9	A	12	LYS	1	0.863	0.910	3.323	-4.417	-3.786	0.191	-0.035	-0.788	0.000
10	A	13	GLY	0	0.017	0.010	3.806	-3.211	-1.668	-0.020	-0.917	-0.606	-0.004
13	A	17	LYS	1	0.820	0.905	3.823	1.030	3.656	-0.030	-1.388	-1.209	0.007
14	A	18	VAL	0	0.008	0.010	6.604	-0.175	-0.175	0.000	0.000	0.000	0.000
15	A	19	PHE	0	-0.003	-0.015	8.442	0.243	0.243	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.932	0.941	12.422	0.464	0.464	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.841	0.961	14.565	1.236	1.236	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.034	0.008	16.975	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.026	-0.014	19.200	0.014	0.014	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.039	-0.029	20.004	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	25	TRP	0	0.061	0.031	16.850	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.791	-0.906	17.766	-0.954	-0.954	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.911	-0.934	18.143	-0.885	-0.885	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.023	-0.010	15.026	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.711	-0.844	13.068	-2.504	-2.504	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.824	0.897	13.386	0.741	0.741	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.048	0.021	11.742	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	32	CYS	0	-0.064	0.011	7.200	0.044	0.044	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.017	0.008	9.244	-0.414	-0.414	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.945	-0.973	11.083	-1.409	-1.409	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.119	-0.066	7.532	0.117	0.117	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.043	-0.025	6.794	-0.509	-0.509	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.014	-0.013	6.774	-1.216	-1.216	0.000	0.000	0.000	0.000
34	A	38	HIS	1	0.805	0.879	7.580	3.807	3.807	0.000	0.000	0.000	0.000
35	A	39	LEU	0	0.031	0.026	8.631	-0.700	-0.700	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.047	-0.031	8.361	-0.234	-0.234	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.039	0.033	8.937	0.347	0.347	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.043	-0.041	9.315	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.881	-0.941	10.521	-0.978	-0.978	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.005	0.002	11.267	0.318	0.318	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.881	0.914	13.361	-0.313	-0.313	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.844	-0.914	11.940	1.447	1.447	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.780	-0.842	7.197	-1.661	-1.661	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.011	-0.006	10.395	0.136	0.136	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.795	-0.879	13.122	0.530	0.530	0.000	0.000	0.000	0.000
46	A	50	PHE	0	-0.050	-0.013	5.936	0.483	0.483	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.037	0.009	8.947	0.062	0.062	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.005	-0.006	10.789	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.931	0.987	12.459	-1.658	-1.658	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.012	-0.006	6.997	-0.154	-0.154	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.026	0.014	11.148	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.036	-0.010	13.618	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.056	-0.033	13.817	0.100	0.100	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.046	-0.012	12.338	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.043	-0.009	14.894	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.062	-0.029	17.704	0.016	0.016	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.938	0.970	19.884	0.072	0.072	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.050	0.033	19.363	0.009	0.009	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.043	-0.040	22.954	0.003	0.003	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.009	0.007	20.764	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.752	-0.841	20.650	-0.280	-0.280	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.027	-0.030	15.220	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	67	TRP	0	-0.011	0.006	16.067	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.001	-0.008	13.226	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.004	-0.014	12.855	0.082	0.082	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.043	-0.004	14.132	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.801	0.868	17.331	0.878	0.878	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.806	-0.875	20.648	-0.485	-0.485	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.815	-0.901	22.133	-0.802	-0.802	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.044	-0.023	25.053	0.034	0.034	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.923	0.946	28.796	0.363	0.363	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.062	-0.027	31.011	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	GLN	0	-0.008	-0.012	31.455	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.003	-0.004	31.499	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	79	CYS	0	0.010	-0.007	29.782	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.019	0.015	31.631	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.019	0.010	34.352	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.042	-0.037	36.618	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	TRP	0	0.034	0.035	39.765	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.020	-0.006	42.393	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.913	-0.926	44.075	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.002	0.001	44.423	0.005	0.005	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.076	-0.044	45.040	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	88	SER	0	-0.001	-0.031	41.451	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.019	0.021	37.849	0.008	0.008	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.050	-0.026	39.342	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.047	-0.028	40.248	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.742	-0.872	35.901	-0.310	-0.310	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.030	-0.020	39.800	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.013	-0.010	33.840	0.013	0.013	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.954	-0.966	36.623	-0.243	-0.243	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.897	-0.962	31.017	-0.347	-0.347	0.000	0.000	0.000	0.000
93	A	97	PRO	0	-0.072	-0.033	30.268	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.032	-0.029	27.207	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.820	0.900	25.501	0.469	0.469	0.000	0.000	0.000	0.000
96	A	100	CYS	0	-0.075	-0.027	20.761	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.067	0.029	19.187	0.064	0.064	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.010	0.005	17.761	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.088	-0.046	13.774	0.085	0.085	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.696	-0.848	18.348	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	105	VAL	0	-0.024	-0.020	21.813	0.069	0.069	0.000	0.000	0.000	0.000
102	A	106	HIS	1	0.856	0.930	22.734	0.224	0.224	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.030	-0.020	23.220	0.030	0.030	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.978	-0.989	21.277	0.187	0.187	0.000	0.000	0.000	0.000
105	A	109	TYR	0	-0.108	-0.074	16.891	0.070	0.070	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.892	0.964	16.961	-0.339	-0.339	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.049	-0.029	19.506	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	112	TRP	0	-0.006	-0.021	15.176	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	113	THR	0	0.030	0.017	20.859	0.053	0.053	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.896	-0.909	22.487	-0.417	-0.417	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.004	-0.010	21.945	0.033	0.033	0.000	0.000	0.000	0.000
112	A	116	PRO	0	0.090	0.049	25.104	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	118	GLY	0	-0.007	-0.011	23.431	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.850	-0.913	24.449	-0.414	-0.414	0.000	0.000	0.000	0.000
115	A	120	LYS	1	0.870	0.927	22.335	0.522	0.522	0.000	0.000	0.000	0.000
116	A	121	ASN	0	0.019	0.005	19.570	0.098	0.098	0.000	0.000	0.000	0.000
117	A	122	PRO	0	-0.030	0.000	15.903	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.016	-0.004	12.128	0.016	0.016	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.002	0.006	8.123	0.043	0.043	0.000	0.000	0.000	0.000
120	A	126	LYS	1	0.850	0.912	4.251	4.131	4.386	-0.002	-0.073	-0.180	0.000
121	A	127	SER	0	0.049	0.032	1.760	-12.370	-16.423	12.996	-4.554	-4.388	-0.042

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:CYS)