FMO DATABASE

FMODB ID: 148RZ

Calculation Name: 2GUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P54332

Base Structure: X-ray

Registration Date: 2023-06-19

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1216160.494933
FMO2-HF: Nuclear repulsion	1161420.42376
FMO2-HF: Total energy	-54740.071173
FMO2-MP2: Total energy	-54898.368593

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:5:ALA)

Summations of interaction energy for fragment #1(A:5:ALA)

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.
-10.483	-6.824	0.153	-1.732	-2.08	0.004

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.013

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	A	7	ASN	0	-0.098	-0.040	2.875	-2.754	0.012	0.138	-1.340	-1.563	0.007
4	A	8	THR	0	-0.030	-0.053	4.394	-0.984	-0.743	-0.001	-0.024	-0.216	0.000
5	A	9	ILE	0	0.002	-0.008	5.955	0.559	0.559	0.000	0.000	0.000	0.000
6	A	10	SER	0	0.007	-0.014	9.744	-0.116	-0.116	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.027	0.005	12.461	0.104	0.104	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.820	0.893	16.268	0.362	0.362	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.778	-0.875	19.467	-0.173	-0.173	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.050	0.033	21.074	0.021	0.021	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.717	0.849	21.983	0.181	0.181	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.003	0.016	21.970	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.009	-0.011	24.028	0.009	0.009	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.044	0.008	25.921	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.904	-0.955	28.408	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	20	GLY	0	-0.029	-0.012	30.447	0.008	0.008	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.987	-0.978	31.839	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.886	-0.945	28.384	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.048	-0.009	26.784	0.004	0.004	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.004	-0.016	25.568	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	HIS	0	-0.097	-0.049	25.747	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.016	0.014	19.499	0.001	0.001	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.825	0.903	21.131	0.199	0.199	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.016	-0.004	15.768	0.029	0.029	0.000	0.000	0.000	0.000
25	A	29	PHE	0	-0.011	0.005	13.106	0.016	0.016	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.839	-0.884	7.344	-1.887	-1.887	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.000	0.001	9.437	0.039	0.039	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.048	-0.030	3.338	-2.703	-2.051	0.016	-0.368	-0.301	-0.003
29	A	33	VAL	0	0.003	0.018	6.324	0.277	0.277	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.841	-0.924	6.305	0.117	0.117	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.843	0.926	6.533	-1.337	-1.337	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.011	-0.015	8.160	0.114	0.114	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.885	0.934	11.111	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.017	-0.006	13.628	0.080	0.080	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.753	-0.850	13.174	0.300	0.300	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.034	-0.004	12.496	0.141	0.141	0.000	0.000	0.000	0.000
37	A	41	ASN	0	-0.021	-0.036	10.964	0.266	0.266	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.062	0.029	10.090	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	43	MET	0	0.044	0.056	7.436	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.042	0.016	10.971	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.762	0.847	13.208	-0.374	-0.374	0.000	0.000	0.000	0.000
42	A	46	ARG	0	0.056	0.086	14.277	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	47	MET	0	0.043	0.029	11.886	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.053	-0.024	16.269	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.043	-0.017	18.869	0.027	0.027	0.000	0.000	0.000	0.000
46	A	50	HIS	0	0.040	0.038	19.777	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	51	LYN	0	-0.060	-0.053	13.946	0.050	0.050	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.009	-0.004	17.447	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	53	THR	0	0.028	0.022	18.606	0.010	0.010	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.020	-0.013	15.938	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.007	-0.011	12.469	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.016	0.033	12.575	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.048	0.009	9.923	0.024	0.024	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.024	0.000	9.165	0.096	0.096	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.006	-0.007	9.119	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.045	-0.028	10.915	0.128	0.128	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.030	-0.002	13.394	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.053	0.052	16.404	0.038	0.038	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.018	-0.007	19.316	0.021	0.021	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.003	-0.004	22.937	0.012	0.012	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.885	0.945	25.326	0.155	0.155	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.097	0.042	26.810	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.024	0.000	29.408	0.012	0.012	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.119	0.033	32.511	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.907	0.960	34.797	0.092	0.092	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.058	0.033	25.461	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.050	0.033	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.023	-0.008	31.810	0.001	0.001	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.000	0.000	30.528	0.002	0.002	0.000	0.000	0.000	0.000
70	A	74	MET	0	0.031	0.023	26.216	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	MET	0	0.039	0.026	30.454	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.844	-0.927	33.160	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.022	0.016	29.384	0.010	0.010	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.074	0.033	29.544	0.003	0.003	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.772	0.877	31.140	0.093	0.093	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.769	0.885	32.440	0.101	0.101	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.010	0.003	31.011	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.065	-0.039	28.515	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.765	-0.851	23.981	-0.169	-0.169	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.057	-0.016	25.377	0.005	0.005	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.035	-0.031	20.074	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.023	-0.026	22.402	0.015	0.015	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.011	-0.002	21.493	0.000	0.000	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.020	0.004	17.432	0.011	0.011	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.001	-0.009	19.952	0.011	0.011	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.004	0.002	18.639	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.028	-0.006	20.387	0.027	0.027	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.009	0.015	14.240	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.829	-0.889	14.853	-0.425	-0.425	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.788	-0.904	14.305	-0.173	-0.173	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.044	-0.023	15.255	0.044	0.044	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.056	-0.025	14.814	0.049	0.049	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.022	-0.012	16.817	0.034	0.034	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.001	0.012	17.939	0.020	0.020	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.759	0.831	18.823	0.013	0.013	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.014	0.005	21.765	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.011	-0.011	21.117	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.809	-0.877	19.994	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.831	0.911	20.413	0.080	0.080	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.003	-0.006	15.008	0.012	0.012	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.032	-0.025	18.366	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.017	-0.009	13.359	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.029	-0.052	17.389	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.863	-0.938	18.416	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.025	-0.006	17.160	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.028	-0.030	18.165	0.020	0.020	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.004	-0.018	18.484	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.826	-0.902	20.693	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.020	-0.062	23.043	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.041	-0.018	26.454	0.005	0.005	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.878	0.930	18.655	0.331	0.331	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.025	-0.001	22.978	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	ALA	0	-0.028	-0.018	25.850	0.007	0.007	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.022	-0.019	26.695	0.008	0.008	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.012	-0.007	23.386	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-1.007	-0.999	27.434	-0.127	-0.127	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.062	-0.033	31.265	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.893	-0.938	30.933	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.045	-0.032	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.991	-0.984	28.542	-0.144	-0.144	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.003	-0.002	26.418	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.057	-0.017	21.655	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.975	-0.996	19.987	-0.350	-0.350	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.945	-0.975	21.138	-0.249	-0.249	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.919	-0.935	13.684	-0.669	-0.669	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.017	0.009	17.651	0.005	0.005	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.026	-0.027	14.552	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.046	-0.009	13.559	0.061	0.061	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.026	0.015	13.543	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.010	-0.015	9.981	0.025	0.025	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.786	-0.878	14.425	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	136	ASH	0	-0.079	-0.087	15.639	0.045	0.045	0.000	0.000	0.000	0.000
133	A	137	PHE	0	-0.046	-0.031	11.903	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.799	-0.875	15.734	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.030	-0.031	15.960	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.012	0.036	18.950	0.021	0.021	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.852	-0.905	22.663	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.848	0.912	23.156	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.008	0.013	24.365	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)