FMO DATABASE

FMODB ID: K3MN3

Calculation Name: 2GUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GUK

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MTT4

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	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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-923031.727736
FMO2-HF: Nuclear repulsion	875817.167305
FMO2-HF: Total energy	-47214.560431
FMO2-MP2: Total energy	-47347.053551

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:GLN)

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

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.
-4.275	0.607	3.075	-1.954	-6.001	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.028

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	6	LEU	0	0.017	0.004	2.130	-3.657	-0.199	2.709	-1.491	-4.676	0.000
4	A	7	ASN	0	0.032	0.030	3.860	-2.264	-1.928	0.005	-0.103	-0.238	-0.001
5	A	8	SER	0	0.044	-0.009	6.118	0.332	0.332	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.808	-0.892	7.413	0.563	0.563	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.047	0.003	6.681	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.901	0.969	2.482	1.376	2.273	0.363	-0.354	-0.905	0.002
9	A	12	VAL	0	0.006	0.015	5.940	-0.501	-0.501	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.007	0.004	9.229	-0.150	-0.150	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.005	-0.017	4.673	-0.547	-0.405	-0.001	-0.002	-0.139	0.000
12	A	15	HIS	0	-0.036	-0.013	8.290	-0.250	-0.250	0.000	0.000	0.000	0.000
13	A	16	HIS	1	0.881	0.917	9.599	-0.277	-0.277	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.021	0.029	10.258	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.032	-0.021	6.123	0.037	0.037	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.842	-0.886	12.844	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.019	0.001	15.550	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.854	-0.935	13.345	0.191	0.191	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.869	0.930	12.566	0.540	0.540	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.008	0.023	18.284	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.053	-0.020	17.708	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.801	0.870	17.313	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.039	0.016	21.382	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.025	0.000	21.578	0.038	0.038	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.013	-0.004	15.720	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.008	0.003	19.112	0.041	0.041	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.028	-0.011	14.674	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.001	-0.009	16.454	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.040	-0.022	12.073	0.012	0.012	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.058	0.035	14.756	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	34	ASN	0	0.084	0.031	15.657	0.139	0.139	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.896	-0.931	15.000	0.963	0.963	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.903	-0.957	11.422	1.986	1.986	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.052	-0.033	12.478	0.214	0.214	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.042	0.034	14.133	0.021	0.021	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.066	0.035	4.505	0.098	0.147	-0.001	-0.004	-0.043	0.000
37	A	40	ALA	0	-0.012	-0.014	10.906	0.075	0.075	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.885	-0.964	12.132	0.745	0.745	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.955	-0.974	11.687	1.888	1.888	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.853	0.933	7.035	-3.005	-3.005	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.007	0.000	11.249	-0.219	-0.219	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.942	0.967	14.720	-1.110	-1.110	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.078	-0.025	12.665	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.835	0.915	8.690	-0.736	-0.736	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.014	0.000	15.470	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.059	-0.013	14.738	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.014	-0.007	18.681	0.065	0.065	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.037	-0.008	18.755	0.028	0.028	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.036	-0.018	20.892	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.048	0.027	20.848	0.006	0.006	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.019	-0.024	22.304	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.077	0.049	23.522	0.026	0.026	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.011	-0.007	22.897	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.023	-0.027	25.610	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.014	-0.012	23.625	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.003	0.002	24.061	0.022	0.022	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.915	-0.940	21.026	0.492	0.492	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.831	0.914	14.609	-0.520	-0.520	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.000	-0.012	19.061	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.044	-0.007	19.118	0.045	0.045	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.015	0.000	15.202	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.017	0.000	18.395	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.028	-0.009	14.175	0.057	0.057	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.051	0.013	19.512	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.022	0.013	21.039	0.019	0.019	0.000	0.000	0.000	0.000
66	A	69	LYS	1	1.002	0.989	24.105	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.858	-0.937	26.267	0.153	0.153	0.000	0.000	0.000	0.000
68	A	71	CYS	0	0.023	-0.012	25.833	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.059	0.011	22.754	0.023	0.023	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.898	-0.962	26.309	0.259	0.259	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.014	-0.001	29.997	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.010	-0.025	24.651	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.981	1.005	27.049	-0.318	-0.318	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.005	0.067	30.088	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.007	-0.001	30.756	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.008	0.007	27.539	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.018	-0.073	30.099	0.019	0.019	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.057	-0.015	30.612	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.772	0.894	31.480	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.010	0.004	29.780	0.015	0.015	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.063	0.016	25.043	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.032	-0.013	28.428	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.076	-0.040	31.405	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.020	0.030	30.573	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.060	0.035	34.600	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.002	-0.012	35.488	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.773	-0.885	35.557	0.054	0.054	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.764	-0.886	33.788	0.120	0.120	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.928	-0.975	31.247	0.094	0.094	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.022	-0.008	30.599	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	ILE	0	0.019	0.010	31.020	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.032	0.020	26.376	0.003	0.003	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.007	-0.023	26.530	0.004	0.004	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.001	-0.013	26.458	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	98	MET	0	-0.036	-0.016	26.405	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.073	-0.021	21.200	0.012	0.012	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.032	0.021	22.178	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.092	-0.029	21.924	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.789	-0.898	25.790	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.055	0.012	28.410	0.010	0.010	0.000	0.000	0.000	0.000
101	A	104	CYS	0	0.026	0.017	31.762	0.008	0.008	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.961	0.982	27.648	0.016	0.016	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.032	-0.007	29.219	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.006	0.003	32.163	0.009	0.009	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.819	-0.886	34.239	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.912	0.938	29.777	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.055	-0.032	34.321	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.029	-0.021	36.664	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.823	0.910	33.663	0.025	0.025	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.812	0.911	34.054	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.879	0.954	38.369	-0.044	-0.044	0.000	0.000	0.000	0.000

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