FMO DATABASE

FMODB ID: 4387N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-924001.701907
FMO2-HF: Nuclear repulsion	876786.35036
FMO2-HF: Total energy	-47215.351547
FMO2-MP2: Total energy	-47347.826952

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.
-6.168	-0.05	1.768	-2.671	-5.214	0.007

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 : -0.023 / q_NPA : -0.032

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	-0.011	0.010	2.314	-4.894	-0.101	1.246	-2.132	-3.907	0.005
4	A	7	ASN	0	0.027	0.003	3.886	-2.217	-1.934	0.002	-0.095	-0.190	0.000
5	A	8	SER	0	0.043	0.000	6.138	0.414	0.414	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.789	-0.875	7.426	0.716	0.716	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.063	0.023	6.665	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.897	0.968	2.369	0.642	1.613	0.521	-0.437	-1.055	0.002
9	A	12	VAL	0	0.003	0.008	5.936	-0.645	-0.645	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.005	0.009	9.214	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	14	MET	0	0.001	-0.018	4.825	-0.557	-0.557	0.000	0.000	0.000	0.000
12	A	15	HIS	0	-0.033	-0.009	8.040	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	16	HIS	1	0.886	0.908	9.592	-0.348	-0.348	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.015	0.026	9.901	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.047	-0.028	5.478	0.024	0.024	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.854	-0.883	12.296	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.012	-0.003	15.369	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.818	-0.900	12.768	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.873	0.935	12.276	0.658	0.658	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.011	0.023	17.786	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.059	-0.028	17.621	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.812	0.889	17.085	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.031	0.009	20.979	0.013	0.013	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.004	0.007	21.294	0.034	0.034	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.013	-0.004	15.474	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.017	-0.004	18.921	0.037	0.037	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.026	-0.011	14.749	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.011	0.001	16.489	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.039	-0.021	12.277	0.036	0.036	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.059	0.032	14.923	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	34	ASN	0	0.082	0.027	15.818	0.141	0.141	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.884	-0.931	15.475	1.001	1.001	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.873	-0.935	11.252	2.294	2.294	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.042	-0.032	12.617	0.205	0.205	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.025	0.026	14.277	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.068	0.028	4.398	-0.388	-0.317	-0.001	-0.007	-0.062	0.000
37	A	40	ALA	0	0.007	-0.004	10.999	0.043	0.043	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.790	-0.898	12.158	0.676	0.676	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.889	-0.931	11.176	2.018	2.018	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.767	0.884	7.106	-2.836	-2.836	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.010	0.006	11.285	-0.240	-0.240	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.899	0.935	14.711	-1.063	-1.063	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.061	-0.017	12.579	-0.091	-0.091	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.816	0.890	8.253	-0.422	-0.422	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.030	-0.007	15.083	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.048	-0.010	14.452	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.022	-0.011	18.534	0.068	0.068	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.028	-0.048	18.815	0.008	0.008	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.020	-0.010	20.917	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.032	0.018	20.880	0.014	0.014	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.025	-0.027	22.355	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.055	0.043	23.475	0.030	0.030	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.010	-0.031	22.655	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.025	-0.022	25.596	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.016	-0.015	23.334	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.016	0.008	24.084	0.032	0.032	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.909	-0.933	21.381	0.524	0.524	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.808	0.879	14.352	-0.648	-0.648	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.011	0.008	19.086	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.063	-0.025	19.066	0.049	0.049	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.019	0.003	15.281	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.024	0.003	18.450	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.037	-0.003	13.769	0.050	0.050	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.050	0.017	19.426	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.039	0.001	20.820	0.016	0.016	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.960	0.943	23.848	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.825	-0.897	26.098	0.133	0.133	0.000	0.000	0.000	0.000
68	A	71	CYS	0	0.027	0.000	25.529	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.041	0.019	22.645	0.026	0.026	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.844	-0.934	26.226	0.249	0.249	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.009	0.001	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.001	-0.022	24.610	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.904	0.971	27.028	-0.296	-0.296	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.016	0.020	30.127	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.014	-0.007	30.954	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.007	0.006	27.526	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.008	-0.011	30.182	0.023	0.023	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.054	-0.016	30.613	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.768	0.865	31.475	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.012	0.004	29.798	0.017	0.017	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.070	0.023	25.044	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.037	-0.017	28.632	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.068	-0.038	31.416	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.002	0.019	30.456	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.041	0.000	34.609	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.016	-0.004	35.484	0.004	0.004	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.748	-0.833	35.555	0.056	0.056	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.725	-0.827	33.773	0.125	0.125	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.802	-0.853	31.017	0.093	0.093	0.000	0.000	0.000	0.000
90	A	93	PHE	0	0.017	0.005	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	ILE	0	0.025	0.011	31.015	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.028	0.017	26.436	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.004	-0.018	26.536	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.009	-0.011	26.455	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	98	MET	0	-0.051	-0.030	26.087	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.060	-0.012	21.187	0.009	0.009	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.019	0.015	22.173	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.089	-0.025	21.930	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.753	-0.888	25.790	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.039	0.012	28.412	0.012	0.012	0.000	0.000	0.000	0.000
101	A	104	CYS	0	0.013	0.018	31.762	0.009	0.009	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.948	0.971	27.200	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.031	-0.007	29.290	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.019	-0.003	32.165	0.009	0.009	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.776	-0.846	34.443	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.825	0.864	30.208	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.054	-0.046	34.325	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.016	-0.012	36.666	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.786	0.919	35.007	0.010	0.010	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.766	0.872	33.669	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.795	0.841	38.371	-0.050	-0.050	0.000	0.000	0.000	0.000

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