FMO DATABASE

FMODB ID: 538MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-926184.444249
FMO2-HF: Nuclear repulsion	878968.81584
FMO2-HF: Total energy	-47215.62841
FMO2-MP2: Total energy	-47348.03895

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.
-3.944	1.259	1.027	-2.121	-4.11	0.003

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 : 0.004 / q_NPA : -0.017

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	-0.018	0.002	2.411	-2.076	1.963	0.876	-1.749	-3.166	0.002
4	A	7	ASN	0	0.033	0.007	4.253	-1.644	-1.538	-0.001	-0.014	-0.092	0.000
5	A	8	SER	0	0.024	-0.025	6.745	0.291	0.291	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.778	-0.847	8.232	0.527	0.527	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.045	0.014	6.846	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.902	0.962	2.731	-0.270	0.717	0.153	-0.351	-0.790	0.001
9	A	12	VAL	0	-0.007	-0.006	6.558	-0.480	-0.480	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.000	0.003	9.487	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	14	MET	0	-0.005	-0.008	4.989	-0.511	-0.511	0.000	0.000	0.000	0.000
12	A	15	HIS	0	-0.034	-0.010	8.116	-0.280	-0.280	0.000	0.000	0.000	0.000
13	A	16	HIS	1	0.917	0.929	9.917	-0.196	-0.196	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.009	0.024	10.007	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.063	-0.030	5.488	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.841	-0.892	12.259	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.006	0.005	15.411	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.819	-0.911	12.260	-0.305	-0.305	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.870	0.943	12.261	0.651	0.651	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.010	0.012	18.091	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.050	-0.019	17.864	0.011	0.011	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.817	0.891	17.398	0.047	0.047	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.025	0.010	20.845	0.006	0.006	0.000	0.000	0.000	0.000
24	A	27	MET	0	-0.019	-0.005	21.418	0.024	0.024	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.015	-0.004	15.574	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.001	-0.002	18.882	0.020	0.020	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.027	-0.014	14.592	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.001	-0.003	16.703	0.030	0.030	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.016	0.009	12.253	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.063	0.027	14.720	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	34	ASN	0	0.037	0.008	16.053	0.086	0.086	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.878	-0.934	15.447	0.774	0.774	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.849	-0.920	11.381	1.648	1.648	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.029	-0.025	12.697	0.155	0.155	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.020	0.024	14.454	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.092	0.040	4.443	-0.682	-0.611	-0.001	-0.007	-0.062	0.000
37	A	40	ALA	0	-0.017	-0.022	10.932	0.031	0.031	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.788	-0.894	12.159	0.466	0.466	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.886	-0.927	11.360	1.567	1.567	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.773	0.886	7.230	-2.063	-2.063	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.008	0.009	11.196	-0.202	-0.202	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.902	0.942	14.626	-0.796	-0.796	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.070	-0.033	11.805	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.821	0.896	7.869	0.089	0.089	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.038	-0.017	14.721	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.032	0.004	14.326	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.023	-0.011	18.242	0.053	0.053	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.042	-0.057	19.026	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	52	PHE	0	-0.010	-0.002	21.085	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.029	0.014	20.878	0.019	0.019	0.000	0.000	0.000	0.000
51	A	54	GLN	0	0.001	0.013	22.610	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.066	0.032	23.599	0.021	0.021	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.012	-0.034	22.660	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.005	-0.013	25.273	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.011	-0.007	23.779	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.016	0.026	24.713	0.011	0.011	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.937	-0.968	21.351	0.391	0.391	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.799	0.868	14.976	-0.446	-0.446	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.017	0.009	19.235	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.056	-0.019	19.018	0.035	0.035	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.021	0.014	15.116	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.015	-0.008	18.267	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.030	-0.014	13.802	0.034	0.034	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.041	0.012	19.486	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.019	0.015	21.021	0.009	0.009	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.931	0.932	23.917	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.814	-0.895	26.238	0.059	0.059	0.000	0.000	0.000	0.000
68	A	71	CYS	0	0.024	0.001	25.194	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.039	0.022	22.609	0.021	0.021	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.788	-0.880	26.178	0.168	0.168	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.016	-0.003	29.831	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.010	-0.016	24.711	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.847	0.907	26.661	-0.190	-0.190	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.019	0.014	30.555	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.008	-0.003	30.910	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.012	0.006	27.528	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.011	-0.020	30.214	0.018	0.018	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.031	-0.004	30.356	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.736	0.837	31.515	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.025	0.009	29.525	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.064	0.028	25.416	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.018	-0.011	29.595	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.058	-0.033	32.091	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.009	0.022	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.030	-0.016	34.709	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	89	PRO	0	0.012	-0.008	35.827	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.744	-0.836	36.021	0.023	0.023	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.722	-0.810	33.576	0.073	0.073	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.808	-0.850	31.550	0.042	0.042	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.001	-0.010	30.952	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	ILE	0	0.039	0.013	31.088	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.015	0.006	26.432	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.002	-0.016	26.645	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.009	0.001	26.609	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	98	MET	0	-0.029	-0.016	26.083	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.055	-0.011	21.319	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.028	0.023	22.243	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.089	-0.035	22.504	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.741	-0.869	26.401	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.062	0.025	29.093	0.010	0.010	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.015	0.001	32.465	0.008	0.008	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.937	0.963	26.950	0.027	0.027	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.029	-0.007	30.084	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.002	-0.001	32.802	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.812	-0.850	34.676	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.852	0.871	30.420	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	110	TYR	0	-0.045	-0.034	34.773	0.005	0.005	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.037	-0.030	37.288	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.763	0.853	35.098	0.028	0.028	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.773	0.885	33.884	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.807	0.887	38.737	-0.019	-0.019	0.000	0.000	0.000	0.000

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