FMO DATABASE

FMODB ID: 3N51L

Calculation Name: 2GUK-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	113
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-929030.2923
FMO2-HF: Nuclear repulsion	881644.879033
FMO2-HF: Total energy	-47385.413267
FMO2-MP2: Total energy	-47518.450993

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
2.361	-2.49	15.425	-7.125	-3.448	-0.016

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.034

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	5	THR	0	0.057	0.037	3.765	0.652	1.648	-0.006	-0.400	-0.589	-0.002
4	A	6	LEU	0	0.000	-0.002	2.372	0.057	0.376	0.796	-0.495	-0.621	-0.002
5	A	7	ASN	0	0.037	0.031	5.103	0.310	0.311	0.000	-0.004	0.003	0.000
6	A	8	SER	0	0.049	-0.007	5.918	0.423	0.423	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.806	-0.890	7.214	0.788	0.788	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.046	0.002	5.961	0.166	0.166	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.890	0.983	2.003	2.753	-3.534	14.632	-6.197	-2.148	-0.012
10	A	12	VAL	0	0.009	0.017	4.049	-0.110	-0.068	0.003	0.003	-0.049	0.000
11	A	13	PHE	0	0.008	0.005	7.322	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	14	MET	0	0.001	-0.018	4.369	-0.354	-0.306	0.000	-0.023	-0.024	0.000
13	A	15	HIS	0	-0.032	-0.011	6.176	-0.330	-0.330	0.000	0.000	0.000	0.000
14	A	16	HIS	1	0.879	0.916	7.417	-1.014	-1.014	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.014	0.026	9.308	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.026	-0.019	4.497	-0.251	-0.221	0.000	-0.009	-0.020	0.000
17	A	19	GLU	-1	-0.836	-0.884	10.461	0.414	0.414	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.024	0.000	13.182	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.850	-0.933	11.949	0.277	0.277	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.871	0.931	10.206	-0.433	-0.433	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.007	0.022	15.845	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.054	-0.020	15.418	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.800	0.870	15.015	-0.384	-0.384	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.038	0.015	19.076	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.025	-0.002	19.674	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.016	-0.005	13.552	0.027	0.027	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.001	0.007	16.958	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.030	-0.013	12.790	0.049	0.049	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.000	-0.008	14.699	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.041	-0.023	10.684	0.051	0.051	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.058	0.035	14.295	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	34	ASN	0	0.081	0.030	15.640	0.028	0.028	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.891	-0.929	16.110	0.059	0.059	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.906	-0.958	11.602	0.212	0.212	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.055	-0.035	12.833	0.039	0.039	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.044	0.035	15.209	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	TYR	0	0.067	0.035	7.453	0.021	0.021	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.012	-0.014	11.193	0.025	0.025	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.886	-0.965	12.176	0.161	0.161	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.953	-0.973	13.949	0.036	0.036	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.851	0.932	8.795	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.002	-0.003	12.249	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.946	0.969	14.708	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.076	-0.023	14.284	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.834	0.915	9.162	-0.299	-0.299	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.014	0.000	15.887	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.059	-0.013	14.106	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.014	-0.007	18.093	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.033	-0.009	17.888	0.025	0.025	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.032	-0.016	19.971	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.045	0.026	20.122	0.019	0.019	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.019	-0.024	21.335	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.077	0.049	22.313	0.013	0.013	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.013	-0.008	21.766	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	PRO	0	-0.023	-0.027	24.310	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.011	-0.010	23.022	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.004	0.002	23.492	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.917	-0.941	21.119	0.072	0.072	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.832	0.914	14.241	-0.249	-0.249	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.004	-0.014	18.308	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.039	-0.005	17.822	0.049	0.049	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.014	-0.001	14.152	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.017	0.001	16.747	0.041	0.041	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.029	-0.009	12.326	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.050	0.013	18.085	0.020	0.020	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.022	0.012	19.538	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	LYS	1	1.003	0.989	22.763	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.855	-0.935	25.182	0.111	0.111	0.000	0.000	0.000	0.000
69	A	71	CYS	0	0.020	-0.011	24.124	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.051	0.014	21.126	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.902	-0.963	24.951	0.096	0.096	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.011	0.000	28.300	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.009	-0.026	23.107	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.976	1.004	26.443	-0.108	-0.108	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.003	0.070	28.720	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.007	0.000	28.659	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.008	0.006	25.713	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.019	-0.074	28.733	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.056	-0.014	29.284	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.771	0.893	29.917	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.006	0.002	28.095	0.012	0.012	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.069	0.018	23.069	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.034	-0.013	27.165	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.076	-0.040	29.835	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.018	0.029	28.464	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.063	0.035	32.645	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.002	-0.012	33.365	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.780	-0.891	33.334	0.080	0.080	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.759	-0.884	31.651	0.095	0.095	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.933	-0.976	29.100	0.134	0.134	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.024	-0.009	28.381	0.012	0.012	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.016	0.010	28.762	0.009	0.009	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.036	0.023	24.251	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.008	-0.025	24.269	0.016	0.016	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.004	-0.015	24.171	0.012	0.012	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.033	-0.019	24.390	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.075	-0.020	19.044	0.020	0.020	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.033	0.022	19.895	0.031	0.031	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.089	-0.029	19.594	0.006	0.006	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.790	-0.899	23.428	0.114	0.114	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.057	0.013	26.033	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	CYS	0	0.027	0.017	29.398	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.961	0.982	25.270	-0.154	-0.154	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.030	-0.006	26.872	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.004	0.004	29.800	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.821	-0.886	31.882	0.087	0.087	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.908	0.937	27.620	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.049	-0.029	31.994	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.023	-0.023	34.351	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.840	0.913	31.544	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.807	0.906	32.037	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.846	0.939	36.260	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	115	NME	0	0.010	0.018	39.258	-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:3:ACE )