FMO DATABASE

FMODB ID: P2N8R

Calculation Name: 2GU9-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GU9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PBM3

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-822263.218671
FMO2-HF: Nuclear repulsion	780660.455949
FMO2-HF: Total energy	-41602.762722
FMO2-MP2: Total energy	-41726.318075

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.057	0.855	-0.01	-0.337	-0.451	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.016

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].
3	A	3	TYR	0	-0.019	-0.028	3.866	0.893	1.653	-0.010	-0.321	-0.430
4	A	4	ALA	0	0.011	0.010	6.843	-0.009	-0.009	0.000	0.000	0.000
5	A	5	THR	0	0.032	0.037	10.612	0.049	0.049	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	-0.008	13.186	-0.005	-0.005	0.000	0.000	0.000
7	A	7	GLU	-1	-0.927	-0.961	16.155	-0.161	-0.161	0.000	0.000	0.000
8	A	8	LEU	0	-0.083	-0.032	19.164	0.023	0.023	0.000	0.000	0.000
9	A	9	ASN	0	-0.033	-0.024	21.224	0.008	0.008	0.000	0.000	0.000
10	A	10	ASN	0	-0.080	-0.031	20.238	0.004	0.004	0.000	0.000	0.000
11	A	11	ALA	0	0.049	0.026	22.977	0.003	0.003	0.000	0.000	0.000
12	A	12	PHE	0	0.049	0.003	19.734	0.001	0.001	0.000	0.000	0.000
13	A	13	LYS	1	0.920	0.979	15.546	0.342	0.342	0.000	0.000	0.000
14	A	14	VAL	0	0.037	0.028	14.663	-0.017	-0.017	0.000	0.000	0.000
15	A	15	NME	0	-0.068	-0.001	12.459	-0.042	-0.042	0.000	0.000	0.000
16	A	15	ACE	0	0.056	-0.009	12.345	0.012	0.012	0.000	0.000	0.000
17	A	16	PHE	0	-0.040	-0.028	6.494	-0.161	-0.161	0.000	0.000	0.000
18	A	17	SER	0	0.041	0.007	9.263	0.129	0.129	0.000	0.000	0.000
19	A	18	LEU	0	-0.013	-0.006	3.969	-0.195	-0.157	0.000	-0.016	-0.021
20	A	19	ARG	1	0.913	0.950	7.540	-0.410	-0.410	0.000	0.000	0.000
21	A	20	GLN	0	0.060	0.009	10.138	0.029	0.029	0.000	0.000	0.000
22	A	21	VAL	0	0.085	0.070	10.310	0.008	0.008	0.000	0.000	0.000
23	A	22	GLN	0	-0.014	-0.021	10.498	-0.029	-0.029	0.000	0.000	0.000
24	A	23	ALA	0	0.038	0.026	11.039	0.055	0.055	0.000	0.000	0.000
25	A	24	ALA	0	0.005	0.003	12.710	-0.049	-0.049	0.000	0.000	0.000
26	A	25	GLU	-1	-0.780	-0.889	15.776	-0.168	-0.168	0.000	0.000	0.000
27	A	26	MET	0	-0.017	-0.001	17.983	-0.001	-0.001	0.000	0.000	0.000
28	A	27	VAL	0	-0.025	0.007	21.620	0.012	0.012	0.000	0.000	0.000
29	A	28	ILE	0	0.014	0.012	24.610	-0.001	-0.001	0.000	0.000	0.000
30	A	29	ALA	0	0.010	0.014	27.959	0.004	0.004	0.000	0.000	0.000
31	A	30	PRO	0	0.004	-0.018	31.123	0.002	0.002	0.000	0.000	0.000
32	A	31	GLY	0	-0.010	0.005	34.139	-0.001	-0.001	0.000	0.000	0.000
33	A	32	ASP	-1	-0.921	-0.941	31.799	-0.055	-0.055	0.000	0.000	0.000
34	A	33	ARG	1	0.892	0.908	30.942	0.040	0.040	0.000	0.000	0.000
35	A	34	GLU	-1	-0.900	-0.936	26.323	-0.086	-0.086	0.000	0.000	0.000
36	A	35	GLY	0	0.009	-0.001	28.206	0.006	0.006	0.000	0.000	0.000
37	A	36	GLY	0	-0.035	-0.007	24.916	-0.007	-0.007	0.000	0.000	0.000
38	A	37	PRO	0	-0.043	-0.018	22.071	0.002	0.002	0.000	0.000	0.000
39	A	38	ASP	-1	-0.746	-0.866	25.169	-0.034	-0.034	0.000	0.000	0.000
40	A	39	ASN	0	-0.036	-0.034	27.468	0.002	0.002	0.000	0.000	0.000
41	A	40	ARG	1	0.800	0.892	29.899	0.045	0.045	0.000	0.000	0.000
42	A	41	HIS	0	0.025	0.018	25.942	-0.003	-0.003	0.000	0.000	0.000
43	A	42	ARG	1	0.806	0.926	17.724	0.065	0.065	0.000	0.000	0.000
44	A	43	GLY	0	0.015	0.020	23.843	-0.002	-0.002	0.000	0.000	0.000
45	A	44	ALA	0	-0.041	-0.048	19.683	0.000	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.755	-0.846	19.550	0.022	0.022	0.000	0.000	0.000
47	A	46	GLN	0	0.018	-0.002	19.485	-0.007	-0.007	0.000	0.000	0.000
48	A	47	TRP	0	-0.040	-0.009	17.233	0.016	0.016	0.000	0.000	0.000
49	A	48	LEU	0	0.007	0.004	18.555	-0.016	-0.016	0.000	0.000	0.000
50	A	49	PHE	0	0.003	-0.008	18.532	0.015	0.015	0.000	0.000	0.000
51	A	50	VAL	0	-0.001	-0.005	20.514	-0.015	-0.015	0.000	0.000	0.000
52	A	51	VAL	0	-0.038	-0.010	19.762	0.009	0.009	0.000	0.000	0.000
53	A	52	ASP	-1	-0.881	-0.959	22.662	-0.052	-0.052	0.000	0.000	0.000
54	A	53	GLY	0	0.023	0.017	26.214	-0.004	-0.004	0.000	0.000	0.000
55	A	54	ALA	0	-0.045	-0.040	29.152	0.005	0.005	0.000	0.000	0.000
56	A	55	GLY	0	0.031	0.015	30.922	-0.004	-0.004	0.000	0.000	0.000
57	A	56	GLU	-1	-0.932	-0.950	31.207	-0.013	-0.013	0.000	0.000	0.000
58	A	57	ALA	0	0.021	0.014	28.068	-0.005	-0.005	0.000	0.000	0.000
59	A	58	ILE	0	-0.016	-0.015	29.998	0.004	0.004	0.000	0.000	0.000
60	A	59	VAL	0	0.022	0.001	29.779	-0.004	-0.004	0.000	0.000	0.000
61	A	60	ASP	-1	-0.863	-0.944	31.904	-0.003	-0.003	0.000	0.000	0.000
62	A	61	GLY	0	-0.047	-0.024	34.802	-0.002	-0.002	0.000	0.000	0.000
63	A	62	HIS	0	-0.086	-0.032	33.335	0.003	0.003	0.000	0.000	0.000
64	A	63	THR	0	0.003	0.000	33.932	-0.001	-0.001	0.000	0.000	0.000
65	A	64	GLN	0	-0.015	0.004	29.482	0.005	0.005	0.000	0.000	0.000
66	A	65	ALA	0	0.010	0.003	31.358	-0.004	-0.004	0.000	0.000	0.000
67	A	66	LEU	0	-0.017	-0.009	26.617	0.003	0.003	0.000	0.000	0.000
68	A	67	GLN	0	-0.016	-0.016	28.478	-0.001	-0.001	0.000	0.000	0.000
69	A	68	ALA	0	0.061	0.018	26.225	0.000	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.015	-0.013	23.815	0.006	0.006	0.000	0.000	0.000
71	A	70	SER	0	-0.035	-0.005	24.299	0.008	0.008	0.000	0.000	0.000
72	A	71	LEU	0	0.008	0.004	19.181	-0.005	-0.005	0.000	0.000	0.000
73	A	72	ILE	0	-0.024	-0.002	22.612	0.006	0.006	0.000	0.000	0.000
74	A	73	ALA	0	0.003	-0.003	21.579	-0.004	-0.004	0.000	0.000	0.000
75	A	74	ILE	0	-0.032	-0.014	22.801	0.003	0.003	0.000	0.000	0.000
76	A	75	GLU	-1	-0.924	-0.955	23.629	0.022	0.022	0.000	0.000	0.000
77	A	76	ARG	1	0.832	0.895	19.943	-0.028	-0.028	0.000	0.000	0.000
78	A	77	GLY	0	-0.037	-0.023	25.067	0.004	0.004	0.000	0.000	0.000
79	A	78	GLN	0	0.035	0.027	27.988	0.001	0.001	0.000	0.000	0.000
80	A	79	ALA	0	0.001	0.019	28.893	-0.005	-0.005	0.000	0.000	0.000
81	A	80	HIS	1	0.841	0.886	24.844	0.035	0.035	0.000	0.000	0.000
82	A	81	GLU	-1	-0.932	-0.958	28.881	-0.039	-0.039	0.000	0.000	0.000
83	A	82	ILE	0	-0.037	-0.002	25.332	0.006	0.006	0.000	0.000	0.000
84	A	83	ARG	1	0.898	0.950	28.756	0.018	0.018	0.000	0.000	0.000
85	A	84	ASN	0	-0.024	-0.023	30.481	0.009	0.009	0.000	0.000	0.000
86	A	85	THR	0	-0.035	-0.030	32.023	-0.001	-0.001	0.000	0.000	0.000
87	A	86	GLY	0	0.023	0.023	33.966	0.003	0.003	0.000	0.000	0.000
88	A	87	ASP	-1	-0.906	-0.958	35.176	-0.031	-0.031	0.000	0.000	0.000
89	A	88	THR	0	-0.080	-0.048	31.897	-0.002	-0.002	0.000	0.000	0.000
90	A	89	PRO	0	-0.004	-0.013	28.319	0.001	0.001	0.000	0.000	0.000
91	A	90	LEU	0	0.013	0.033	26.367	0.003	0.003	0.000	0.000	0.000
92	A	91	LYS	1	0.924	0.973	22.898	0.069	0.069	0.000	0.000	0.000
93	A	92	THR	0	-0.010	-0.006	21.304	0.010	0.010	0.000	0.000	0.000
94	A	93	VAL	0	0.022	0.017	14.572	-0.021	-0.021	0.000	0.000	0.000
95	A	94	ASN	0	-0.017	-0.018	16.717	0.040	0.040	0.000	0.000	0.000
96	A	95	PHE	0	0.003	-0.009	11.021	-0.030	-0.030	0.000	0.000	0.000
97	A	96	TYR	0	0.014	0.015	14.968	0.019	0.019	0.000	0.000	0.000
98	A	97	HIS	0	-0.073	-0.011	14.991	0.006	0.006	0.000	0.000	0.000
99	A	98	PRO	0	0.004	-0.003	16.234	0.009	0.009	0.000	0.000	0.000
100	A	99	PRO	0	-0.046	-0.038	13.694	-0.008	-0.008	0.000	0.000	0.000
101	A	100	ALA	0	0.059	0.026	16.241	0.014	0.014	0.000	0.000	0.000
102	A	101	TYR	0	0.041	0.028	18.114	0.010	0.010	0.000	0.000	0.000
103	A	102	ASP	-1	-0.800	-0.897	17.802	-0.181	-0.181	0.000	0.000	0.000
104	A	103	ALA	0	-0.062	-0.058	16.566	-0.009	-0.009	0.000	0.000	0.000
105	A	104	GLN	0	-0.054	-0.035	17.671	-0.036	-0.036	0.000	0.000	0.000
106	A	105	GLY	0	-0.018	-0.001	20.219	0.009	0.009	0.000	0.000	0.000
107	A	106	GLU	-1	-0.912	-0.937	21.334	-0.079	-0.079	0.000	0.000	0.000
108	A	107	PRO	0	-0.039	-0.027	22.367	-0.009	-0.009	0.000	0.000	0.000
109	A	108	LEU	0	-0.038	0.001	18.294	0.000	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.041	0.007	22.938	0.009	0.009	0.000	0.000	0.000
111	A	110	ALA	0	0.041	0.012	24.998	0.001	0.001	0.000	0.000	0.000
112	A	111	GLY	0	-0.038	-0.011	26.390	0.001	0.001	0.000	0.000	0.000
113	A	112	GLU	-1	-1.005	-1.012	21.890	-0.015	-0.015	0.000	0.000	0.000
114	A	113	NME	0	0.017	0.012	22.707	-0.011	-0.011	0.000	0.000	0.000

Top

Graph

Manual

About

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