FMO DATABASE

FMODB ID: X1J7Z

Calculation Name: 2FRG-P-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FRG

Chain ID: P

ChEMBL ID:

UniProt ID: Q86YW5

Base Structure: X-ray

Registration Date: 2018-02-15

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-767424.674271
FMO2-HF: Nuclear repulsion	726337.038027
FMO2-HF: Total energy	-41087.636244
FMO2-MP2: Total energy	-41204.754059

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(P:20:GLY)

Summations of interaction energy for fragment #1(P:20:GLY)

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.
-29.63	-27.744	-0.014	-0.874	-0.998	-0.004

Interaction energy analysis for fragmet #1(P:20:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.905

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

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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	P	22	LEU	0	0.014	0.018	3.699	7.411	9.298	-0.013	-0.842	-1.032	-0.004
4	P	23	PRO	0	-0.040	-0.001	4.318	-10.557	-10.558	-0.001	-0.032	0.034	0.000
5	P	24	GLU	-1	-0.798	-0.895	6.822	-28.513	-28.513	0.000	0.000	0.000	0.000
6	P	25	VAL	0	-0.038	-0.020	8.282	2.011	2.011	0.000	0.000	0.000	0.000
7	P	26	LEU	0	-0.017	0.000	11.239	0.879	0.879	0.000	0.000	0.000	0.000
8	P	27	GLN	0	0.027	0.002	14.640	1.021	1.021	0.000	0.000	0.000	0.000
9	P	28	ALA	0	0.022	0.008	18.156	0.129	0.129	0.000	0.000	0.000	0.000
10	P	29	PRO	0	0.020	0.041	21.168	0.096	0.096	0.000	0.000	0.000	0.000
11	P	30	VAL	0	0.077	0.031	24.788	-0.228	-0.228	0.000	0.000	0.000	0.000
12	P	31	GLY	0	-0.035	-0.016	26.865	0.301	0.301	0.000	0.000	0.000	0.000
13	P	32	SER	0	-0.071	-0.035	23.320	-0.068	-0.068	0.000	0.000	0.000	0.000
14	P	33	SER	0	0.020	0.001	23.133	0.133	0.133	0.000	0.000	0.000	0.000
15	P	34	ILE	0	-0.022	-0.004	16.666	-0.197	-0.197	0.000	0.000	0.000	0.000
16	P	35	LEU	0	-0.021	-0.012	18.262	0.554	0.554	0.000	0.000	0.000	0.000
17	P	36	VAL	0	0.023	0.022	12.319	-0.751	-0.751	0.000	0.000	0.000	0.000
18	P	37	GLN	0	0.040	0.015	12.954	2.102	2.102	0.000	0.000	0.000	0.000
19	P	104	CYS	0	-0.096	-0.017	11.300	-0.427	-0.427	0.000	0.000	0.000	0.000
20	P	39	HIS	0	0.060	0.019	10.001	2.879	2.879	0.000	0.000	0.000	0.000
21	P	40	TYR	0	-0.061	-0.054	11.716	-1.609	-1.609	0.000	0.000	0.000	0.000
22	P	41	ARG	1	0.979	0.985	11.218	23.889	23.889	0.000	0.000	0.000	0.000
23	P	42	LEU	0	0.081	0.034	15.694	0.782	0.782	0.000	0.000	0.000	0.000
24	P	43	GLN	0	-0.037	-0.027	18.348	0.037	0.037	0.000	0.000	0.000	0.000
25	P	44	ASP	-1	-0.895	-0.939	16.744	-17.146	-17.146	0.000	0.000	0.000	0.000
26	P	45	VAL	0	-0.014	-0.009	19.710	0.082	0.082	0.000	0.000	0.000	0.000
27	P	46	LYS	1	0.917	0.941	21.814	11.604	11.604	0.000	0.000	0.000	0.000
28	P	47	ALA	0	-0.004	0.026	20.178	0.474	0.474	0.000	0.000	0.000	0.000
29	P	48	GLN	0	-0.007	0.011	21.663	0.213	0.213	0.000	0.000	0.000	0.000
30	P	49	LYS	1	0.808	0.895	16.929	15.078	15.078	0.000	0.000	0.000	0.000
31	P	50	VAL	0	-0.001	-0.008	17.512	0.998	0.998	0.000	0.000	0.000	0.000
32	P	51	TRP	0	0.048	0.038	14.029	-1.647	-1.647	0.000	0.000	0.000	0.000
33	P	59	CYS	0	-0.097	-0.055	15.802	0.739	0.739	0.000	0.000	0.000	0.000
34	P	53	ARG	1	0.917	0.950	16.711	13.738	13.738	0.000	0.000	0.000	0.000
35	P	54	PHE	0	-0.053	-0.033	11.962	0.253	0.253	0.000	0.000	0.000	0.000
36	P	55	LEU	0	-0.024	-0.009	17.329	0.535	0.535	0.000	0.000	0.000	0.000
37	P	56	PRO	0	-0.015	-0.027	20.026	-0.460	-0.460	0.000	0.000	0.000	0.000
38	P	57	GLU	-1	-0.927	-0.953	21.712	-13.245	-13.245	0.000	0.000	0.000	0.000
39	P	58	GLY	0	0.037	0.027	18.628	-0.216	-0.216	0.000	0.000	0.000	0.000
40	P	60	GLN	0	0.041	0.026	17.838	0.143	0.143	0.000	0.000	0.000	0.000
41	P	61	PRO	0	-0.022	-0.025	20.585	-0.374	-0.374	0.000	0.000	0.000	0.000
42	P	62	LEU	0	-0.050	-0.017	20.298	0.718	0.718	0.000	0.000	0.000	0.000
43	P	63	VAL	0	-0.002	-0.002	21.876	0.623	0.623	0.000	0.000	0.000	0.000
44	P	64	SER	0	-0.006	0.006	21.593	-0.768	-0.768	0.000	0.000	0.000	0.000
45	P	65	SER	0	0.016	0.007	21.019	0.163	0.163	0.000	0.000	0.000	0.000
46	P	66	ALA	0	0.004	-0.009	23.104	0.325	0.325	0.000	0.000	0.000	0.000
47	P	67	VAL	0	-0.010	-0.005	23.979	-0.073	-0.073	0.000	0.000	0.000	0.000
48	P	68	ASP	-1	-0.911	-0.971	25.264	-10.804	-10.804	0.000	0.000	0.000	0.000
49	P	69	ARG	1	0.811	0.928	26.507	10.877	10.877	0.000	0.000	0.000	0.000
50	P	70	ARG	1	0.853	0.925	25.424	11.475	11.475	0.000	0.000	0.000	0.000
51	P	71	ALA	0	0.000	-0.001	24.349	0.539	0.539	0.000	0.000	0.000	0.000
52	P	72	PRO	0	-0.010	-0.012	24.693	-0.523	-0.523	0.000	0.000	0.000	0.000
53	P	73	ALA	0	0.040	0.024	23.358	0.037	0.037	0.000	0.000	0.000	0.000
54	P	74	GLY	0	-0.029	-0.016	25.387	-0.027	-0.027	0.000	0.000	0.000	0.000
55	P	75	ARG	1	0.938	0.946	27.580	10.245	10.245	0.000	0.000	0.000	0.000
56	P	76	ARG	1	0.827	0.901	25.176	12.190	12.190	0.000	0.000	0.000	0.000
57	P	77	THR	0	0.039	0.046	20.709	-0.580	-0.580	0.000	0.000	0.000	0.000
58	P	78	PHE	0	-0.025	-0.009	22.310	0.674	0.674	0.000	0.000	0.000	0.000
59	P	79	LEU	0	0.012	0.011	17.982	-0.778	-0.778	0.000	0.000	0.000	0.000
60	P	80	THR	0	0.046	0.011	20.778	0.875	0.875	0.000	0.000	0.000	0.000
61	P	81	ASP	-1	-0.783	-0.848	20.434	-16.015	-16.015	0.000	0.000	0.000	0.000
62	P	82	LEU	0	0.032	0.003	20.627	0.784	0.784	0.000	0.000	0.000	0.000
63	P	83	GLY	0	0.004	0.015	21.844	0.663	0.663	0.000	0.000	0.000	0.000
64	P	84	GLY	0	-0.045	-0.044	21.041	-0.438	-0.438	0.000	0.000	0.000	0.000
65	P	85	GLY	0	0.000	-0.001	17.188	-0.360	-0.360	0.000	0.000	0.000	0.000
66	P	86	LEU	0	0.004	0.019	15.802	-1.573	-1.573	0.000	0.000	0.000	0.000
67	P	87	LEU	0	-0.023	-0.020	15.272	1.121	1.121	0.000	0.000	0.000	0.000
68	P	88	GLN	0	-0.008	0.006	15.922	-1.009	-1.009	0.000	0.000	0.000	0.000
69	P	89	VAL	0	0.015	0.001	15.708	0.756	0.756	0.000	0.000	0.000	0.000
70	P	90	GLU	-1	-0.816	-0.897	18.227	-13.174	-13.174	0.000	0.000	0.000	0.000
71	P	91	MET	0	-0.006	0.002	18.984	-0.183	-0.183	0.000	0.000	0.000	0.000
72	P	92	VAL	0	-0.010	-0.012	21.606	-0.067	-0.067	0.000	0.000	0.000	0.000
73	P	93	THR	0	-0.051	-0.038	24.857	0.263	0.263	0.000	0.000	0.000	0.000
74	P	94	LEU	0	-0.003	0.002	20.545	0.255	0.255	0.000	0.000	0.000	0.000
75	P	95	GLN	0	-0.025	-0.034	24.885	0.736	0.736	0.000	0.000	0.000	0.000
76	P	96	GLU	-1	-0.863	-0.936	24.835	-11.613	-11.613	0.000	0.000	0.000	0.000
77	P	97	GLU	-1	-0.876	-0.926	24.593	-11.656	-11.656	0.000	0.000	0.000	0.000
78	P	98	ASP	-1	-0.803	-0.871	21.773	-13.283	-13.283	0.000	0.000	0.000	0.000
79	P	99	ALA	0	0.027	0.042	19.928	-0.942	-0.942	0.000	0.000	0.000	0.000
80	P	100	GLY	0	0.004	-0.001	18.187	0.625	0.625	0.000	0.000	0.000	0.000
81	P	101	GLU	-1	-0.857	-0.922	10.856	-29.130	-29.130	0.000	0.000	0.000	0.000
82	P	102	TYR	0	-0.051	-0.046	13.639	1.470	1.470	0.000	0.000	0.000	0.000
83	P	103	GLY	0	0.020	-0.001	12.039	-2.610	-2.610	0.000	0.000	0.000	0.000
84	P	105	MET	0	0.016	0.001	12.116	-2.300	-2.300	0.000	0.000	0.000	0.000
85	P	106	VAL	0	-0.012	-0.006	13.845	1.212	1.212	0.000	0.000	0.000	0.000
86	P	107	ASP	-1	-0.855	-0.940	16.132	-15.223	-15.223	0.000	0.000	0.000	0.000
87	P	108	GLY	0	0.051	0.020	19.069	0.878	0.878	0.000	0.000	0.000	0.000
88	P	109	ALA	0	0.001	-0.013	21.095	-0.076	-0.076	0.000	0.000	0.000	0.000
89	P	110	ARG	1	0.891	0.944	19.318	14.471	14.471	0.000	0.000	0.000	0.000
90	P	111	GLY	0	0.020	0.027	19.167	-0.388	-0.388	0.000	0.000	0.000	0.000
91	P	112	PRO	0	0.005	0.013	16.769	-0.611	-0.611	0.000	0.000	0.000	0.000
92	P	113	GLN	0	-0.046	-0.030	11.597	-2.547	-2.547	0.000	0.000	0.000	0.000
93	P	114	ILE	0	0.009	0.002	8.869	0.974	0.974	0.000	0.000	0.000	0.000
94	P	115	LEU	0	-0.078	-0.040	8.888	-2.481	-2.481	0.000	0.000	0.000	0.000
95	P	116	HIS	0	-0.054	-0.046	6.994	-7.887	-7.887	0.000	0.000	0.000	0.000
96	P	117	ARG	1	0.867	0.932	6.114	43.679	43.679	0.000	0.000	0.000	0.000
97	P	118	VAL	0	0.017	0.015	8.432	-2.636	-2.636	0.000	0.000	0.000	0.000
98	P	119	SER	0	-0.004	0.001	11.063	2.042	2.042	0.000	0.000	0.000	0.000
99	P	120	LEU	0	0.003	-0.004	12.803	-0.251	-0.251	0.000	0.000	0.000	0.000
100	P	121	ASN	0	-0.059	-0.037	14.594	1.123	1.123	0.000	0.000	0.000	0.000
101	P	122	ILE	0	0.024	0.007	18.429	0.000	0.000	0.000	0.000	0.000	0.000
102	P	123	LEU	0	-0.059	-0.037	21.322	0.169	0.169	0.000	0.000	0.000	0.000
103	P	124	PRO	0	-0.016	-0.009	23.851	0.257	0.257	0.000	0.000	0.000	0.000
104	P	125	PRO	-1	-0.934	-0.956	27.279	-10.486	-10.486	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:20:GLY)