FMO DATABASE

FMODB ID: PJM59

Calculation Name: 3F2Z-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F2Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L9G5

Base Structure: X-ray

Registration Date: 2018-03-01

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	151
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1437821.814641
FMO2-HF: Nuclear repulsion	1380545.168417
FMO2-HF: Total energy	-57276.646224
FMO2-MP2: Total energy	-57447.603982

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:291:ACE)

Summations of interaction energy for fragment #1(A:291: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.
-3.597	-4.135	4.691	-2.495	-1.659	0.006

Interaction energy analysis for fragmet #1(A:291:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.047

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	293	LYS	1	0.910	0.974	3.781	-0.545	0.860	-0.015	-0.658	-0.732	-0.002
4	A	294	LEU	0	-0.014	-0.007	6.093	-0.225	-0.225	0.000	0.000	0.000	0.000
5	A	295	SER	0	-0.011	-0.007	9.554	0.129	0.129	0.000	0.000	0.000	0.000
6	A	296	LYS	1	0.907	0.941	10.883	0.103	0.103	0.000	0.000	0.000	0.000
7	A	297	THR	0	-0.017	-0.003	14.370	0.023	0.023	0.000	0.000	0.000	0.000
8	A	298	ASP	-1	-0.848	-0.898	17.084	-0.192	-0.192	0.000	0.000	0.000	0.000
9	A	299	TRP	0	-0.046	-0.010	12.839	0.025	0.025	0.000	0.000	0.000	0.000
10	A	300	LYS	1	0.928	0.958	19.108	0.094	0.094	0.000	0.000	0.000	0.000
11	A	301	ILE	0	0.008	0.011	21.182	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	302	VAL	0	-0.044	-0.016	23.823	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	303	SER	0	-0.007	-0.011	26.318	0.003	0.003	0.000	0.000	0.000	0.000
14	A	304	PHE	0	0.028	-0.001	26.318	0.001	0.001	0.000	0.000	0.000	0.000
15	A	305	THR	0	-0.018	0.018	28.043	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	306	THR	0	-0.032	-0.035	28.673	0.001	0.001	0.000	0.000	0.000	0.000
17	A	307	GLU	-1	-0.851	-0.909	27.511	0.010	0.010	0.000	0.000	0.000	0.000
18	A	308	GLU	-1	-0.748	-0.846	28.223	0.028	0.028	0.000	0.000	0.000	0.000
19	A	309	ALA	0	0.018	0.002	29.309	0.000	0.000	0.000	0.000	0.000	0.000
20	A	310	SER	0	-0.068	-0.042	31.393	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	311	GLY	0	-0.016	-0.015	33.161	0.000	0.000	0.000	0.000	0.000	0.000
22	A	312	GLU	-1	-0.909	-0.944	27.580	0.059	0.059	0.000	0.000	0.000	0.000
23	A	313	GLY	0	-0.015	-0.004	29.146	0.001	0.001	0.000	0.000	0.000	0.000
24	A	314	SER	0	0.004	-0.021	29.917	0.000	0.000	0.000	0.000	0.000	0.000
25	A	315	ASN	0	-0.091	-0.052	25.840	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	316	ASN	0	0.083	0.044	23.696	0.004	0.004	0.000	0.000	0.000	0.000
27	A	317	GLY	0	0.051	0.042	24.580	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	318	HIS	0	-0.016	-0.008	25.531	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	319	ALA	0	0.031	-0.007	23.701	0.005	0.005	0.000	0.000	0.000	0.000
30	A	320	LYS	1	0.898	0.939	21.947	0.011	0.011	0.000	0.000	0.000	0.000
31	A	321	HIS	0	-0.005	-0.005	20.678	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	322	LEU	0	0.014	0.037	17.459	0.011	0.011	0.000	0.000	0.000	0.000
33	A	323	ILE	0	-0.056	-0.047	16.025	0.010	0.010	0.000	0.000	0.000	0.000
34	A	324	ASP	-1	-0.791	-0.878	16.793	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	325	GLY	0	-0.053	-0.016	13.674	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	326	ASN	0	-0.043	-0.014	14.405	0.022	0.022	0.000	0.000	0.000	0.000
37	A	327	ILE	0	0.060	0.028	11.642	0.017	0.017	0.000	0.000	0.000	0.000
38	A	328	GLU	-1	-0.831	-0.910	15.763	0.146	0.146	0.000	0.000	0.000	0.000
39	A	329	THR	0	-0.106	-0.048	18.946	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	330	PHE	0	0.029	-0.009	19.030	0.016	0.016	0.000	0.000	0.000	0.000
41	A	331	TRP	0	-0.056	-0.009	20.796	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	332	HIS	0	-0.064	-0.082	22.823	0.021	0.021	0.000	0.000	0.000	0.000
43	A	333	SER	0	-0.005	-0.016	25.718	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	334	ARG	1	0.936	0.992	28.342	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	335	TRP	0	-0.067	-0.052	30.512	0.000	0.000	0.000	0.000	0.000	0.000
46	A	336	GLN	0	-0.006	-0.003	33.834	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	337	GLY	0	-0.042	-0.029	36.203	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	338	GLY	0	-0.028	-0.005	37.887	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	339	SER	0	-0.013	-0.005	34.571	0.001	0.001	0.000	0.000	0.000	0.000
50	A	340	ASP	-1	-0.801	-0.876	33.106	0.021	0.021	0.000	0.000	0.000	0.000
51	A	341	PRO	0	-0.035	-0.004	33.913	0.005	0.005	0.000	0.000	0.000	0.000
52	A	342	LEU	0	-0.028	0.012	29.564	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	343	PRO	0	-0.014	-0.015	29.896	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	344	TYR	0	-0.037	-0.057	27.009	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	345	GLU	-1	-0.901	-0.962	25.614	0.012	0.012	0.000	0.000	0.000	0.000
56	A	346	ILE	0	0.016	0.005	22.139	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	347	ILE	0	-0.019	0.004	22.846	0.000	0.000	0.000	0.000	0.000	0.000
58	A	348	ILE	0	0.002	-0.001	17.603	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	349	ASP	-1	-0.770	-0.871	21.365	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	350	MET	0	0.004	-0.004	16.402	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	351	ASN	0	-0.082	-0.044	18.761	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	352	HIS	1	0.812	0.885	17.420	0.228	0.228	0.000	0.000	0.000	0.000
63	A	353	ARG	1	0.856	0.920	19.440	0.143	0.143	0.000	0.000	0.000	0.000
64	A	354	VAL	0	0.007	-0.006	13.531	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	355	LYS	1	0.982	1.000	15.024	0.208	0.208	0.000	0.000	0.000	0.000
66	A	356	ILE	0	-0.019	-0.020	13.066	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	357	ALA	0	-0.029	-0.016	9.672	0.021	0.021	0.000	0.000	0.000	0.000
68	A	358	GLN	0	-0.039	-0.036	7.711	0.113	0.113	0.000	0.000	0.000	0.000
69	A	359	ILE	0	0.020	0.025	10.808	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	360	GLU	-1	-0.794	-0.884	6.816	1.413	1.413	0.000	0.000	0.000	0.000
71	A	361	LEU	0	0.014	0.014	11.347	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	362	LEU	0	0.006	0.015	11.706	0.067	0.067	0.000	0.000	0.000	0.000
73	A	363	PRO	0	0.011	0.009	14.036	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	364	ARG	1	0.982	1.004	17.498	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	365	GLY	0	0.048	0.035	19.632	0.005	0.005	0.000	0.000	0.000	0.000
76	A	366	ARG	1	0.787	0.855	17.557	-0.190	-0.190	0.000	0.000	0.000	0.000
77	A	367	GLY	0	-0.004	0.009	22.560	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	368	SER	0	-0.067	-0.033	23.462	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	369	ASN	0	0.011	-0.007	26.111	0.009	0.009	0.000	0.000	0.000	0.000
80	A	370	ASN	0	0.022	-0.011	21.503	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	371	PRO	0	-0.026	0.003	24.431	0.013	0.013	0.000	0.000	0.000	0.000
82	A	372	ILE	0	-0.005	0.011	21.968	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	373	LYS	1	0.948	0.968	24.180	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	374	VAL	0	-0.037	-0.021	23.792	0.011	0.011	0.000	0.000	0.000	0.000
85	A	375	VAL	0	0.033	0.024	19.025	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	376	ARG	1	0.922	0.941	22.100	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	377	PHE	0	0.020	0.017	16.818	0.001	0.001	0.000	0.000	0.000	0.000
88	A	378	GLU	-1	-0.880	-0.932	20.871	0.008	0.008	0.000	0.000	0.000	0.000
89	A	379	ALA	0	-0.004	-0.003	19.947	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	380	SER	0	0.056	0.019	21.860	0.003	0.003	0.000	0.000	0.000	0.000
91	A	381	GLU	-1	-0.738	-0.871	23.280	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	382	ASP	-1	-0.826	-0.901	24.763	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	383	GLY	0	-0.001	0.005	26.961	0.000	0.000	0.000	0.000	0.000	0.000
94	A	384	THR	0	-0.073	-0.032	27.853	0.007	0.007	0.000	0.000	0.000	0.000
95	A	385	ASN	0	-0.088	-0.063	29.698	0.011	0.011	0.000	0.000	0.000	0.000
96	A	386	TRP	0	-0.008	0.006	23.094	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	387	GLU	-1	-0.946	-0.964	22.774	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	388	SER	0	-0.005	-0.011	23.927	0.004	0.004	0.000	0.000	0.000	0.000
99	A	389	ILE	0	-0.022	-0.019	17.415	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	390	GLY	0	0.022	0.004	19.476	0.011	0.011	0.000	0.000	0.000	0.000
101	A	391	GLN	0	-0.015	0.000	21.294	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	392	PHE	0	-0.003	-0.002	17.259	0.010	0.010	0.000	0.000	0.000	0.000
103	A	393	GLY	0	0.044	0.028	20.433	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	394	PHE	0	-0.008	0.004	18.369	0.025	0.025	0.000	0.000	0.000	0.000
105	A	395	THR	0	0.030	0.006	19.081	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	396	ASN	0	0.024	0.026	19.257	0.031	0.031	0.000	0.000	0.000	0.000
107	A	397	GLN	0	-0.054	-0.031	14.425	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	398	ASP	-1	-0.803	-0.919	16.656	0.231	0.231	0.000	0.000	0.000	0.000
109	A	399	ALA	0	-0.038	-0.006	11.888	0.026	0.026	0.000	0.000	0.000	0.000
110	A	400	ALA	0	0.040	0.014	9.443	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	401	LEU	0	-0.048	-0.003	11.581	0.058	0.058	0.000	0.000	0.000	0.000
112	A	402	LYS	1	0.861	0.912	5.554	-1.744	-1.744	0.000	0.000	0.000	0.000
113	A	403	TYR	0	-0.010	-0.024	11.425	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	404	TYR	0	0.000	-0.014	9.349	0.012	0.012	0.000	0.000	0.000	0.000
115	A	405	VAL	0	-0.009	0.006	13.902	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	406	LYS	1	0.956	0.984	16.124	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	407	SER	0	-0.038	-0.021	16.520	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	408	SER	0	0.046	0.023	17.088	0.003	0.003	0.000	0.000	0.000	0.000
119	A	409	THR	0	-0.057	-0.032	17.389	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	410	ALA	0	0.016	0.023	18.861	0.017	0.017	0.000	0.000	0.000	0.000
121	A	411	ARG	1	0.848	0.918	19.180	0.073	0.073	0.000	0.000	0.000	0.000
122	A	412	TYR	0	-0.021	0.000	20.635	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	413	ILE	0	0.004	-0.005	16.143	0.003	0.003	0.000	0.000	0.000	0.000
124	A	414	LYS	1	0.879	0.949	20.293	0.002	0.002	0.000	0.000	0.000	0.000
125	A	415	LEU	0	0.008	0.016	19.251	0.010	0.010	0.000	0.000	0.000	0.000
126	A	416	VAL	0	0.022	-0.002	21.425	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	417	ILE	0	-0.008	-0.009	23.395	0.013	0.013	0.000	0.000	0.000	0.000
128	A	418	PRO	0	-0.034	-0.018	25.852	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	419	ASP	-1	-0.752	-0.880	28.864	0.046	0.046	0.000	0.000	0.000	0.000
130	A	420	GLY	0	-0.055	-0.035	32.097	0.001	0.001	0.000	0.000	0.000	0.000
131	A	421	VAL	0	-0.038	-0.024	28.417	0.001	0.001	0.000	0.000	0.000	0.000
132	A	422	GLY	0	-0.047	-0.021	30.292	0.007	0.007	0.000	0.000	0.000	0.000
133	A	423	ASN	0	-0.007	0.011	26.601	0.014	0.014	0.000	0.000	0.000	0.000
134	A	424	GLY	0	0.047	0.013	29.430	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	425	THR	0	0.016	-0.002	30.224	0.003	0.003	0.000	0.000	0.000	0.000
136	A	426	VAL	0	-0.040	0.014	27.858	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	427	ALA	0	0.020	0.002	24.579	0.007	0.007	0.000	0.000	0.000	0.000
138	A	428	ALA	0	-0.001	0.004	22.998	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	429	ILE	0	-0.077	-0.042	17.023	0.020	0.020	0.000	0.000	0.000	0.000
140	A	430	ARG	1	0.810	0.898	15.916	-0.176	-0.176	0.000	0.000	0.000	0.000
141	A	431	GLU	-1	-0.852	-0.919	10.868	0.084	0.084	0.000	0.000	0.000	0.000
142	A	432	LEU	0	-0.005	0.008	13.830	0.041	0.041	0.000	0.000	0.000	0.000
143	A	433	ASP	-1	-0.823	-0.915	8.813	0.013	0.013	0.000	0.000	0.000	0.000
144	A	434	VAL	0	0.029	0.003	10.302	0.059	0.059	0.000	0.000	0.000	0.000
145	A	435	ARG	1	0.766	0.896	2.086	-3.200	-5.143	4.706	-1.837	-0.927	0.008
146	A	436	GLY	0	0.071	0.018	8.139	0.164	0.164	0.000	0.000	0.000	0.000
147	A	437	THR	0	-0.045	-0.008	9.841	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	438	VAL	0	0.034	0.011	12.478	0.079	0.079	0.000	0.000	0.000	0.000
149	A	439	VAL	0	-0.039	-0.014	15.381	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	440	ASN	0	-0.034	-0.025	18.574	0.032	0.032	0.000	0.000	0.000	0.000
151	A	441	NME	0	0.031	0.022	20.966	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:291:ACE)