FMO DATABASE

FMODB ID: PZ21N

Calculation Name: 2NRR-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYA3

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	152
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1551404.306438
FMO2-HF: Nuclear repulsion	1490566.169857
FMO2-HF: Total energy	-60838.136581
FMO2-MP2: Total energy	-61017.403756

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:344:MET)

Summations of interaction energy for fragment #1(A:344:MET)

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.
-81.457	-77.127	15.65	-9.073	-10.905	-0.033

Interaction energy analysis for fragmet #1(A:344:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.913

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	346	ALA	0	0.107	0.049	2.894	-2.733	0.586	0.193	-1.758	-1.754	-0.013
4	A	347	LEU	0	-0.002	-0.008	5.383	3.745	3.886	-0.001	-0.008	-0.132	0.000
5	A	348	GLU	-1	-0.870	-0.945	2.673	-29.950	-28.717	0.386	-0.341	-1.277	-0.003
6	A	349	GLU	-1	-0.925	-0.989	2.123	-76.713	-72.745	4.552	-3.765	-4.754	-0.050
7	A	350	LEU	0	-0.010	-0.009	4.465	4.359	4.499	0.000	-0.036	-0.104	0.000
8	A	351	MET	0	0.004	0.006	7.381	1.774	1.774	0.000	0.000	0.000	0.000
9	A	352	LYS	1	0.841	0.918	2.315	29.800	25.329	10.520	-3.165	-2.884	0.033
10	A	353	LEU	0	-0.029	0.001	8.038	1.440	1.440	0.000	0.000	0.000	0.000
11	A	354	LEU	0	-0.042	-0.025	10.148	1.503	1.503	0.000	0.000	0.000	0.000
12	A	355	ASN	0	-0.045	-0.008	11.570	0.391	0.391	0.000	0.000	0.000	0.000
13	A	356	MET	0	-0.040	-0.008	11.889	0.739	0.739	0.000	0.000	0.000	0.000
14	A	357	LYS	1	0.938	0.974	12.795	12.986	12.986	0.000	0.000	0.000	0.000
15	A	358	ASP	-1	-0.902	-0.953	14.258	-15.615	-15.615	0.000	0.000	0.000	0.000
16	A	359	PHE	0	0.043	-0.001	6.738	-0.262	-0.262	0.000	0.000	0.000	0.000
17	A	360	PRO	0	-0.028	-0.014	9.166	1.629	1.629	0.000	0.000	0.000	0.000
18	A	361	TYR	0	0.020	0.013	12.126	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	362	ARG	1	0.842	0.921	13.589	13.768	13.768	0.000	0.000	0.000	0.000
20	A	363	ILE	0	0.009	0.010	12.156	0.296	0.296	0.000	0.000	0.000	0.000
21	A	364	GLU	-1	-0.737	-0.844	16.715	-12.176	-12.176	0.000	0.000	0.000	0.000
22	A	365	GLY	0	0.025	0.022	19.919	-0.286	-0.286	0.000	0.000	0.000	0.000
23	A	366	ILE	0	-0.042	-0.021	21.320	0.500	0.500	0.000	0.000	0.000	0.000
24	A	367	ASP	-1	-0.845	-0.937	24.853	-11.092	-11.092	0.000	0.000	0.000	0.000
25	A	368	ILE	0	-0.033	-0.008	27.205	0.269	0.269	0.000	0.000	0.000	0.000
26	A	369	SER	0	-0.001	0.010	30.804	0.077	0.077	0.000	0.000	0.000	0.000
27	A	370	HIS	0	0.066	-0.001	33.270	0.287	0.287	0.000	0.000	0.000	0.000
28	A	371	LEU	0	-0.034	0.006	37.011	0.278	0.278	0.000	0.000	0.000	0.000
29	A	372	GLN	0	-0.031	-0.023	37.345	0.100	0.100	0.000	0.000	0.000	0.000
30	A	373	GLY	0	0.019	0.002	39.261	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	374	LYS	1	0.884	0.931	40.992	6.998	6.998	0.000	0.000	0.000	0.000
32	A	375	TYR	0	-0.071	-0.053	39.655	0.199	0.199	0.000	0.000	0.000	0.000
33	A	376	THR	0	0.074	0.083	35.005	0.001	0.001	0.000	0.000	0.000	0.000
34	A	377	VAL	0	-0.057	-0.045	32.831	0.075	0.075	0.000	0.000	0.000	0.000
35	A	378	ALA	0	0.036	0.032	30.091	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	379	SER	0	-0.039	-0.028	28.488	0.220	0.220	0.000	0.000	0.000	0.000
37	A	380	LEU	0	-0.013	-0.006	24.183	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	381	VAL	0	-0.014	-0.002	20.720	0.266	0.266	0.000	0.000	0.000	0.000
39	A	382	VAL	0	0.010	-0.004	20.221	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	383	PHE	0	-0.010	-0.010	15.340	0.189	0.189	0.000	0.000	0.000	0.000
41	A	384	GLU	-1	-0.915	-0.970	16.362	-15.283	-15.283	0.000	0.000	0.000	0.000
42	A	385	ASP	-1	-0.897	-0.967	11.418	-24.977	-24.977	0.000	0.000	0.000	0.000
43	A	386	GLY	0	0.015	0.027	11.874	-1.349	-1.349	0.000	0.000	0.000	0.000
44	A	387	PHE	0	-0.052	-0.030	12.718	0.443	0.443	0.000	0.000	0.000	0.000
45	A	388	PRO	0	0.007	0.011	16.246	0.683	0.683	0.000	0.000	0.000	0.000
46	A	389	LYS	1	0.918	0.965	18.875	16.416	16.416	0.000	0.000	0.000	0.000
47	A	390	LYS	1	0.942	0.962	22.052	12.727	12.727	0.000	0.000	0.000	0.000
48	A	391	GLY	0	-0.023	-0.004	25.267	0.423	0.423	0.000	0.000	0.000	0.000
49	A	392	ASP	-1	-0.837	-0.919	23.972	-12.057	-12.057	0.000	0.000	0.000	0.000
50	A	393	TYR	0	-0.121	-0.079	22.390	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	394	ARG	1	0.872	0.944	26.741	9.927	9.927	0.000	0.000	0.000	0.000
52	A	395	ARG	1	0.917	0.962	29.143	9.801	9.801	0.000	0.000	0.000	0.000
53	A	396	TYR	0	-0.064	-0.031	29.285	0.216	0.216	0.000	0.000	0.000	0.000
54	A	397	LYS	1	0.951	0.986	33.969	7.777	7.777	0.000	0.000	0.000	0.000
55	A	398	ILE	0	-0.006	0.001	33.984	0.002	0.002	0.000	0.000	0.000	0.000
56	A	399	GLU	-1	-0.807	-0.895	38.465	-7.568	-7.568	0.000	0.000	0.000	0.000
57	A	400	GLN	0	-0.077	-0.044	42.126	0.101	0.101	0.000	0.000	0.000	0.000
58	A	401	ASP	-1	-0.803	-0.874	38.374	-7.766	-7.766	0.000	0.000	0.000	0.000
59	A	402	HIS	0	-0.043	-0.021	40.737	0.119	0.119	0.000	0.000	0.000	0.000
60	A	403	PRO	0	-0.057	-0.045	39.593	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	404	ASP	-1	-0.855	-0.918	37.528	-8.060	-8.060	0.000	0.000	0.000	0.000
62	A	405	ASP	-1	-0.824	-0.932	32.288	-9.185	-9.185	0.000	0.000	0.000	0.000
63	A	406	TYR	0	-0.015	-0.017	31.398	-0.371	-0.371	0.000	0.000	0.000	0.000
64	A	407	GLU	-1	-0.853	-0.920	33.541	-7.756	-7.756	0.000	0.000	0.000	0.000
65	A	408	SER	0	0.025	0.013	33.885	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	409	ILE	0	-0.022	-0.009	28.564	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	410	ARG	1	0.902	0.942	30.790	8.276	8.276	0.000	0.000	0.000	0.000
68	A	411	THR	0	-0.049	-0.036	32.714	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	412	VAL	0	-0.042	-0.031	29.540	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	413	VAL	0	0.008	0.011	27.166	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	414	LYS	1	0.879	0.939	29.627	8.458	8.458	0.000	0.000	0.000	0.000
72	A	415	ARG	1	0.899	0.960	32.482	8.413	8.413	0.000	0.000	0.000	0.000
73	A	416	ARG	1	0.772	0.871	24.839	11.542	11.542	0.000	0.000	0.000	0.000
74	A	417	TYR	0	0.044	-0.009	23.823	0.020	0.020	0.000	0.000	0.000	0.000
75	A	418	SER	0	-0.056	-0.022	29.243	0.044	0.044	0.000	0.000	0.000	0.000
76	A	419	LYS	1	0.849	0.922	31.676	9.007	9.007	0.000	0.000	0.000	0.000
77	A	420	HIS	0	-0.039	-0.007	27.398	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	421	PRO	0	0.029	0.008	24.370	0.099	0.099	0.000	0.000	0.000	0.000
79	A	422	LEU	0	0.004	0.010	22.506	0.017	0.017	0.000	0.000	0.000	0.000
80	A	423	PRO	0	-0.043	-0.005	18.919	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	424	ASN	0	0.039	0.009	15.161	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	425	LEU	0	0.015	0.000	13.308	-0.195	-0.195	0.000	0.000	0.000	0.000
83	A	426	LEU	0	-0.027	-0.004	16.935	0.129	0.129	0.000	0.000	0.000	0.000
84	A	427	PHE	0	0.029	0.014	17.397	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	428	VAL	0	0.002	-0.018	19.477	0.533	0.533	0.000	0.000	0.000	0.000
86	A	429	ASP	-1	-0.821	-0.892	22.416	-12.863	-12.863	0.000	0.000	0.000	0.000
87	A	430	GLY	0	-0.009	-0.028	23.638	0.614	0.614	0.000	0.000	0.000	0.000
88	A	431	GLY	0	0.045	0.027	23.796	-0.461	-0.461	0.000	0.000	0.000	0.000
89	A	432	ILE	0	0.039	0.017	24.639	0.056	0.056	0.000	0.000	0.000	0.000
90	A	433	GLY	0	0.021	0.020	26.325	0.100	0.100	0.000	0.000	0.000	0.000
91	A	434	GLN	0	0.031	-0.003	27.063	-0.131	-0.131	0.000	0.000	0.000	0.000
92	A	435	VAL	0	0.022	0.018	22.346	0.035	0.035	0.000	0.000	0.000	0.000
93	A	436	ASN	0	0.014	-0.019	25.067	-0.285	-0.285	0.000	0.000	0.000	0.000
94	A	437	ALA	0	-0.005	0.014	27.513	0.202	0.202	0.000	0.000	0.000	0.000
95	A	438	ALA	0	0.007	-0.001	25.443	0.192	0.192	0.000	0.000	0.000	0.000
96	A	439	ILE	0	-0.006	-0.005	23.185	0.039	0.039	0.000	0.000	0.000	0.000
97	A	440	GLU	-1	-0.906	-0.957	26.512	-9.301	-9.301	0.000	0.000	0.000	0.000
98	A	441	ALA	0	-0.042	-0.013	29.761	0.248	0.248	0.000	0.000	0.000	0.000
99	A	442	LEU	0	-0.018	-0.014	24.318	0.195	0.195	0.000	0.000	0.000	0.000
100	A	443	LYS	1	0.983	0.992	26.766	10.464	10.464	0.000	0.000	0.000	0.000
101	A	444	GLU	-1	-0.845	-0.902	30.012	-8.252	-8.252	0.000	0.000	0.000	0.000
102	A	445	ILE	0	-0.111	-0.052	30.114	0.279	0.279	0.000	0.000	0.000	0.000
103	A	446	GLY	0	-0.027	-0.007	31.296	0.009	0.009	0.000	0.000	0.000	0.000
104	A	447	LYS	1	0.834	0.919	26.875	9.692	9.692	0.000	0.000	0.000	0.000
105	A	448	ASP	-1	-0.869	-0.930	23.632	-10.803	-10.803	0.000	0.000	0.000	0.000
106	A	449	CYS	0	-0.042	-0.032	20.396	-0.390	-0.390	0.000	0.000	0.000	0.000
107	A	450	PRO	0	0.000	0.025	16.595	0.359	0.359	0.000	0.000	0.000	0.000
108	A	451	VAL	0	0.011	-0.009	19.177	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	452	VAL	0	-0.009	0.000	15.473	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	453	GLY	0	0.049	0.022	18.599	0.335	0.335	0.000	0.000	0.000	0.000
111	A	454	LEU	0	-0.025	-0.016	16.949	-0.645	-0.645	0.000	0.000	0.000	0.000
112	A	455	ALA	0	0.039	0.018	20.601	0.559	0.559	0.000	0.000	0.000	0.000
113	A	456	LYS	1	0.764	0.877	22.775	12.277	12.277	0.000	0.000	0.000	0.000
114	A	457	LYS	1	0.835	0.902	24.387	11.774	11.774	0.000	0.000	0.000	0.000
115	A	458	GLU	-1	-0.829	-0.884	22.465	-12.941	-12.941	0.000	0.000	0.000	0.000
116	A	459	GLU	-1	-0.873	-0.940	17.754	-14.725	-14.725	0.000	0.000	0.000	0.000
117	A	460	THR	0	-0.038	-0.036	17.621	-1.175	-1.175	0.000	0.000	0.000	0.000
118	A	461	VAL	0	0.017	0.015	14.466	0.414	0.414	0.000	0.000	0.000	0.000
119	A	462	VAL	0	-0.022	-0.007	17.934	0.594	0.594	0.000	0.000	0.000	0.000
120	A	463	PHE	0	0.026	-0.016	16.610	-0.359	-0.359	0.000	0.000	0.000	0.000
121	A	464	GLU	-1	-0.882	-0.934	19.270	-13.708	-13.708	0.000	0.000	0.000	0.000
122	A	465	ASN	0	-0.006	-0.002	21.841	0.263	0.263	0.000	0.000	0.000	0.000
123	A	466	ARG	1	0.876	0.940	21.356	12.246	12.246	0.000	0.000	0.000	0.000
124	A	467	GLU	-1	-0.894	-0.958	20.908	-12.294	-12.294	0.000	0.000	0.000	0.000
125	A	468	ILE	0	-0.032	-0.011	14.877	0.071	0.071	0.000	0.000	0.000	0.000
126	A	469	HIS	0	-0.038	-0.018	17.605	-0.665	-0.665	0.000	0.000	0.000	0.000
127	A	470	LEU	0	-0.015	-0.005	12.184	-0.852	-0.852	0.000	0.000	0.000	0.000
128	A	471	PRO	0	0.022	0.004	13.103	0.649	0.649	0.000	0.000	0.000	0.000
129	A	472	HIS	0	0.051	0.027	14.163	-0.581	-0.581	0.000	0.000	0.000	0.000
130	A	473	ASP	-1	-0.884	-0.955	12.211	-21.328	-21.328	0.000	0.000	0.000	0.000
131	A	474	HIS	0	0.001	0.014	8.318	-3.250	-3.250	0.000	0.000	0.000	0.000
132	A	475	PRO	0	0.057	0.024	5.450	2.834	2.834	0.000	0.000	0.000	0.000
133	A	476	VAL	0	0.013	0.003	7.291	1.093	1.093	0.000	0.000	0.000	0.000
134	A	477	LEU	0	-0.014	0.017	9.406	1.973	1.973	0.000	0.000	0.000	0.000
135	A	478	ARG	1	0.846	0.919	11.146	22.274	22.274	0.000	0.000	0.000	0.000
136	A	479	LEU	0	0.033	0.025	8.940	1.493	1.493	0.000	0.000	0.000	0.000
137	A	480	LEU	0	0.036	0.011	11.970	1.761	1.761	0.000	0.000	0.000	0.000
138	A	481	VAL	0	-0.035	-0.014	14.505	1.473	1.473	0.000	0.000	0.000	0.000
139	A	482	GLN	0	0.030	0.026	13.880	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	483	ILE	0	-0.009	-0.006	13.625	1.133	1.133	0.000	0.000	0.000	0.000
141	A	484	ARG	1	0.950	0.991	17.417	15.360	15.360	0.000	0.000	0.000	0.000
142	A	485	ASP	-1	-0.923	-0.970	19.822	-14.367	-14.367	0.000	0.000	0.000	0.000
143	A	486	GLU	-1	-0.873	-0.899	20.173	-13.337	-13.337	0.000	0.000	0.000	0.000
144	A	487	THR	0	-0.041	-0.032	20.965	0.717	0.717	0.000	0.000	0.000	0.000
145	A	488	HIS	0	0.046	0.022	23.440	0.599	0.599	0.000	0.000	0.000	0.000
146	A	489	ARG	1	0.894	0.933	21.148	14.951	14.951	0.000	0.000	0.000	0.000
147	A	490	PHE	0	-0.028	-0.013	25.942	0.589	0.589	0.000	0.000	0.000	0.000
148	A	491	ALA	0	0.003	0.025	27.636	0.500	0.500	0.000	0.000	0.000	0.000
149	A	492	VAL	0	-0.020	-0.005	29.571	0.440	0.440	0.000	0.000	0.000	0.000
150	A	493	SER	0	-0.094	-0.060	30.507	0.302	0.302	0.000	0.000	0.000	0.000
151	A	494	TYR	0	-0.046	-0.028	32.590	0.292	0.292	0.000	0.000	0.000	0.000
152	A	0	NME	0	0.027	0.020	34.811	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:344:MET)