FMO DATABASE

FMODB ID: MN5LZ

Calculation Name: 2NN6-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: I

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1600599.244366
FMO2-HF: Nuclear repulsion	1529977.17977
FMO2-HF: Total energy	-70622.064596
FMO2-MP2: Total energy	-70824.307034

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(I:6:ARG)

Summations of interaction energy for fragment #1(I:6:ARG)

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.
-15.824	-12.548	-0.026	-1.425	-1.823	0

Interaction energy analysis for fragmet #1(I:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.962 / q_NPA : 0.976

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	I	8	CYS	0	0.016	0.038	3.818	-2.124	0.247	-0.037	-1.258	-1.075
4	I	9	ILE	0	0.045	0.033	6.966	1.156	1.156	0.000	0.000	0.000
5	I	10	PRO	0	0.005	-0.011	10.422	0.052	0.052	0.000	0.000	0.000
6	I	11	GLY	0	-0.099	-0.062	12.830	1.283	1.283	0.000	0.000	0.000
7	I	12	GLU	-1	-0.952	-0.967	8.343	-25.840	-25.840	0.000	0.000	0.000
8	I	13	ARG	1	0.908	0.933	12.129	16.532	16.532	0.000	0.000	0.000
9	I	14	LEU	0	-0.048	-0.020	7.235	-1.000	-1.000	0.000	0.000	0.000
10	I	15	CYS	0	0.055	0.053	11.424	0.590	0.590	0.000	0.000	0.000
11	I	16	ASN	0	-0.078	-0.106	14.193	-0.087	-0.087	0.000	0.000	0.000
12	I	17	LEU	0	-0.040	-0.011	17.499	-0.190	-0.190	0.000	0.000	0.000
13	I	18	GLU	-1	-0.896	-0.952	19.732	-13.241	-13.241	0.000	0.000	0.000
14	I	19	GLU	-1	-0.875	-0.981	14.428	-20.785	-20.785	0.000	0.000	0.000
15	I	20	GLY	0	0.084	0.056	16.506	-0.038	-0.038	0.000	0.000	0.000
16	I	21	SER	0	-0.053	-0.029	17.558	0.377	0.377	0.000	0.000	0.000
17	I	22	PRO	0	-0.005	-0.015	14.442	-0.467	-0.467	0.000	0.000	0.000
18	I	23	GLY	0	0.036	0.017	15.671	0.874	0.874	0.000	0.000	0.000
19	I	24	SER	0	-0.079	-0.110	11.671	0.529	0.529	0.000	0.000	0.000
20	I	25	GLY	0	-0.006	-0.040	12.552	-0.479	-0.479	0.000	0.000	0.000
21	I	26	THR	0	-0.008	0.011	13.323	-0.310	-0.310	0.000	0.000	0.000
22	I	27	TYR	0	-0.058	-0.017	16.025	1.142	1.142	0.000	0.000	0.000
23	I	28	THR	0	0.045	0.025	17.162	-0.653	-0.653	0.000	0.000	0.000
24	I	29	ARG	1	0.916	0.954	19.713	12.268	12.268	0.000	0.000	0.000
25	I	30	HIS	0	0.004	-0.015	21.992	-0.286	-0.286	0.000	0.000	0.000
26	I	31	GLY	0	0.076	0.050	22.062	0.112	0.112	0.000	0.000	0.000
27	I	32	TYR	0	0.019	0.019	16.865	-0.080	-0.080	0.000	0.000	0.000
28	I	33	ILE	0	-0.020	0.026	12.652	0.304	0.304	0.000	0.000	0.000
29	I	34	PHE	0	-0.010	0.010	14.071	-0.714	-0.714	0.000	0.000	0.000
30	I	35	SER	0	0.024	0.005	10.940	-0.192	-0.192	0.000	0.000	0.000
31	I	36	SER	0	-0.022	0.016	13.063	-0.116	-0.116	0.000	0.000	0.000
32	I	37	LEU	0	0.015	-0.014	12.710	0.246	0.246	0.000	0.000	0.000
33	I	38	ALA	0	0.029	-0.004	11.508	-0.457	-0.457	0.000	0.000	0.000
34	I	39	GLY	0	0.038	0.040	9.776	1.214	1.214	0.000	0.000	0.000
35	I	40	CYS	0	-0.031	0.012	3.734	-2.365	-2.177	0.002	-0.046	-0.143
36	I	41	LEU	0	0.056	0.021	3.657	2.924	3.371	0.010	-0.093	-0.364
37	I	42	MET	0	-0.027	-0.022	4.307	-4.925	-4.655	-0.001	-0.028	-0.241
38	I	43	LYS	1	0.967	0.990	6.883	31.497	31.497	0.000	0.000	0.000
39	I	44	SER	0	0.018	0.000	9.130	-0.044	-0.044	0.000	0.000	0.000
40	I	45	SER	0	-0.030	0.001	12.476	-0.377	-0.377	0.000	0.000	0.000
41	I	46	GLU	-1	-0.862	-0.929	14.800	-14.836	-14.836	0.000	0.000	0.000
42	I	47	ASN	0	-0.033	-0.024	18.454	-0.402	-0.402	0.000	0.000	0.000
43	I	48	GLY	0	-0.023	-0.037	20.937	0.693	0.693	0.000	0.000	0.000
44	I	49	ALA	0	-0.068	-0.018	20.422	0.280	0.280	0.000	0.000	0.000
45	I	50	LEU	0	-0.010	0.022	18.077	-0.046	-0.046	0.000	0.000	0.000
46	I	51	PRO	0	-0.033	-0.012	13.081	0.015	0.015	0.000	0.000	0.000
47	I	52	VAL	0	0.024	0.048	14.444	0.361	0.361	0.000	0.000	0.000
48	I	53	VAL	0	-0.031	-0.019	9.940	-1.788	-1.788	0.000	0.000	0.000
49	I	54	SER	0	-0.012	-0.030	10.343	1.935	1.935	0.000	0.000	0.000
50	I	55	VAL	0	0.072	0.054	8.747	-2.182	-2.182	0.000	0.000	0.000
51	I	56	VAL	0	-0.017	0.040	5.851	1.364	1.364	0.000	0.000	0.000
52	I	57	ARG	1	0.921	0.963	9.013	15.369	15.369	0.000	0.000	0.000
53	I	58	GLU	-1	-0.867	-0.939	10.979	-18.884	-18.884	0.000	0.000	0.000
54	I	59	THR	0	-0.112	-0.031	12.560	0.972	0.972	0.000	0.000	0.000
55	I	60	GLU	-1	-0.850	-0.936	13.217	-17.575	-17.575	0.000	0.000	0.000
56	I	61	SER	0	-0.083	-0.033	15.577	0.730	0.730	0.000	0.000	0.000
57	I	62	GLN	0	0.048	0.019	19.296	0.433	0.433	0.000	0.000	0.000
58	I	63	LEU	0	-0.032	-0.060	21.087	0.288	0.288	0.000	0.000	0.000
59	I	64	LEU	0	0.041	0.012	21.807	-0.150	-0.150	0.000	0.000	0.000
60	I	65	PRO	0	-0.061	-0.021	26.166	0.083	0.083	0.000	0.000	0.000
61	I	66	ASP	-1	-0.855	-0.940	29.805	-9.262	-9.262	0.000	0.000	0.000
62	I	67	VAL	0	0.036	-0.004	31.482	0.243	0.243	0.000	0.000	0.000
63	I	68	GLY	0	0.017	0.026	34.869	0.173	0.173	0.000	0.000	0.000
64	I	69	ALA	0	0.011	0.012	32.969	-0.055	-0.055	0.000	0.000	0.000
65	I	70	ILE	0	0.052	-0.007	34.518	0.230	0.230	0.000	0.000	0.000
66	I	71	VAL	0	-0.057	-0.036	33.787	-0.290	-0.290	0.000	0.000	0.000
67	I	72	THR	0	-0.012	0.022	33.184	0.251	0.251	0.000	0.000	0.000
68	I	73	CYS	0	0.007	-0.042	35.062	-0.177	-0.177	0.000	0.000	0.000
69	I	74	LYN	0	-0.038	0.043	37.570	0.187	0.187	0.000	0.000	0.000
70	I	75	VAL	0	0.043	0.030	39.955	-0.096	-0.096	0.000	0.000	0.000
71	I	76	SER	0	-0.050	-0.011	41.956	-0.124	-0.124	0.000	0.000	0.000
72	I	77	SER	0	-0.011	-0.009	43.789	0.141	0.141	0.000	0.000	0.000
73	I	78	ILE	0	0.028	0.006	47.153	-0.058	-0.058	0.000	0.000	0.000
74	I	79	ASN	0	0.003	0.035	49.989	0.188	0.188	0.000	0.000	0.000
75	I	80	SER	0	0.029	-0.005	52.541	-0.055	-0.055	0.000	0.000	0.000
76	I	81	ARG	1	0.949	0.968	54.110	5.370	5.370	0.000	0.000	0.000
77	I	82	PHE	0	0.014	-0.009	49.313	-0.034	-0.034	0.000	0.000	0.000
78	I	83	ALA	0	0.055	0.032	46.766	0.047	0.047	0.000	0.000	0.000
79	I	84	LYS	1	0.927	0.964	42.041	6.851	6.851	0.000	0.000	0.000
80	I	85	VAL	0	-0.032	-0.010	40.250	0.045	0.045	0.000	0.000	0.000
81	I	86	HIS	0	0.012	-0.002	36.308	-0.210	-0.210	0.000	0.000	0.000
82	I	87	ILE	0	-0.002	0.008	32.949	0.093	0.093	0.000	0.000	0.000
83	I	88	LEU	0	-0.039	-0.017	31.360	-0.098	-0.098	0.000	0.000	0.000
84	I	89	TYR	0	-0.007	0.030	27.944	-0.221	-0.221	0.000	0.000	0.000
85	I	90	VAL	0	0.023	0.017	29.357	0.250	0.250	0.000	0.000	0.000
86	I	91	GLY	0	0.043	0.008	30.000	-0.204	-0.204	0.000	0.000	0.000
87	I	92	SER	0	-0.040	-0.058	28.655	0.076	0.076	0.000	0.000	0.000
88	I	93	MET	0	0.052	0.030	21.557	-0.159	-0.159	0.000	0.000	0.000
89	I	94	PRO	0	-0.134	-0.026	24.052	-0.332	-0.332	0.000	0.000	0.000
90	I	95	LEU	0	0.147	0.067	21.885	0.311	0.311	0.000	0.000	0.000
91	I	96	LYS	1	0.827	0.925	23.954	10.777	10.777	0.000	0.000	0.000
92	I	97	ASN	0	0.123	0.055	26.288	0.369	0.369	0.000	0.000	0.000
93	I	98	SER	0	-0.050	-0.022	26.941	0.262	0.262	0.000	0.000	0.000
94	I	99	PHE	0	0.026	0.020	28.972	0.176	0.176	0.000	0.000	0.000
95	I	100	ARG	1	0.964	0.976	31.186	8.354	8.354	0.000	0.000	0.000
96	I	101	GLY	0	-0.009	-0.014	32.945	0.032	0.032	0.000	0.000	0.000
97	I	102	THR	0	-0.050	-0.021	35.926	0.271	0.271	0.000	0.000	0.000
98	I	103	ILE	0	-0.066	-0.012	36.765	-0.099	-0.099	0.000	0.000	0.000
99	I	104	ARG	1	0.797	0.939	39.484	7.358	7.358	0.000	0.000	0.000
100	I	105	LYS	1	0.956	1.009	43.318	6.642	6.642	0.000	0.000	0.000
101	I	106	GLU	-1	-0.851	-0.946	45.591	-6.321	-6.321	0.000	0.000	0.000
102	I	107	ASP	-1	-0.843	-0.932	49.345	-5.641	-5.641	0.000	0.000	0.000
103	I	108	VAL	0	0.002	0.001	51.872	-0.008	-0.008	0.000	0.000	0.000
104	I	109	ARG	1	0.931	0.967	47.128	6.257	6.257	0.000	0.000	0.000
105	I	110	ALA	0	-0.046	-0.015	47.743	-0.150	-0.150	0.000	0.000	0.000
106	I	111	THR	0	-0.051	-0.032	49.384	-0.008	-0.008	0.000	0.000	0.000
107	I	112	GLU	-1	-0.793	-0.904	50.223	-5.939	-5.939	0.000	0.000	0.000
108	I	113	LYS	1	0.861	0.961	52.528	5.674	5.674	0.000	0.000	0.000
109	I	114	ASP	-1	-0.878	-0.942	55.586	-5.509	-5.509	0.000	0.000	0.000
110	I	115	LYS	1	0.940	0.947	56.990	5.335	5.335	0.000	0.000	0.000
111	I	116	VAL	0	-0.002	0.006	55.980	0.092	0.092	0.000	0.000	0.000
112	I	117	GLU	-1	-0.871	-0.932	55.339	-5.228	-5.228	0.000	0.000	0.000
113	I	118	ILE	0	0.034	0.033	50.257	-0.046	-0.046	0.000	0.000	0.000
114	I	119	TYR	0	-0.046	-0.034	52.368	-0.082	-0.082	0.000	0.000	0.000
115	I	120	LYS	1	0.857	0.935	54.518	5.078	5.078	0.000	0.000	0.000
116	I	121	SER	0	0.060	0.028	50.712	0.013	0.013	0.000	0.000	0.000
117	I	122	PHE	0	0.042	0.015	47.001	-0.059	-0.059	0.000	0.000	0.000
118	I	123	ARG	1	0.949	0.983	48.934	5.656	5.656	0.000	0.000	0.000
119	I	124	PRO	0	-0.001	-0.005	47.177	-0.094	-0.094	0.000	0.000	0.000
120	I	125	GLY	0	0.078	0.013	45.006	-0.141	-0.141	0.000	0.000	0.000
121	I	126	ASP	-1	-0.873	-1.003	44.254	-6.482	-6.482	0.000	0.000	0.000
122	I	127	ILE	0	0.079	0.021	38.473	-0.098	-0.098	0.000	0.000	0.000
123	I	128	VAL	0	-0.068	-0.018	41.099	0.099	0.099	0.000	0.000	0.000
124	I	129	LEU	0	0.016	0.053	39.374	-0.254	-0.254	0.000	0.000	0.000
125	I	130	ALA	0	0.055	-0.033	39.189	0.208	0.208	0.000	0.000	0.000
126	I	131	LYS	1	0.978	1.005	38.092	7.144	7.144	0.000	0.000	0.000
127	I	132	VAL	0	-0.048	-0.021	35.418	0.192	0.192	0.000	0.000	0.000
128	I	133	ILE	0	-0.120	-0.007	38.658	0.052	0.052	0.000	0.000	0.000
129	I	134	SER	0	0.009	-0.008	39.345	-0.140	-0.140	0.000	0.000	0.000
130	I	135	LEU	0	0.021	0.013	34.839	0.134	0.134	0.000	0.000	0.000
131	I	136	GLY	0	0.068	0.036	39.134	-0.034	-0.034	0.000	0.000	0.000
132	I	137	ASP	-1	-0.883	-0.949	35.319	-8.156	-8.156	0.000	0.000	0.000
133	I	138	ALA	0	-0.032	-0.023	38.614	-0.026	-0.026	0.000	0.000	0.000
134	I	139	GLN	0	-0.036	-0.028	41.423	0.003	0.003	0.000	0.000	0.000
135	I	140	SER	0	0.003	0.020	37.342	0.046	0.046	0.000	0.000	0.000
136	I	141	ASN	0	-0.003	-0.060	38.280	0.025	0.025	0.000	0.000	0.000
137	I	142	TYR	0	0.010	0.000	33.342	-0.088	-0.088	0.000	0.000	0.000
138	I	143	LEU	0	0.050	0.049	39.219	0.116	0.116	0.000	0.000	0.000
139	I	144	LEU	0	0.082	0.002	37.974	-0.159	-0.159	0.000	0.000	0.000
140	I	145	THR	0	-0.038	-0.019	41.762	0.245	0.245	0.000	0.000	0.000
141	I	146	THR	0	-0.013	-0.044	43.350	-0.141	-0.141	0.000	0.000	0.000
142	I	147	ALA	0	-0.072	-0.026	45.789	0.124	0.124	0.000	0.000	0.000
143	I	148	GLU	-1	-0.833	-0.935	43.952	-6.841	-6.841	0.000	0.000	0.000
144	I	149	ASN	0	-0.055	-0.033	47.013	0.076	0.076	0.000	0.000	0.000
145	I	150	GLU	-1	-0.921	-0.945	41.523	-7.200	-7.200	0.000	0.000	0.000
146	I	151	LEU	0	-0.131	0.026	41.271	-0.080	-0.080	0.000	0.000	0.000
147	I	152	GLY	0	-0.004	-0.002	44.278	0.145	0.145	0.000	0.000	0.000
148	I	153	VAL	0	-0.021	-0.052	44.057	-0.181	-0.181	0.000	0.000	0.000
149	I	154	VAL	0	-0.012	-0.017	41.110	0.068	0.068	0.000	0.000	0.000
150	I	155	VAL	0	0.029	0.046	42.019	-0.157	-0.157	0.000	0.000	0.000
151	I	156	ALA	0	-0.028	0.008	44.857	0.122	0.122	0.000	0.000	0.000
152	I	157	HIS	0	-0.025	-0.011	44.708	-0.123	-0.123	0.000	0.000	0.000
153	I	158	SER	0	-0.010	-0.031	49.680	0.096	0.096	0.000	0.000	0.000
154	I	159	GLU	-1	-0.889	-0.946	53.008	-5.227	-5.227	0.000	0.000	0.000
155	I	160	SER	0	-0.047	-0.032	55.484	0.011	0.011	0.000	0.000	0.000
156	I	161	GLY	0	0.034	0.024	51.398	-0.028	-0.028	0.000	0.000	0.000
157	I	162	ILE	0	-0.087	-0.050	50.460	-0.094	-0.094	0.000	0.000	0.000
158	I	163	GLN	0	0.071	0.032	45.964	-0.041	-0.041	0.000	0.000	0.000
159	I	164	MET	0	-0.046	-0.043	49.274	0.152	0.152	0.000	0.000	0.000
160	I	165	VAL	0	0.010	0.011	49.284	-0.147	-0.147	0.000	0.000	0.000
161	I	166	PRO	0	0.021	-0.004	49.394	0.103	0.103	0.000	0.000	0.000
162	I	167	ILE	0	-0.026	0.000	52.333	-0.003	-0.003	0.000	0.000	0.000
163	I	168	SER	0	0.029	0.008	54.912	0.062	0.062	0.000	0.000	0.000
164	I	169	TRP	0	0.019	0.000	53.311	-0.108	-0.108	0.000	0.000	0.000
165	I	170	CYS	0	-0.044	-0.026	53.038	-0.090	-0.090	0.000	0.000	0.000
166	I	171	GLU	-1	-0.937	-0.972	54.131	-5.143	-5.143	0.000	0.000	0.000
167	I	172	MET	0	0.028	0.029	48.455	-0.095	-0.095	0.000	0.000	0.000
168	I	173	GLN	0	0.006	-0.020	53.225	0.129	0.129	0.000	0.000	0.000
169	I	174	CYS	0	-0.113	0.022	53.703	-0.097	-0.097	0.000	0.000	0.000
170	I	175	PRO	0	-0.001	0.000	53.706	0.102	0.102	0.000	0.000	0.000
171	I	176	LYS	1	0.935	0.974	55.716	5.577	5.577	0.000	0.000	0.000
172	I	177	THR	0	0.047	0.030	57.536	0.104	0.104	0.000	0.000	0.000
173	I	178	HIS	0	0.023	0.002	58.959	-0.042	-0.042	0.000	0.000	0.000
174	I	179	THR	0	-0.001	-0.001	56.886	0.041	0.041	0.000	0.000	0.000
175	I	180	LYS	1	0.991	1.008	57.891	4.773	4.773	0.000	0.000	0.000
176	I	181	GLU	-1	-0.888	-0.971	53.290	-5.713	-5.713	0.000	0.000	0.000
177	I	182	PHE	0	-0.010	-0.011	55.896	0.001	0.001	0.000	0.000	0.000
178	I	183	ARG	1	0.869	0.943	47.517	6.174	6.174	0.000	0.000	0.000
179	I	184	LYS	1	0.814	0.892	49.083	6.154	6.154	0.000	0.000	0.000
180	I	185	VAL	0	-0.040	0.007	47.229	-0.206	-0.206	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:6:ARG)