FMO DATABASE

FMODB ID: 82M7Y

Calculation Name: 2NTZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q38420

Base Structure: X-ray

Registration Date: 2023-06-20

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1666728.405257
FMO2-HF: Nuclear repulsion	1590707.062316
FMO2-HF: Total energy	-76021.342941
FMO2-MP2: Total energy	-76242.576563

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:144:GLN)

Summations of interaction energy for fragment #1(A:144:GLN)

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.
-0.905	1.175	-0.024	-1.133	-0.924	0

Interaction energy analysis for fragmet #1(A:144:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.017

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	146	ALA	0	-0.045	-0.039	3.869	-0.937	1.143	-0.024	-1.133	-0.924
4	A	147	LEU	0	-0.011	0.023	6.814	0.214	0.214	0.000	0.000	0.000
5	A	148	GLN	0	0.045	0.032	10.397	-0.012	-0.012	0.000	0.000	0.000
6	A	149	HIS	0	-0.033	-0.029	13.471	-0.006	-0.006	0.000	0.000	0.000
7	A	150	SER	0	0.120	0.101	15.765	-0.050	-0.050	0.000	0.000	0.000
8	A	151	ILE	0	-0.032	-0.056	17.488	0.024	0.024	0.000	0.000	0.000
9	A	152	ARG	1	0.933	0.951	18.459	-0.290	-0.290	0.000	0.000	0.000
10	A	153	GLU	-1	-0.890	-0.932	10.954	0.627	0.627	0.000	0.000	0.000
11	A	154	ILE	0	-0.034	-0.031	15.355	0.008	0.008	0.000	0.000	0.000
12	A	155	GLY	0	0.024	-0.003	16.266	-0.002	-0.002	0.000	0.000	0.000
13	A	156	LEU	0	0.118	0.073	12.415	-0.002	-0.002	0.000	0.000	0.000
14	A	157	ARG	1	0.903	0.955	12.353	-0.577	-0.577	0.000	0.000	0.000
15	A	158	LEU	0	-0.021	-0.014	14.297	-0.033	-0.033	0.000	0.000	0.000
16	A	159	MET	0	-0.030	-0.024	17.672	-0.034	-0.034	0.000	0.000	0.000
17	A	160	ARG	1	0.954	0.983	9.533	-0.667	-0.667	0.000	0.000	0.000
18	A	161	MET	0	-0.043	-0.042	15.555	-0.009	-0.009	0.000	0.000	0.000
19	A	162	LYS	1	0.891	0.943	18.185	-0.224	-0.224	0.000	0.000	0.000
20	A	163	ASN	0	-0.016	-0.009	19.455	-0.036	-0.036	0.000	0.000	0.000
21	A	164	ASP	-1	-0.965	-0.962	19.085	0.201	0.201	0.000	0.000	0.000
22	A	165	GLY	0	-0.011	0.002	21.535	-0.014	-0.014	0.000	0.000	0.000
23	A	166	MET	0	-0.038	-0.008	19.169	-0.006	-0.006	0.000	0.000	0.000
24	A	167	SER	0	0.024	0.020	24.256	0.008	0.008	0.000	0.000	0.000
25	A	168	GLN	0	0.072	0.025	24.345	0.008	0.008	0.000	0.000	0.000
26	A	169	LYS	1	0.928	0.973	25.124	-0.128	-0.128	0.000	0.000	0.000
27	A	170	ASP	-1	-0.836	-0.920	24.613	0.164	0.164	0.000	0.000	0.000
28	A	171	ILE	0	0.045	0.030	20.144	0.013	0.013	0.000	0.000	0.000
29	A	172	ALA	0	-0.130	-0.077	21.749	0.018	0.018	0.000	0.000	0.000
30	A	173	ALA	0	-0.016	0.003	23.621	0.001	0.001	0.000	0.000	0.000
31	A	174	LYS	1	0.912	0.967	17.748	-0.232	-0.232	0.000	0.000	0.000
32	A	175	GLU	-1	-0.838	-0.955	15.485	0.486	0.486	0.000	0.000	0.000
33	A	176	GLY	0	-0.020	0.022	18.698	0.021	0.021	0.000	0.000	0.000
34	A	177	LEU	0	-0.063	-0.040	18.976	0.003	0.003	0.000	0.000	0.000
35	A	178	SER	0	0.013	-0.011	23.154	-0.024	-0.024	0.000	0.000	0.000
36	A	179	GLN	0	0.078	0.021	26.608	0.002	0.002	0.000	0.000	0.000
37	A	180	ALA	0	0.050	0.033	27.773	0.002	0.002	0.000	0.000	0.000
38	A	181	LYS	1	1.013	0.996	21.687	-0.313	-0.313	0.000	0.000	0.000
39	A	182	VAL	0	0.067	0.036	22.497	0.008	0.008	0.000	0.000	0.000
40	A	183	THR	0	0.043	0.008	23.999	0.006	0.006	0.000	0.000	0.000
41	A	184	ARG	1	0.927	0.972	25.991	-0.179	-0.179	0.000	0.000	0.000
42	A	185	ALA	0	0.000	0.007	20.890	0.003	0.003	0.000	0.000	0.000
43	A	186	LEU	0	0.005	-0.012	21.725	-0.004	-0.004	0.000	0.000	0.000
44	A	187	GLN	0	-0.029	-0.008	22.960	-0.008	-0.008	0.000	0.000	0.000
45	A	188	ALA	0	0.029	0.021	22.844	-0.007	-0.007	0.000	0.000	0.000
46	A	189	ALA	0	-0.086	-0.014	19.359	0.004	0.004	0.000	0.000	0.000
47	A	190	SER	0	-0.049	-0.023	21.092	0.002	0.002	0.000	0.000	0.000
48	A	191	ALA	0	-0.039	-0.021	23.835	-0.013	-0.013	0.000	0.000	0.000
49	A	192	PRO	0	0.062	0.051	23.827	0.017	0.017	0.000	0.000	0.000
50	A	193	GLU	-1	-0.874	-0.959	20.148	0.299	0.299	0.000	0.000	0.000
51	A	194	GLU	-1	-0.857	-0.932	23.286	0.175	0.175	0.000	0.000	0.000
52	A	195	LEU	0	-0.002	-0.002	26.044	-0.001	-0.001	0.000	0.000	0.000
53	A	196	VAL	0	-0.133	-0.043	21.208	0.002	0.002	0.000	0.000	0.000
54	A	197	ALA	0	-0.020	-0.016	23.467	0.004	0.004	0.000	0.000	0.000
55	A	198	LEU	0	-0.005	-0.005	24.477	-0.003	-0.003	0.000	0.000	0.000
56	A	199	PHE	0	-0.077	-0.016	25.287	-0.011	-0.011	0.000	0.000	0.000
57	A	200	PRO	0	0.043	0.019	24.477	0.010	0.010	0.000	0.000	0.000
58	A	201	VAL	0	0.056	0.028	22.243	0.020	0.020	0.000	0.000	0.000
59	A	202	GLN	0	-0.022	0.008	18.604	0.003	0.003	0.000	0.000	0.000
60	A	203	SER	0	-0.029	-0.045	19.575	0.011	0.011	0.000	0.000	0.000
61	A	204	GLU	-1	-0.938	-0.952	21.869	0.189	0.189	0.000	0.000	0.000
62	A	205	LEU	0	-0.014	0.027	24.296	-0.013	-0.013	0.000	0.000	0.000
63	A	206	THR	0	0.028	0.016	25.190	0.015	0.015	0.000	0.000	0.000
64	A	207	PHE	0	-0.055	-0.024	26.060	-0.005	-0.005	0.000	0.000	0.000
65	A	208	SER	0	-0.015	-0.041	27.603	-0.007	-0.007	0.000	0.000	0.000
66	A	209	ASP	-1	-0.824	-0.954	29.080	0.155	0.155	0.000	0.000	0.000
67	A	210	TYR	0	0.095	0.012	22.012	0.005	0.005	0.000	0.000	0.000
68	A	211	LYS	1	0.891	0.972	27.775	-0.146	-0.146	0.000	0.000	0.000
69	A	212	THR	0	-0.065	-0.018	30.316	-0.004	-0.004	0.000	0.000	0.000
70	A	213	LEU	0	-0.006	0.033	26.821	-0.006	-0.006	0.000	0.000	0.000
71	A	214	CYS	0	0.053	-0.009	27.680	-0.005	-0.005	0.000	0.000	0.000
72	A	215	ALA	0	-0.130	-0.021	29.611	-0.006	-0.006	0.000	0.000	0.000
73	A	216	VAL	0	0.078	-0.002	32.677	-0.005	-0.005	0.000	0.000	0.000
74	A	217	GLY	0	-0.048	-0.031	30.482	-0.002	-0.002	0.000	0.000	0.000
75	A	218	ASP	-1	-0.914	-0.975	31.326	0.126	0.126	0.000	0.000	0.000
76	A	219	GLU	-1	-0.970	-1.002	33.600	0.102	0.102	0.000	0.000	0.000
77	A	220	MET	0	-0.010	0.061	34.337	-0.009	-0.009	0.000	0.000	0.000
78	A	221	GLY	0	-0.083	-0.062	36.927	-0.002	-0.002	0.000	0.000	0.000
79	A	222	ASN	0	-0.018	0.027	29.786	0.003	0.003	0.000	0.000	0.000
80	A	223	LYS	1	0.901	0.975	32.776	-0.091	-0.091	0.000	0.000	0.000
81	A	224	ASN	0	0.063	0.022	32.447	0.003	0.003	0.000	0.000	0.000
82	A	225	LEU	0	-0.061	-0.019	33.424	-0.006	-0.006	0.000	0.000	0.000
83	A	226	GLU	-1	-0.879	-0.971	34.990	0.090	0.090	0.000	0.000	0.000
84	A	227	PHE	0	0.017	0.011	29.354	-0.001	-0.001	0.000	0.000	0.000
85	A	228	ASP	-1	-0.912	-0.963	31.763	0.124	0.124	0.000	0.000	0.000
86	A	229	GLN	0	-0.023	-0.025	33.440	0.001	0.001	0.000	0.000	0.000
87	A	230	LEU	0	0.091	0.064	34.146	-0.002	-0.002	0.000	0.000	0.000
88	A	231	ILE	0	-0.068	-0.036	29.643	0.000	0.000	0.000	0.000	0.000
89	A	232	GLN	0	-0.079	-0.047	33.489	-0.006	-0.006	0.000	0.000	0.000
90	A	233	ASN	0	-0.039	-0.033	36.363	0.001	0.001	0.000	0.000	0.000
91	A	234	ILE	0	0.054	0.042	33.687	-0.001	-0.001	0.000	0.000	0.000
92	A	235	SER	0	-0.042	-0.035	34.024	0.000	0.000	0.000	0.000	0.000
93	A	236	PRO	0	-0.002	0.000	35.040	0.000	0.000	0.000	0.000	0.000
94	A	237	GLU	-1	-0.806	-0.931	36.946	0.088	0.088	0.000	0.000	0.000
95	A	238	ILE	0	-0.060	0.003	31.067	0.002	0.002	0.000	0.000	0.000
96	A	239	ASN	0	0.018	0.005	32.984	0.006	0.006	0.000	0.000	0.000
97	A	240	ASP	-1	-1.106	-1.023	33.952	0.075	0.075	0.000	0.000	0.000
98	A	241	ILE	0	-0.018	-0.026	34.643	-0.002	-0.002	0.000	0.000	0.000
99	A	242	LEU	0	-0.081	-0.028	28.725	0.002	0.002	0.000	0.000	0.000
100	A	243	SER	0	-0.075	-0.032	32.854	-0.003	-0.003	0.000	0.000	0.000
101	A	244	ILE	0	-0.026	-0.020	35.459	-0.001	-0.001	0.000	0.000	0.000
102	A	245	GLU	-1	-0.893	-0.948	35.977	0.076	0.076	0.000	0.000	0.000
103	A	246	GLU	-1	-1.016	-0.994	35.087	0.097	0.097	0.000	0.000	0.000
104	A	247	MET	0	0.000	-0.009	34.532	-0.001	-0.001	0.000	0.000	0.000
105	A	248	ALA	0	0.036	0.036	29.293	0.003	0.003	0.000	0.000	0.000
106	A	249	GLU	-1	-0.839	-0.959	25.733	0.165	0.165	0.000	0.000	0.000
107	A	250	ASP	-1	-0.970	-0.989	29.174	0.128	0.128	0.000	0.000	0.000
108	A	251	GLU	-1	-0.949	-0.980	32.420	0.097	0.097	0.000	0.000	0.000
109	A	252	VAL	0	0.056	0.061	29.459	-0.004	-0.004	0.000	0.000	0.000
110	A	253	LYS	1	0.934	0.954	29.487	-0.165	-0.165	0.000	0.000	0.000
111	A	254	ASN	0	-0.027	-0.025	31.868	0.002	0.002	0.000	0.000	0.000
112	A	255	LYS	1	0.906	0.968	34.941	-0.097	-0.097	0.000	0.000	0.000
113	A	256	ILE	0	0.101	0.034	30.680	-0.003	-0.003	0.000	0.000	0.000
114	A	257	LEU	0	0.013	-0.015	31.545	-0.002	-0.002	0.000	0.000	0.000
115	A	258	ARG	1	0.870	0.925	34.091	-0.101	-0.101	0.000	0.000	0.000
116	A	259	LEU	0	-0.049	0.000	36.446	-0.007	-0.007	0.000	0.000	0.000
117	A	260	ILE	0	0.050	0.053	31.132	-0.003	-0.003	0.000	0.000	0.000
118	A	261	THR	0	0.033	0.005	34.998	-0.004	-0.004	0.000	0.000	0.000
119	A	262	LYS	1	0.995	1.009	36.846	-0.087	-0.087	0.000	0.000	0.000
120	A	263	GLU	-1	-0.967	-1.018	38.877	0.079	0.079	0.000	0.000	0.000
121	A	264	ALA	0	0.026	0.013	36.282	0.000	0.000	0.000	0.000	0.000
122	A	265	SER	0	-0.069	-0.026	38.228	0.001	0.001	0.000	0.000	0.000
123	A	266	LEU	0	-0.147	-0.062	41.085	-0.005	-0.005	0.000	0.000	0.000
124	A	267	LEU	0	0.016	0.008	38.587	-0.004	-0.004	0.000	0.000	0.000
125	A	268	THR	0	0.032	-0.020	39.794	-0.004	-0.004	0.000	0.000	0.000
126	A	269	ASP	-1	-0.892	-0.941	42.203	0.072	0.072	0.000	0.000	0.000
127	A	270	LYS	1	0.932	0.974	45.514	-0.072	-0.072	0.000	0.000	0.000
128	A	271	GLY	0	0.063	0.020	46.115	0.002	0.002	0.000	0.000	0.000
129	A	272	SER	0	-0.030	-0.006	47.755	-0.001	-0.001	0.000	0.000	0.000
130	A	273	LYS	1	0.765	0.876	47.519	-0.068	-0.068	0.000	0.000	0.000
131	A	274	ASP	-1	-0.829	-0.906	52.820	0.048	0.048	0.000	0.000	0.000
132	A	275	LYS	1	0.926	0.955	55.636	-0.046	-0.046	0.000	0.000	0.000
133	A	276	SER	0	-0.080	-0.068	57.936	0.000	0.000	0.000	0.000	0.000
134	A	277	VAL	0	0.072	0.045	58.575	0.001	0.001	0.000	0.000	0.000
135	A	278	VAL	0	-0.021	0.002	61.355	-0.001	-0.001	0.000	0.000	0.000
136	A	279	THR	0	0.003	0.002	63.545	0.001	0.001	0.000	0.000	0.000
137	A	280	GLU	-1	-0.905	-0.955	65.850	0.036	0.036	0.000	0.000	0.000
138	A	281	LEU	0	-0.044	0.000	68.929	0.000	0.000	0.000	0.000	0.000
139	A	282	TRP	0	0.027	0.003	71.625	0.000	0.000	0.000	0.000	0.000
140	A	283	LYS	1	0.934	0.976	70.596	-0.036	-0.036	0.000	0.000	0.000
141	A	284	PHE	0	-0.019	0.014	73.887	0.000	0.000	0.000	0.000	0.000
142	A	285	GLH	0	-0.009	-0.007	76.606	0.000	0.000	0.000	0.000	0.000
143	A	286	ASP	-1	-0.897	-0.960	79.192	0.027	0.027	0.000	0.000	0.000
144	A	287	LYS	1	0.935	0.971	78.448	-0.028	-0.028	0.000	0.000	0.000
145	A	288	ASP	-1	-0.886	-0.954	76.892	0.029	0.029	0.000	0.000	0.000
146	A	289	ARG	1	0.876	0.981	77.631	-0.027	-0.027	0.000	0.000	0.000
147	A	290	PHE	0	-0.006	-0.028	73.839	0.001	0.001	0.000	0.000	0.000
148	A	291	ALA	0	0.062	0.018	74.177	-0.001	-0.001	0.000	0.000	0.000
149	A	292	ARG	1	0.965	0.973	69.435	-0.033	-0.033	0.000	0.000	0.000
150	A	293	LYS	1	0.969	1.004	65.122	-0.039	-0.039	0.000	0.000	0.000
151	A	294	ARG	1	0.942	0.960	64.835	-0.035	-0.035	0.000	0.000	0.000
152	A	295	VAL	0	-0.057	-0.057	61.299	-0.001	-0.001	0.000	0.000	0.000
153	A	296	LYS	1	0.964	1.011	60.780	-0.036	-0.036	0.000	0.000	0.000
154	A	297	GLY	0	0.082	0.075	59.098	-0.001	-0.001	0.000	0.000	0.000
155	A	298	ARG	1	0.947	0.966	58.688	-0.039	-0.039	0.000	0.000	0.000
156	A	299	ALA	0	0.002	-0.020	61.318	-0.001	-0.001	0.000	0.000	0.000
157	A	300	PHE	0	-0.027	0.004	64.454	0.001	0.001	0.000	0.000	0.000
158	A	301	SER	0	-0.033	-0.023	66.511	-0.001	-0.001	0.000	0.000	0.000
159	A	302	TYR	0	0.035	0.011	69.397	0.001	0.001	0.000	0.000	0.000
160	A	303	GLU	-1	-0.890	-0.944	69.993	0.034	0.034	0.000	0.000	0.000
161	A	304	PHE	0	0.009	-0.022	73.482	0.000	0.000	0.000	0.000	0.000
162	A	305	ASN	0	-0.036	-0.009	76.692	-0.001	-0.001	0.000	0.000	0.000
163	A	306	ARG	1	0.946	0.968	78.831	-0.025	-0.025	0.000	0.000	0.000
164	A	307	LEU	0	0.059	0.004	79.141	0.000	0.000	0.000	0.000	0.000
165	A	308	SER	0	0.058	0.047	83.622	-0.001	-0.001	0.000	0.000	0.000
166	A	309	LYS	1	0.949	0.979	85.874	-0.022	-0.022	0.000	0.000	0.000
167	A	310	GLU	-1	-0.924	-0.956	87.498	0.023	0.023	0.000	0.000	0.000
168	A	311	LEU	0	0.038	-0.001	82.213	0.000	0.000	0.000	0.000	0.000
169	A	312	GLN	0	-0.075	-0.047	82.548	0.000	0.000	0.000	0.000	0.000
170	A	313	GLU	-1	-0.932	-0.966	83.382	0.022	0.022	0.000	0.000	0.000
171	A	314	GLU	-1	-0.811	-0.893	83.327	0.024	0.024	0.000	0.000	0.000
172	A	315	LEU	0	-0.034	-0.008	78.732	0.000	0.000	0.000	0.000	0.000
173	A	316	ASP	-1	-0.855	-0.934	81.125	0.024	0.024	0.000	0.000	0.000
174	A	317	ARG	1	0.931	0.963	82.174	-0.021	-0.021	0.000	0.000	0.000
175	A	318	MET	0	-0.021	-0.020	81.035	0.000	0.000	0.000	0.000	0.000
176	A	319	ILE	0	-0.035	-0.003	76.355	0.001	0.001	0.000	0.000	0.000
177	A	320	GLY	0	-0.008	-0.014	78.437	0.000	0.000	0.000	0.000	0.000
178	A	321	HIS	0	-0.050	-0.022	80.931	0.000	0.000	0.000	0.000	0.000
179	A	322	ILE	0	0.011	-0.015	74.784	0.000	0.000	0.000	0.000	0.000
180	A	323	LEU	0	-0.011	0.003	74.791	0.000	0.000	0.000	0.000	0.000
181	A	324	ARG	1	0.949	0.989	76.923	-0.022	-0.022	0.000	0.000	0.000
182	A	325	LYS	1	0.933	0.972	76.261	-0.026	-0.026	0.000	0.000	0.000
183	A	326	SER	0	-0.099	-0.052	74.249	0.000	0.000	0.000	0.000	0.000
184	A	327	LEU	0	-0.051	-0.032	74.336	0.000	0.000	0.000	0.000	0.000
185	A	328	ASP	-1	-0.894	-0.936	77.769	0.019	0.019	0.000	0.000	0.000
186	A	329	LYS	1	0.954	0.994	79.258	-0.019	-0.019	0.000	0.000	0.000
187	A	330	LYS	1	1.014	1.010	81.273	-0.019	-0.019	0.000	0.000	0.000
188	A	331	PRO	0	-0.058	-0.039	83.118	0.000	0.000	0.000	0.000	0.000
189	A	332	LYS	1	1.031	1.018	85.678	-0.016	-0.016	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:GLN)