FMO DATABASE

FMODB ID: R13Z8

Calculation Name: 2NTZ-A-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	191
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1672351.403944
FMO2-HF: Nuclear repulsion	1596159.175871
FMO2-HF: Total energy	-76192.228072
FMO2-MP2: Total energy	-76413.97913

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:143:ACE )

Summations of interaction energy for fragment #1(A:143: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.
1.829	2.56	-0.005	-0.349	-0.377	0

Interaction energy analysis for fragmet #1(A:143:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.003

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	145	THR	0	-0.001	0.002	3.860	1.228	1.959	-0.005	-0.349	-0.377
4	A	146	ALA	0	-0.043	-0.036	6.868	0.047	0.047	0.000	0.000	0.000
5	A	147	LEU	0	-0.008	0.024	10.673	0.036	0.036	0.000	0.000	0.000
6	A	148	GLN	0	0.043	0.032	14.268	0.006	0.006	0.000	0.000	0.000
7	A	149	HIS	0	-0.036	-0.033	16.540	0.011	0.011	0.000	0.000	0.000
8	A	150	SER	0	0.122	0.101	17.718	0.017	0.017	0.000	0.000	0.000
9	A	151	ILE	0	-0.034	-0.055	19.874	-0.015	-0.015	0.000	0.000	0.000
10	A	152	ARG	1	0.929	0.950	19.705	0.038	0.038	0.000	0.000	0.000
11	A	153	GLU	-1	-0.882	-0.931	13.248	-0.219	-0.219	0.000	0.000	0.000
12	A	154	ILE	0	-0.032	-0.031	17.986	-0.014	-0.014	0.000	0.000	0.000
13	A	155	GLY	0	0.021	-0.005	19.311	-0.009	-0.009	0.000	0.000	0.000
14	A	156	LEU	0	0.112	0.072	14.713	-0.013	-0.013	0.000	0.000	0.000
15	A	157	ARG	1	0.911	0.958	16.159	0.257	0.257	0.000	0.000	0.000
16	A	158	LEU	0	-0.020	-0.014	17.526	0.004	0.004	0.000	0.000	0.000
17	A	159	MET	0	-0.034	-0.023	20.677	0.010	0.010	0.000	0.000	0.000
18	A	160	ARG	1	0.954	0.982	12.852	0.361	0.361	0.000	0.000	0.000
19	A	161	MET	0	-0.040	-0.041	19.184	-0.002	-0.002	0.000	0.000	0.000
20	A	162	LYS	1	0.885	0.940	21.634	0.093	0.093	0.000	0.000	0.000
21	A	163	ASN	0	-0.012	-0.008	22.012	0.021	0.021	0.000	0.000	0.000
22	A	164	ASP	-1	-0.965	-0.962	22.055	-0.151	-0.151	0.000	0.000	0.000
23	A	165	GLY	0	-0.012	0.003	24.662	0.003	0.003	0.000	0.000	0.000
24	A	166	MET	0	-0.038	-0.009	23.010	-0.003	-0.003	0.000	0.000	0.000
25	A	167	SER	0	0.026	0.020	27.882	0.004	0.004	0.000	0.000	0.000
26	A	168	GLN	0	0.068	0.023	28.016	-0.004	-0.004	0.000	0.000	0.000
27	A	169	LYS	1	0.931	0.975	29.093	0.064	0.064	0.000	0.000	0.000
28	A	170	ASP	-1	-0.837	-0.920	28.690	-0.093	-0.093	0.000	0.000	0.000
29	A	171	ILE	0	0.044	0.030	24.185	-0.006	-0.006	0.000	0.000	0.000
30	A	172	ALA	0	-0.125	-0.076	26.295	-0.005	-0.005	0.000	0.000	0.000
31	A	173	ALA	0	-0.017	0.003	28.272	0.003	0.003	0.000	0.000	0.000
32	A	174	LYS	1	0.910	0.967	22.250	0.169	0.169	0.000	0.000	0.000
33	A	175	GLU	-1	-0.839	-0.955	20.224	-0.232	-0.232	0.000	0.000	0.000
34	A	176	GLY	0	-0.021	0.022	23.619	0.000	0.000	0.000	0.000	0.000
35	A	177	LEU	0	-0.063	-0.041	23.327	0.007	0.007	0.000	0.000	0.000
36	A	178	SER	0	0.014	-0.012	27.792	0.007	0.007	0.000	0.000	0.000
37	A	179	GLN	0	0.076	0.020	30.603	0.000	0.000	0.000	0.000	0.000
38	A	180	ALA	0	0.051	0.034	31.404	0.001	0.001	0.000	0.000	0.000
39	A	181	LYS	1	1.013	0.996	25.665	0.094	0.094	0.000	0.000	0.000
40	A	182	VAL	0	0.066	0.038	26.057	-0.001	-0.001	0.000	0.000	0.000
41	A	183	THR	0	0.044	0.008	27.280	-0.003	-0.003	0.000	0.000	0.000
42	A	184	ARG	1	0.925	0.971	28.904	0.054	0.054	0.000	0.000	0.000
43	A	185	ALA	0	0.001	0.007	23.973	0.002	0.002	0.000	0.000	0.000
44	A	186	LEU	0	0.005	-0.011	24.675	0.004	0.004	0.000	0.000	0.000
45	A	187	GLN	0	-0.028	-0.007	25.765	0.007	0.007	0.000	0.000	0.000
46	A	188	ALA	0	0.027	0.019	25.147	0.005	0.005	0.000	0.000	0.000
47	A	189	ALA	0	-0.087	-0.014	21.699	0.002	0.002	0.000	0.000	0.000
48	A	190	SER	0	-0.046	-0.021	23.105	0.002	0.002	0.000	0.000	0.000
49	A	191	ALA	0	-0.039	-0.022	25.387	0.006	0.006	0.000	0.000	0.000
50	A	192	PRO	0	0.060	0.050	24.999	-0.002	-0.002	0.000	0.000	0.000
51	A	193	GLU	-1	-0.874	-0.958	20.727	-0.036	-0.036	0.000	0.000	0.000
52	A	194	GLU	-1	-0.856	-0.931	23.758	0.003	0.003	0.000	0.000	0.000
53	A	195	LEU	0	-0.003	-0.003	26.013	0.004	0.004	0.000	0.000	0.000
54	A	196	VAL	0	-0.130	-0.042	21.863	-0.001	-0.001	0.000	0.000	0.000
55	A	197	ALA	0	-0.019	-0.016	23.375	0.002	0.002	0.000	0.000	0.000
56	A	198	LEU	0	-0.004	-0.005	24.362	0.002	0.002	0.000	0.000	0.000
57	A	199	PHE	0	-0.078	-0.017	25.683	0.000	0.000	0.000	0.000	0.000
58	A	200	PRO	0	0.043	0.020	24.668	0.003	0.003	0.000	0.000	0.000
59	A	201	VAL	0	0.054	0.026	23.081	0.002	0.002	0.000	0.000	0.000
60	A	202	GLN	0	-0.020	0.009	19.779	-0.010	-0.010	0.000	0.000	0.000
61	A	203	SER	0	-0.028	-0.045	20.734	-0.007	-0.007	0.000	0.000	0.000
62	A	204	GLU	-1	-0.938	-0.951	23.071	-0.020	-0.020	0.000	0.000	0.000
63	A	205	LEU	0	-0.015	0.026	25.459	-0.001	-0.001	0.000	0.000	0.000
64	A	206	THR	0	0.030	0.015	26.855	-0.009	-0.009	0.000	0.000	0.000
65	A	207	PHE	0	-0.056	-0.025	28.517	0.000	0.000	0.000	0.000	0.000
66	A	208	SER	0	-0.015	-0.039	29.680	0.001	0.001	0.000	0.000	0.000
67	A	209	ASP	-1	-0.824	-0.955	30.497	-0.018	-0.018	0.000	0.000	0.000
68	A	210	TYR	0	0.093	0.011	23.449	-0.003	-0.003	0.000	0.000	0.000
69	A	211	LYS	1	0.891	0.972	29.419	0.030	0.030	0.000	0.000	0.000
70	A	212	THR	0	-0.058	-0.014	32.240	0.002	0.002	0.000	0.000	0.000
71	A	213	LEU	0	-0.009	0.030	27.942	0.002	0.002	0.000	0.000	0.000
72	A	214	CYS	0	0.051	-0.011	29.319	0.002	0.002	0.000	0.000	0.000
73	A	215	ALA	0	-0.129	-0.020	31.098	0.001	0.001	0.000	0.000	0.000
74	A	216	VAL	0	0.077	-0.001	33.669	0.001	0.001	0.000	0.000	0.000
75	A	217	GLY	0	-0.048	-0.035	31.645	0.002	0.002	0.000	0.000	0.000
76	A	218	ASP	-1	-0.916	-0.977	32.396	-0.023	-0.023	0.000	0.000	0.000
77	A	219	GLU	-1	-0.972	-1.002	34.844	-0.016	-0.016	0.000	0.000	0.000
78	A	220	MET	0	-0.017	0.059	34.708	0.003	0.003	0.000	0.000	0.000
79	A	221	GLY	0	-0.044	-0.030	37.381	0.001	0.001	0.000	0.000	0.000
80	A	222	ASN	0	-0.018	0.023	30.975	0.001	0.001	0.000	0.000	0.000
81	A	223	LYS	1	0.872	0.949	33.629	0.001	0.001	0.000	0.000	0.000
82	A	224	ASN	0	0.067	0.010	32.535	0.001	0.001	0.000	0.000	0.000
83	A	225	LEU	0	-0.064	0.005	33.474	-0.001	-0.001	0.000	0.000	0.000
84	A	226	GLU	-1	-0.886	-0.979	35.239	0.000	0.000	0.000	0.000	0.000
85	A	227	PHE	0	0.013	0.009	29.928	0.001	0.001	0.000	0.000	0.000
86	A	228	ASP	-1	-0.908	-0.961	30.929	0.018	0.018	0.000	0.000	0.000
87	A	229	GLN	0	-0.021	-0.024	32.896	0.002	0.002	0.000	0.000	0.000
88	A	230	LEU	0	0.092	0.065	34.334	0.001	0.001	0.000	0.000	0.000
89	A	231	ILE	0	-0.068	-0.034	29.070	0.001	0.001	0.000	0.000	0.000
90	A	232	GLN	0	-0.075	-0.045	32.706	0.004	0.004	0.000	0.000	0.000
91	A	233	ASN	0	-0.040	-0.033	35.727	0.000	0.000	0.000	0.000	0.000
92	A	234	ILE	0	0.055	0.041	33.484	0.000	0.000	0.000	0.000	0.000
93	A	235	SER	0	-0.045	-0.036	33.473	0.002	0.002	0.000	0.000	0.000
94	A	236	PRO	0	0.001	0.002	34.607	0.002	0.002	0.000	0.000	0.000
95	A	237	GLU	-1	-0.807	-0.931	36.682	0.015	0.015	0.000	0.000	0.000
96	A	238	ILE	0	-0.061	0.003	31.128	-0.001	-0.001	0.000	0.000	0.000
97	A	239	ASN	0	0.019	0.004	32.735	0.003	0.003	0.000	0.000	0.000
98	A	240	ASP	-1	-1.107	-1.022	33.745	0.021	0.021	0.000	0.000	0.000
99	A	241	ILE	0	-0.017	-0.026	34.863	-0.002	-0.002	0.000	0.000	0.000
100	A	242	LEU	0	-0.083	-0.030	28.661	0.000	0.000	0.000	0.000	0.000
101	A	243	SER	0	-0.074	-0.032	32.953	0.002	0.002	0.000	0.000	0.000
102	A	244	ILE	0	-0.028	-0.020	35.663	0.000	0.000	0.000	0.000	0.000
103	A	245	GLU	-1	-0.893	-0.947	36.383	0.026	0.026	0.000	0.000	0.000
104	A	246	GLU	-1	-1.017	-0.994	35.614	0.020	0.020	0.000	0.000	0.000
105	A	247	MET	0	0.001	-0.009	35.038	-0.003	-0.003	0.000	0.000	0.000
106	A	248	ALA	0	0.041	0.036	30.235	0.003	0.003	0.000	0.000	0.000
107	A	249	GLU	-1	-0.843	-0.959	26.718	0.014	0.014	0.000	0.000	0.000
108	A	250	ASP	-1	-0.969	-0.988	30.158	-0.003	-0.003	0.000	0.000	0.000
109	A	251	GLU	-1	-0.950	-0.981	33.544	0.002	0.002	0.000	0.000	0.000
110	A	252	VAL	0	0.059	0.061	30.215	0.000	0.000	0.000	0.000	0.000
111	A	253	LYS	1	0.928	0.952	30.609	0.011	0.011	0.000	0.000	0.000
112	A	254	ASN	0	-0.022	-0.022	32.646	-0.001	-0.001	0.000	0.000	0.000
113	A	255	LYS	1	0.906	0.968	35.611	-0.007	-0.007	0.000	0.000	0.000
114	A	256	ILE	0	0.101	0.033	30.960	0.000	0.000	0.000	0.000	0.000
115	A	257	LEU	0	0.010	-0.016	32.397	-0.001	-0.001	0.000	0.000	0.000
116	A	258	ARG	1	0.872	0.927	34.687	0.004	0.004	0.000	0.000	0.000
117	A	259	LEU	0	-0.048	-0.001	36.695	0.000	0.000	0.000	0.000	0.000
118	A	260	ILE	0	0.052	0.054	31.506	-0.001	-0.001	0.000	0.000	0.000
119	A	261	THR	0	0.031	0.004	35.530	0.000	0.000	0.000	0.000	0.000
120	A	262	LYS	1	0.995	1.010	37.500	-0.003	-0.003	0.000	0.000	0.000
121	A	263	GLU	-1	-0.968	-1.018	38.807	0.006	0.006	0.000	0.000	0.000
122	A	264	ALA	0	0.026	0.012	36.640	0.001	0.001	0.000	0.000	0.000
123	A	265	SER	0	-0.069	-0.026	38.622	-0.002	-0.002	0.000	0.000	0.000
124	A	266	LEU	0	-0.151	-0.063	41.734	0.000	0.000	0.000	0.000	0.000
125	A	267	LEU	0	0.018	0.007	38.754	0.001	0.001	0.000	0.000	0.000
126	A	268	THR	0	0.043	-0.014	40.718	0.000	0.000	0.000	0.000	0.000
127	A	269	ASP	-1	-0.911	-0.951	42.891	-0.004	-0.004	0.000	0.000	0.000
128	A	270	LYS	1	0.914	0.967	45.983	-0.001	-0.001	0.000	0.000	0.000
129	A	271	GLY	0	0.059	0.031	46.535	0.000	0.000	0.000	0.000	0.000
130	A	272	SER	0	-0.075	-0.048	48.311	0.000	0.000	0.000	0.000	0.000
131	A	273	LYS	1	0.858	0.922	50.058	0.005	0.005	0.000	0.000	0.000
132	A	274	ASP	-1	-0.828	-0.898	52.608	0.001	0.001	0.000	0.000	0.000
133	A	275	LYS	1	0.897	0.938	55.491	0.002	0.002	0.000	0.000	0.000
134	A	276	SER	0	-0.082	-0.069	58.420	0.000	0.000	0.000	0.000	0.000
135	A	277	VAL	0	0.071	0.045	59.010	0.000	0.000	0.000	0.000	0.000
136	A	278	VAL	0	-0.024	0.001	61.915	0.000	0.000	0.000	0.000	0.000
137	A	279	THR	0	0.007	0.003	64.241	0.000	0.000	0.000	0.000	0.000
138	A	280	GLU	-1	-0.905	-0.956	66.504	-0.002	-0.002	0.000	0.000	0.000
139	A	281	LEU	0	-0.043	0.001	69.533	0.000	0.000	0.000	0.000	0.000
140	A	282	TRP	0	0.027	0.003	72.204	0.000	0.000	0.000	0.000	0.000
141	A	283	LYS	1	0.933	0.975	71.748	0.003	0.003	0.000	0.000	0.000
142	A	284	PHE	0	-0.020	0.014	74.815	0.000	0.000	0.000	0.000	0.000
143	A	285	GLH	0	-0.008	-0.007	77.718	0.000	0.000	0.000	0.000	0.000
144	A	286	ASP	-1	-0.899	-0.961	80.359	-0.002	-0.002	0.000	0.000	0.000
145	A	287	LYS	1	0.934	0.971	79.646	0.003	0.003	0.000	0.000	0.000
146	A	288	ASP	-1	-0.884	-0.953	78.007	-0.003	-0.003	0.000	0.000	0.000
147	A	289	ARG	1	0.874	0.980	78.602	0.002	0.002	0.000	0.000	0.000
148	A	290	PHE	0	-0.007	-0.028	74.670	0.000	0.000	0.000	0.000	0.000
149	A	291	ALA	0	0.066	0.020	74.918	0.000	0.000	0.000	0.000	0.000
150	A	292	ARG	1	0.964	0.972	70.061	0.002	0.002	0.000	0.000	0.000
151	A	293	LYS	1	0.971	1.004	65.230	-0.001	-0.001	0.000	0.000	0.000
152	A	294	ARG	1	0.942	0.960	65.267	0.001	0.001	0.000	0.000	0.000
153	A	295	VAL	0	-0.060	-0.055	61.377	0.000	0.000	0.000	0.000	0.000
154	A	296	LYS	1	0.979	1.014	61.101	0.000	0.000	0.000	0.000	0.000
155	A	297	GLY	0	0.063	0.064	59.128	0.000	0.000	0.000	0.000	0.000
156	A	298	ARG	1	0.965	0.978	58.003	-0.005	-0.005	0.000	0.000	0.000
157	A	299	ALA	0	0.004	-0.018	61.084	0.000	0.000	0.000	0.000	0.000
158	A	300	PHE	0	-0.029	0.004	64.478	0.000	0.000	0.000	0.000	0.000
159	A	301	SER	0	-0.031	-0.023	66.524	0.000	0.000	0.000	0.000	0.000
160	A	302	TYR	0	0.037	0.011	69.643	0.000	0.000	0.000	0.000	0.000
161	A	303	GLU	-1	-0.890	-0.944	70.546	-0.001	-0.001	0.000	0.000	0.000
162	A	304	PHE	0	0.010	-0.021	73.935	0.000	0.000	0.000	0.000	0.000
163	A	305	ASN	0	-0.040	-0.010	77.238	0.000	0.000	0.000	0.000	0.000
164	A	306	ARG	1	0.947	0.968	79.544	0.002	0.002	0.000	0.000	0.000
165	A	307	LEU	0	0.057	0.004	79.726	0.000	0.000	0.000	0.000	0.000
166	A	308	SER	0	0.060	0.046	84.230	0.000	0.000	0.000	0.000	0.000
167	A	309	LYS	1	0.951	0.980	86.280	0.000	0.000	0.000	0.000	0.000
168	A	310	GLU	-1	-0.925	-0.956	87.745	0.000	0.000	0.000	0.000	0.000
169	A	311	LEU	0	0.038	-0.001	82.711	0.000	0.000	0.000	0.000	0.000
170	A	312	GLN	0	-0.076	-0.048	82.837	0.000	0.000	0.000	0.000	0.000
171	A	313	GLU	-1	-0.930	-0.965	83.478	0.001	0.001	0.000	0.000	0.000
172	A	314	GLU	-1	-0.812	-0.892	83.422	0.002	0.002	0.000	0.000	0.000
173	A	315	LEU	0	-0.032	-0.008	78.928	0.000	0.000	0.000	0.000	0.000
174	A	316	ASP	-1	-0.855	-0.933	81.010	0.001	0.001	0.000	0.000	0.000
175	A	317	ARG	1	0.932	0.963	81.973	-0.002	-0.002	0.000	0.000	0.000
176	A	318	MET	0	-0.020	-0.019	80.865	0.000	0.000	0.000	0.000	0.000
177	A	319	ILE	0	-0.037	-0.005	76.136	0.000	0.000	0.000	0.000	0.000
178	A	320	GLY	0	-0.007	-0.014	78.054	0.000	0.000	0.000	0.000	0.000
179	A	321	HIS	0	-0.052	-0.023	80.485	0.000	0.000	0.000	0.000	0.000
180	A	322	ILE	0	0.009	-0.015	74.431	0.000	0.000	0.000	0.000	0.000
181	A	323	LEU	0	-0.009	0.004	74.338	0.000	0.000	0.000	0.000	0.000
182	A	324	ARG	1	0.950	0.990	76.332	-0.003	-0.003	0.000	0.000	0.000
183	A	325	LYS	1	0.930	0.971	75.734	-0.004	-0.004	0.000	0.000	0.000
184	A	326	SER	0	-0.098	-0.050	73.554	0.000	0.000	0.000	0.000	0.000
185	A	327	LEU	0	-0.053	-0.031	73.506	0.000	0.000	0.000	0.000	0.000
186	A	328	ASP	-1	-0.892	-0.937	77.017	0.005	0.005	0.000	0.000	0.000
187	A	329	LYS	1	0.952	0.992	78.183	-0.006	-0.006	0.000	0.000	0.000
188	A	330	LYS	1	1.015	1.011	80.357	-0.006	-0.006	0.000	0.000	0.000
189	A	331	PRO	0	-0.069	-0.052	82.104	0.000	0.000	0.000	0.000	0.000
190	A	332	LYS	1	0.952	0.959	84.450	-0.007	-0.007	0.000	0.000	0.000
191	A	333	NME	0	0.086	0.068	88.322	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:ACE )