FMO DATABASE

FMODB ID: N9ZNQ

Calculation Name: 5EE2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EE2

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H4

Base Structure: X-ray

Registration Date: 2023-06-22

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-948809.943997
FMO2-HF: Nuclear repulsion	903864.171311
FMO2-HF: Total energy	-44945.772686
FMO2-MP2: Total energy	-45080.111438

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:194:LEU)

Summations of interaction energy for fragment #1(A:194:LEU)

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.
-12.101	-4.94	8.04	-4.326	-10.876	-0.029

Interaction energy analysis for fragmet #1(A:194:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.042

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	196	LYS	1	0.955	0.992	3.577	-3.347	-0.964	-0.015	-1.108	-1.260	-0.002
4	A	197	GLY	0	0.011	0.014	4.395	0.027	0.147	-0.001	-0.016	-0.103	0.000
5	A	198	LYS	1	0.801	0.907	6.790	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	199	ILE	0	-0.057	-0.032	3.256	0.025	0.438	0.052	-0.083	-0.382	0.000
7	A	200	THR	0	0.032	0.023	7.012	-0.178	-0.178	0.000	0.000	0.000	0.000
8	A	201	TYR	0	-0.005	-0.014	3.439	0.065	0.351	0.004	-0.046	-0.244	0.000
9	A	202	GLN	0	0.021	0.013	10.220	0.018	0.018	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.025	-0.020	12.062	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	204	TRP	0	0.017	0.011	14.673	0.019	0.019	0.000	0.000	0.000	0.000
12	A	205	GLY	0	0.010	-0.004	17.262	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	206	ILE	0	-0.001	0.001	19.242	0.023	0.023	0.000	0.000	0.000	0.000
14	A	207	ARG	1	0.776	0.884	21.865	0.160	0.160	0.000	0.000	0.000	0.000
15	A	208	VAL	0	0.023	0.016	24.692	0.008	0.008	0.000	0.000	0.000	0.000
16	A	209	ARG	1	0.845	0.906	27.905	0.119	0.119	0.000	0.000	0.000	0.000
17	A	210	ASN	0	-0.008	-0.008	31.125	0.004	0.004	0.000	0.000	0.000	0.000
18	A	211	GLY	0	0.006	0.002	32.727	0.004	0.004	0.000	0.000	0.000	0.000
19	A	212	GLN	0	0.013	0.018	30.667	0.006	0.006	0.000	0.000	0.000	0.000
20	A	213	PHE	0	0.006	-0.003	24.902	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	214	VAL	0	0.004	0.012	26.383	0.006	0.006	0.000	0.000	0.000	0.000
22	A	215	THR	0	0.056	0.015	22.477	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	216	SER	0	0.008	0.020	20.737	0.001	0.001	0.000	0.000	0.000	0.000
24	A	217	SER	0	-0.065	-0.026	21.739	0.009	0.009	0.000	0.000	0.000	0.000
25	A	235	VAL	0	-0.025	-0.020	23.156	0.000	0.000	0.000	0.000	0.000	0.000
26	A	236	LEU	0	-0.009	0.002	17.905	0.001	0.001	0.000	0.000	0.000	0.000
27	A	237	SER	0	0.033	0.034	17.543	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	238	PHE	0	0.002	0.004	14.035	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	239	ILE	0	-0.006	-0.006	9.722	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	240	THR	0	-0.014	-0.034	9.591	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	241	ALA	0	0.011	0.005	5.554	0.031	0.031	0.000	0.000	0.000	0.000
32	A	242	ASN	0	-0.045	-0.051	7.227	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	243	PHE	0	0.000	-0.029	2.709	-4.137	-1.778	3.728	-1.760	-4.327	-0.024
34	A	244	ASN	0	-0.016	0.001	5.516	0.047	0.047	0.000	0.000	0.000	0.000
35	A	245	SER	0	-0.049	-0.047	8.935	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	246	ASN	0	-0.042	-0.015	6.910	-0.317	-0.317	0.000	0.000	0.000	0.000
37	A	247	THR	0	0.015	0.013	8.703	0.192	0.192	0.000	0.000	0.000	0.000
38	A	248	LEU	0	0.004	-0.012	8.058	-0.197	-0.197	0.000	0.000	0.000	0.000
39	A	249	ALA	0	-0.033	-0.014	11.104	0.107	0.107	0.000	0.000	0.000	0.000
40	A	250	GLY	0	0.008	-0.009	13.225	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	251	LYS	1	0.955	0.993	15.454	0.225	0.225	0.000	0.000	0.000	0.000
42	A	252	ILE	0	-0.030	-0.008	16.384	0.002	0.002	0.000	0.000	0.000	0.000
43	A	253	LEU	0	0.024	0.011	19.157	0.012	0.012	0.000	0.000	0.000	0.000
44	A	254	GLY	0	0.047	0.019	22.407	0.002	0.002	0.000	0.000	0.000	0.000
45	A	255	ASN	0	-0.022	-0.012	25.148	0.008	0.008	0.000	0.000	0.000	0.000
46	A	256	SER	0	0.013	0.000	28.484	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	257	ASP	-1	-0.922	-0.941	29.798	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	258	TYR	0	-0.072	-0.065	20.637	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	259	GLY	0	0.013	0.012	26.956	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	260	PRO	0	-0.023	-0.029	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	261	ASP	-1	-0.803	-0.889	23.272	-0.172	-0.172	0.000	0.000	0.000	0.000
52	A	262	VAL	0	-0.064	-0.031	18.975	0.003	0.003	0.000	0.000	0.000	0.000
53	A	263	ASP	-1	-0.908	-0.954	19.743	-0.300	-0.300	0.000	0.000	0.000	0.000
54	A	264	ILE	0	0.023	0.005	14.016	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	265	GLN	0	0.002	0.000	16.813	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	266	ASN	0	-0.050	-0.016	15.767	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	267	ALA	0	0.032	0.024	12.274	0.025	0.025	0.000	0.000	0.000	0.000
58	A	268	THR	0	-0.022	-0.021	11.585	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	269	ILE	0	-0.015	0.004	4.897	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	270	THR	0	-0.001	-0.009	7.463	0.146	0.146	0.000	0.000	0.000	0.000
61	A	271	GLY	0	0.032	0.030	4.562	0.155	0.250	-0.001	-0.013	-0.081	0.000
62	A	272	PRO	0	-0.027	-0.017	2.481	-1.821	-0.727	0.899	-0.697	-1.295	0.001
63	A	273	THR	0	-0.038	-0.022	3.344	0.408	0.115	0.014	0.483	-0.204	0.000
64	A	274	PHE	0	0.035	0.001	6.222	-0.274	-0.274	0.000	0.000	0.000	0.000
65	A	275	SER	0	-0.020	-0.005	8.521	0.160	0.160	0.000	0.000	0.000	0.000
66	A	276	GLY	0	0.054	0.027	12.270	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	277	ASP	-1	-0.874	-0.917	15.416	-0.282	-0.282	0.000	0.000	0.000	0.000
68	A	278	ALA	0	-0.012	-0.009	17.759	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	279	THR	0	-0.010	-0.006	19.604	0.030	0.030	0.000	0.000	0.000	0.000
70	A	280	SER	0	0.009	-0.006	22.677	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	281	GLY	0	0.051	0.023	24.878	0.008	0.008	0.000	0.000	0.000	0.000
72	A	282	GLY	0	-0.026	-0.010	28.104	0.009	0.009	0.000	0.000	0.000	0.000
73	A	283	LYS	1	0.912	0.972	26.950	0.131	0.131	0.000	0.000	0.000	0.000
74	A	284	SER	0	0.043	0.011	23.960	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	285	GLY	0	-0.011	-0.010	21.432	0.015	0.015	0.000	0.000	0.000	0.000
76	A	286	LYS	1	0.894	0.949	18.778	0.244	0.244	0.000	0.000	0.000	0.000
77	A	287	LEU	0	-0.005	-0.010	12.330	0.015	0.015	0.000	0.000	0.000	0.000
78	A	288	GLU	-1	-0.916	-0.968	12.637	-0.334	-0.334	0.000	0.000	0.000	0.000
79	A	289	GLY	0	0.013	0.001	10.038	0.058	0.058	0.000	0.000	0.000	0.000
80	A	290	LYS	1	0.873	0.956	5.944	0.217	0.217	0.000	0.000	0.000	0.000
81	A	291	PHE	0	0.051	0.020	2.369	-1.358	-1.232	3.356	-1.011	-2.471	-0.004
82	A	292	PHE	0	-0.016	-0.014	3.997	-0.091	0.264	0.005	-0.052	-0.309	0.000
83	A	302	GLU	-1	-0.963	-0.990	9.635	0.040	0.040	0.000	0.000	0.000	0.000
84	A	303	VAL	0	-0.039	-0.022	3.931	-0.072	0.083	0.000	-0.020	-0.135	0.000
85	A	304	SER	0	0.031	0.006	6.131	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	305	ILE	0	-0.023	0.009	5.907	-0.184	-0.184	0.000	0.000	0.000	0.000
87	A	306	GLY	0	0.023	0.004	8.026	0.130	0.130	0.000	0.000	0.000	0.000
88	A	307	GLY	0	-0.003	-0.004	9.973	-0.087	-0.087	0.000	0.000	0.000	0.000
89	A	308	LYS	1	0.889	0.963	12.552	0.329	0.329	0.000	0.000	0.000	0.000
90	A	309	ILE	0	-0.004	-0.007	15.751	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	310	THR	0	-0.005	0.013	18.280	0.020	0.020	0.000	0.000	0.000	0.000
92	A	311	PHE	0	0.010	-0.008	21.446	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	312	ASP	-1	-0.902	-0.966	24.555	-0.159	-0.159	0.000	0.000	0.000	0.000
94	A	313	GLY	0	-0.054	-0.019	27.114	0.010	0.010	0.000	0.000	0.000	0.000
95	A	314	ASP	-1	-0.883	-0.939	28.273	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	315	ARG	1	0.916	0.942	24.671	0.149	0.149	0.000	0.000	0.000	0.000
97	A	316	SER	0	-0.059	-0.023	26.787	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	317	LEU	0	0.003	0.003	25.107	0.001	0.001	0.000	0.000	0.000	0.000
99	A	318	ASP	-1	-0.754	-0.843	22.549	-0.191	-0.191	0.000	0.000	0.000	0.000
100	A	319	THR	0	-0.075	-0.035	18.720	0.007	0.007	0.000	0.000	0.000	0.000
101	A	320	VAL	0	0.010	0.006	16.139	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	321	PHE	0	-0.004	-0.012	11.352	0.018	0.018	0.000	0.000	0.000	0.000
103	A	322	GLY	0	0.037	0.012	12.536	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	323	GLY	0	0.027	0.007	11.647	0.023	0.023	0.000	0.000	0.000	0.000
105	A	324	VAL	0	0.018	0.020	9.711	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	325	SER	0	-0.057	-0.030	7.405	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	326	TYR	0	-0.024	-0.017	9.401	0.060	0.060	0.000	0.000	0.000	0.000
108	A	327	GLU	-1	-0.820	-0.881	11.017	0.042	0.042	0.000	0.000	0.000	0.000
109	A	328	LYS	1	0.941	0.969	5.269	-0.996	-0.996	0.000	0.000	0.000	0.000
110	A	329	LYS	1	0.936	0.969	8.886	0.020	0.020	0.000	0.000	0.000	0.000
111	A	330	LEU	0	0.012	0.007	4.648	-0.120	-0.052	-0.001	-0.003	-0.065	0.000
112	A	331	ASP	-1	-0.853	-0.932	7.426	0.836	0.836	0.000	0.000	0.000	0.000
113	A	332	ASP	-1	-0.866	-0.877	9.932	-0.295	-0.295	0.000	0.000	0.000	0.000
114	A	333	THR	0	0.015	0.010	10.101	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	334	SER	0	-0.059	-0.071	12.662	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	335	GLN	0	0.066	0.022	12.300	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	336	ASP	-1	-0.822	-0.881	13.401	-0.424	-0.424	0.000	0.000	0.000	0.000
118	A	337	THR	0	0.015	0.008	11.511	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	338	ASN	0	0.005	0.008	13.513	0.006	0.006	0.000	0.000	0.000	0.000
120	A	339	HIS	0	0.023	0.062	13.703	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	340	LEU	0	-0.035	-0.015	10.387	0.051	0.051	0.000	0.000	0.000	0.000
122	A	341	THR	0	-0.051	-0.055	14.476	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:LEU)